Skipping 780 KB..
Full Logsrc/ScriptTcl.C:1032:90: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"firstTimestep must be a multiple of stepsPerCycle",TCL_VOLATILE);
^
src/ScriptTcl.C:1036:92: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"number of steps must be a multiple of stepsPerCycle",TCL_VOLATILE);
^
src/ScriptTcl.C:1040:107: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"run called with minimization enabled; use minimize command instead",TCL_VOLATILE);
^
src/ScriptTcl.C: In static member function 'static int ScriptTcl::Tcl_minimize(ClientData, Tcl_Interp*, int, char**)':
src/ScriptTcl.C:1066:53: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"wrong # args",TCL_VOLATILE);
^
src/ScriptTcl.C:1074:77: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"number of steps must be non-negative",TCL_VOLATILE);
^
src/ScriptTcl.C:1079:90: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"firstTimestep must be a multiple of stepsPerCycle",TCL_VOLATILE);
^
src/ScriptTcl.C:1083:92: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"number of steps must be a multiple of stepsPerCycle",TCL_VOLATILE);
^
src/ScriptTcl.C: In static member function 'static int ScriptTcl::Tcl_moveallby(ClientData, Tcl_Interp*, int, char**)':
src/ScriptTcl.C:1108:55: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp, "wrong # args", TCL_VOLATILE);
^
src/ScriptTcl.C:1120:62: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"argument not a vector",TCL_VOLATILE);
^
src/ScriptTcl.C: In static member function 'static int ScriptTcl::Tcl_move(ClientData, Tcl_Interp*, int, char**)':
src/ScriptTcl.C:1139:53: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"wrong # args",TCL_VOLATILE);
^
src/ScriptTcl.C:1147:82: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"syntax is 'move <id> to|by {<x> <y> <z>}'",TCL_VOLATILE);
^
src/ScriptTcl.C:1157:68: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"third argument not a vector",TCL_VOLATILE);
^
src/ScriptTcl.C: In static member function 'static int ScriptTcl::Tcl_output(ClientData, Tcl_Interp*, int, char**)':
src/ScriptTcl.C:1185:53: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"too few args",TCL_VOLATILE);
^
src/ScriptTcl.C:1189:54: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"too many args",TCL_VOLATILE);
^
src/ScriptTcl.C:1194:59: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"file name too long",TCL_VOLATILE);
^
src/ScriptTcl.C:1207:62: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
"first arg not withforces or onlyforces",TCL_VOLATILE);
^
src/ScriptTcl.C: In static member function 'static int ScriptTcl::Tcl_measure(ClientData, Tcl_Interp*, int, char**)':
src/ScriptTcl.C:1246:53: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"wrong # args",TCL_VOLATILE);
^
src/ScriptTcl.C: In static member function 'static int ScriptTcl::Tcl_colvarbias(ClientData, Tcl_Interp*, int, char**)':
src/ScriptTcl.C:1273:53: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"wrong # args",TCL_VOLATILE);
^
src/ScriptTcl.C:1278:66: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"colvars module not active",TCL_VOLATILE);
^
src/ScriptTcl.C:1290:82: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"energydiff requires a previous timestep",TCL_VOLATILE);
^
src/ScriptTcl.C:1302:69: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"unknown colvarbias operation",TCL_VOLATILE);
^
src/ScriptTcl.C: In static member function 'static int ScriptTcl::Tcl_colvarvalue(ClientData, Tcl_Interp*, int, char**)':
src/ScriptTcl.C:1315:53: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"wrong # args",TCL_VOLATILE);
^
src/ScriptTcl.C:1320:66: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"colvars module not active",TCL_VOLATILE);
^
src/ScriptTcl.C: In static member function 'static int ScriptTcl::Tcl_colvarfreq(ClientData, Tcl_Interp*, int, char**)':
src/ScriptTcl.C:1366:53: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"wrong # args",TCL_VOLATILE);
^
src/ScriptTcl.C:1371:66: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"colvars module not active",TCL_VOLATILE);
^
src/ScriptTcl.C: In static member function 'static int ScriptTcl::Tcl_colvars(ClientData, Tcl_Interp*, int, char**)':
src/ScriptTcl.C:1388:66: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"colvars module not active",TCL_VOLATILE);
^
src/ScriptTcl.C: In static member function 'static int ScriptTcl::Tcl_checkpoint(ClientData, Tcl_Interp*, int, char**)':
src/ScriptTcl.C:1413:53: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"wrong # args",TCL_VOLATILE);
^
src/ScriptTcl.C: In static member function 'static int ScriptTcl::Tcl_revert(ClientData, Tcl_Interp*, int, char**)':
src/ScriptTcl.C:1427:53: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"wrong # args",TCL_VOLATILE);
^
src/ScriptTcl.C: In static member function 'static int ScriptTcl::Tcl_checkpointReplica(ClientData, Tcl_Interp*, int, char**)':
src/ScriptTcl.C:1452:74: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"args: <key> ?<replica> or global?",TCL_VOLATILE);
^
src/ScriptTcl.C:1461:76: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"args: <key> ?<replica> or global?",TCL_VOLATILE);
^
src/ScriptTcl.C:1467:115: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"replicaUniformPatchGrids is required for checkpointing on other replicas",TCL_VOLATILE);
^
src/ScriptTcl.C:450:63: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"negative replica index",TCL_VOLATILE); \
^
src/ScriptTcl.C:1472:3: note: in expansion of macro 'CHECK_REPLICA'
CHECK_REPLICA(replica);
^
src/ScriptTcl.C:454:67: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"non-existent replica index",TCL_VOLATILE); \
^
src/ScriptTcl.C:1472:3: note: in expansion of macro 'CHECK_REPLICA'
CHECK_REPLICA(replica);
^
src/ScriptTcl.C:1485:100: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"checkpointStore/Load/Swap/Free called via unrecognized name",TCL_VOLATILE);
^
src/ScriptTcl.C: In static member function 'static int ScriptTcl::Tcl_replicaDcdFile(ClientData, Tcl_Interp*, int, char**)':
src/ScriptTcl.C:1495:94: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"replicaDcdFile not supported in memory-optimized builds",TCL_VOLATILE);
^
src/ScriptTcl.C:1503:71: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"args: <index>|off ?<filename>?",TCL_VOLATILE);
^
src/ScriptTcl.C: In static member function 'static int ScriptTcl::Tcl_callback(ClientData, Tcl_Interp*, int, char**)':
src/ScriptTcl.C:1520:53: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"wrong # args",TCL_VOLATILE);
^
src/ScriptTcl.C: In static member function 'static int ScriptTcl::Tcl_reinitatoms(ClientData, Tcl_Interp*, int, char**)':
src/ScriptTcl.C:1554:53: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"wrong # args",TCL_VOLATILE);
^
src/ScriptTcl.C: In static member function 'static int ScriptTcl::Tcl_reloadStructure(ClientData, Tcl_Interp*, int, char**)':
src/ScriptTcl.C:1907:60: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
Tcl_SetResult(interp,"unknown structure",TCL_VOLATILE);
^
CC -std=c++11 -DNOHOSTNAME -DNO_GETPWUID -I.rootdir/charm-6.7.1/gni-crayxe-smp/include -DCMK_OPTIMIZE=1 -Isrc -Iinc -Iplugins/include -DSTATIC_PLUGIN -I.rootdir/tcl/include -DNAMD_TCL -I/opt/cray/fftw/3.3.4.10/interlagos/include -DNAMD_FFTW -DNAMD_FFTW_3 -DNAMD_CUDA -I. -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/CUPTI/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/Debugger/include -I.rootdir/cub -DMEM_OPT_VERSION -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -DUSE_CKLOOP=1 -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -o obj/WorkDistrib.o -c src/WorkDistrib.C
src/SimParameters.C: In member function 'void SimParameters::print_config(ParseOptions&, ConfigList*, char*&)':
src/SimParameters.C:5925:34: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
case CUBIC: approx_str = "C1 CUBIC"; break;
^
src/SimParameters.C:5926:34: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
case QUINTIC: approx_str = "C1 QUINTIC"; break;
^
src/SimParameters.C:5927:34: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
case QUINTIC2: approx_str = "C2 QUINTIC"; break;
^
src/SimParameters.C:5928:34: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
case SEPTIC: approx_str = "C1 SEPTIC"; break;
^
src/SimParameters.C:5929:34: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
case SEPTIC3: approx_str = "C3 SEPTIC"; break;
^
src/SimParameters.C:5930:34: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
case NONIC: approx_str = "C1 NONIC"; break;
^
src/SimParameters.C:5931:34: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
case NONIC4: approx_str = "C4 NONIC"; break;
^
src/SimParameters.C:5932:34: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
case C1HERMITE:approx_str = "C1 HERMITE"; break;
^
src/SimParameters.C:5933:34: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
default: approx_str = "UNKNOWN"; break;
^
src/SimParameters.C:5936:33: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
case TAYLOR2: split_str = "C2 TAYLOR"; break;
^
src/SimParameters.C:5937:33: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
case TAYLOR3: split_str = "C3 TAYLOR"; break;
^
src/SimParameters.C:5938:33: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
case TAYLOR4: split_str = "C4 TAYLOR"; break;
^
src/SimParameters.C:5939:33: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
case TAYLOR5: split_str = "C5 TAYLOR"; break;
^
src/SimParameters.C:5940:33: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
case TAYLOR6: split_str = "C6 TAYLOR"; break;
^
src/SimParameters.C:5941:33: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
case TAYLOR7: split_str = "C7 TAYLOR"; break;
^
src/SimParameters.C:5942:33: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
case TAYLOR8: split_str = "C8 TAYLOR"; break;
^
src/SimParameters.C:5943:33: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
default: split_str = "UNKNOWN"; break;
^
In file included from src/SimParameters.h:21:0,
from src/GridForceGrid.h:14,
from src/Molecule.h:31,
from src/ComputeNonbondedUtil.h:16,
from src/SimParameters.C:21:
src/SimParameters.C: In member function 'void SimParameters::parse_mgrid_params(ConfigList*)':
src/MGridforceParams.h:18:37: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
#define MGRIDFORCEPARAMS_DEFAULTKEY "BaseGridForceParams"
^
src/SimParameters.C:6178:25: note: in expansion of macro 'MGRIDFORCEPARAMS_DEFAULTKEY'
char *default_key = MGRIDFORCEPARAMS_DEFAULTKEY;
^
src/SimParameters.C: In member function 'void SimParameters::print_mgrid_params()':
src/SimParameters.C:6621:22: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
char *qcol_msg = "Use atom charge";
^
CC -std=c++11 -DNOHOSTNAME -DNO_GETPWUID -I.rootdir/charm-6.7.1/gni-crayxe-smp/include -DCMK_OPTIMIZE=1 -Isrc -Iinc -Iplugins/include -DSTATIC_PLUGIN -I.rootdir/tcl/include -DNAMD_TCL -I/opt/cray/fftw/3.3.4.10/interlagos/include -DNAMD_FFTW -DNAMD_FFTW_3 -DNAMD_CUDA -I. -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/CUPTI/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/Debugger/include -I.rootdir/cub -DMEM_OPT_VERSION -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -DUSE_CKLOOP=1 -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -o obj/pub3dfft.o -c src/pub3dfft.C
CC -std=c++11 -DNOHOSTNAME -DNO_GETPWUID -I.rootdir/charm-6.7.1/gni-crayxe-smp/include -DCMK_OPTIMIZE=1 -Isrc -Iinc -Iplugins/include -DSTATIC_PLUGIN -I.rootdir/tcl/include -DNAMD_TCL -I/opt/cray/fftw/3.3.4.10/interlagos/include -DNAMD_FFTW -DNAMD_FFTW_3 -DNAMD_CUDA -I. -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/CUPTI/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/Debugger/include -I.rootdir/cub -DMEM_OPT_VERSION -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -DUSE_CKLOOP=1 -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -o obj/vmdsock.o -c src/vmdsock.C
CC -std=c++11 -DNOHOSTNAME -DNO_GETPWUID -I.rootdir/charm-6.7.1/gni-crayxe-smp/include -DCMK_OPTIMIZE=1 -Isrc -Iinc -Iplugins/include -DSTATIC_PLUGIN -I.rootdir/tcl/include -DNAMD_TCL -I/opt/cray/fftw/3.3.4.10/interlagos/include -DNAMD_FFTW -DNAMD_FFTW_3 -DNAMD_CUDA -I. -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/CUPTI/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/Debugger/include -I.rootdir/cub -DMEM_OPT_VERSION -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -DUSE_CKLOOP=1 -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -o obj/parm.o -c src/parm.C
src/parm.C: In member function 'int parm::readparm(char*)':
src/parm.C:184:27: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
if (!moveto(file,"TITLE"))
^
src/parm.C:194:31: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
{ if (!moveto(file,"POINTERS"))
^
src/parm.C:318:31: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
if (!moveto(file,"ATOM_NAME"))
^
src/parm.C:332:28: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
if (!moveto(file,"CHARGE"))
^
src/parm.C:350:26: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
if (!moveto(file,"MASS"))
^
src/parm.C:368:38: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
{ if (!moveto(file,"ATOM_TYPE_INDEX"))
^
src/parm.C:389:44: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
{ if (!moveto(file,"NUMBER_EXCLUDED_ATOMS"))
^
src/parm.C:410:43: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
{ if (!moveto(file,"NONBONDED_PARM_INDEX"))
^
src/parm.C:431:35: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
if (!moveto(file,"RESIDUE_LABEL"))
^
src/parm.C:443:38: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
{ if (!moveto(file,"RESIDUE_POINTER"))
^
src/parm.C:465:41: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
if (!moveto(file,"BOND_FORCE_CONSTANT"))
^
src/parm.C:483:38: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
if (!moveto(file,"BOND_EQUIL_VALUE"))
^
src/parm.C:501:42: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
if (!moveto(file,"ANGLE_FORCE_CONSTANT"))
^
src/parm.C:519:39: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
if (!moveto(file,"ANGLE_EQUIL_VALUE"))
^
src/parm.C:537:45: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
if (!moveto(file,"DIHEDRAL_FORCE_CONSTANT"))
^
src/parm.C:555:42: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
if (!moveto(file,"DIHEDRAL_PERIODICITY"))
^
src/parm.C:573:36: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
if (!moveto(file,"DIHEDRAL_PHASE"))
^
src/parm.C:591:27: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
if (!moveto(file,"SOLTY"))
^
src/parm.C:610:41: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
if (!moveto(file,"LENNARD_JONES_ACOEF"))
^
src/parm.C:629:41: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
if (!moveto(file,"LENNARD_JONES_BCOEF"))
^
src/parm.C:650:41: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
{ if (!moveto(file,"BONDS_INC_HYDROGEN"))
^
src/parm.C:682:45: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
{ if (!moveto(file,"BONDS_WITHOUT_HYDROGEN"))
^
src/parm.C:715:42: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
{ if (!moveto(file,"ANGLES_INC_HYDROGEN"))
^
src/parm.C:750:46: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
{ if (!moveto(file,"ANGLES_WITHOUT_HYDROGEN"))
^
src/parm.C:786:45: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
{ if (!moveto(file,"DIHEDRALS_INC_HYDROGEN"))
^
src/parm.C:823:49: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
{ if (!moveto(file,"DIHEDRALS_WITHOUT_HYDROGEN"))
^
src/parm.C:855:42: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
{ if (!moveto(file,"EXCLUDED_ATOMS_LIST"))
^
src/parm.C:876:33: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
if (!moveto(file,"HBOND_ACOEF"))
^
src/parm.C:894:33: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
if (!moveto(file,"HBOND_BCOEF"))
^
src/parm.C:912:27: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
if (!moveto(file,"HBCUT"))
^
src/parm.C:933:37: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
if (!moveto(file,"AMBER_ATOM_TYPE"))
^
src/parm.C:945:47: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
if (!moveto(file,"TREE_CHAIN_CLASSIFICATION"))
^
src/parm.C:957:33: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
{ if (!moveto(file,"JOIN_ARRAY"))
^
src/parm.C:980:29: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
{ if (!moveto(file,"IROTAT"))
^
src/parm.C:1009:40: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
{ if (!moveto(file,"SOLVENT_POINTERS"))
^
src/parm.C:1034:42: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
{ if (!moveto(file,"ATOMS_PER_MOLECULE"))
^
src/parm.C:1050:37: warning: deprecated conversion from string constant to 'char*' [-Wwrite-strings]
if (!moveto(file,"BOX_DIMENSIONS"))
^
CC -std=c++11 -DNOHOSTNAME -DNO_GETPWUID -I.rootdir/charm-6.7.1/gni-crayxe-smp/include -DCMK_OPTIMIZE=1 -Isrc -Iinc -Iplugins/include -DSTATIC_PLUGIN -I.rootdir/tcl/include -DNAMD_TCL -I/opt/cray/fftw/3.3.4.10/interlagos/include -DNAMD_FFTW -DNAMD_FFTW_3 -DNAMD_CUDA -I. -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/CUPTI/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/Debugger/include -I.rootdir/cub -DMEM_OPT_VERSION -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -DUSE_CKLOOP=1 -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -o obj/imd.o -c src/imd.C
CC -std=c++11 -DNOHOSTNAME -DNO_GETPWUID -I.rootdir/charm-6.7.1/gni-crayxe-smp/include -DCMK_OPTIMIZE=1 -Isrc -Iinc -Iplugins/include -DSTATIC_PLUGIN -I.rootdir/tcl/include -DNAMD_TCL -I/opt/cray/fftw/3.3.4.10/interlagos/include -DNAMD_FFTW -DNAMD_FFTW_3 -DNAMD_CUDA -I. -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/CUPTI/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/Debugger/include -I.rootdir/cub -DMEM_OPT_VERSION -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -DUSE_CKLOOP=1 -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -o obj/CompressPsf.o -c src/CompressPsf.C
CC -std=c++11 -DNOHOSTNAME -DNO_GETPWUID -I.rootdir/charm-6.7.1/gni-crayxe-smp/include -DCMK_OPTIMIZE=1 -Isrc -Iinc -Iplugins/include -DSTATIC_PLUGIN -I.rootdir/tcl/include -DNAMD_TCL -I/opt/cray/fftw/3.3.4.10/interlagos/include -DNAMD_FFTW -DNAMD_FFTW_3 -DNAMD_CUDA -I. -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/CUPTI/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/Debugger/include -I.rootdir/cub -DMEM_OPT_VERSION -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -DUSE_CKLOOP=1 -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -o obj/PluginIOMgr.o -c src/PluginIOMgr.C
CC -std=c++11 -DNOHOSTNAME -DNO_GETPWUID -I.rootdir/charm-6.7.1/gni-crayxe-smp/include -DCMK_OPTIMIZE=1 -Isrc -Iinc -Iplugins/include -DSTATIC_PLUGIN -I.rootdir/tcl/include -DNAMD_TCL -I/opt/cray/fftw/3.3.4.10/interlagos/include -DNAMD_FFTW -DNAMD_FFTW_3 -DNAMD_CUDA -I. -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/CUPTI/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/Debugger/include -I.rootdir/cub -DMEM_OPT_VERSION -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -DUSE_CKLOOP=1 -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -o obj/DataExchanger.o -c src/DataExchanger.C
CC -std=c++11 -DNOHOSTNAME -DNO_GETPWUID -I.rootdir/charm-6.7.1/gni-crayxe-smp/include -DCMK_OPTIMIZE=1 -Isrc -Iinc -Iplugins/include -DSTATIC_PLUGIN -I.rootdir/tcl/include -DNAMD_TCL -I/opt/cray/fftw/3.3.4.10/interlagos/include -DNAMD_FFTW -DNAMD_FFTW_3 -DNAMD_CUDA -I. -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/CUPTI/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/Debugger/include -I.rootdir/cub -DMEM_OPT_VERSION -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -DUSE_CKLOOP=1 -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -o obj/ParallelIOMgr.o -c src/ParallelIOMgr.C
/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/bin/nvcc -O3 -ftz=true --maxrregcount 48 -arch sm_35 -Xcompiler "-m64" -DNAMD_CUDA -I. -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/CUPTI/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/Debugger/include -I.rootdir/cub -Xptxas -v -o obj/ComputeNonbondedCUDAKernel.o -c `echo src/`ComputeNonbondedCUDAKernel.cu
/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/bin/nvcc -O3 -ftz=true --maxrregcount 48 -arch sm_35 -Xcompiler "-m64" -DNAMD_CUDA -I. -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/CUPTI/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/Debugger/include -I.rootdir/cub -Xptxas -v -o obj/ComputePmeCUDAKernel.o -c `echo src/`ComputePmeCUDAKernel.cu
In file included from inc/CudaPmeSolver.decl.h:7:0,
from inc/ComputePmeCUDAMgr.decl.h:7,
from inc/main.decl.h:109,
from src/WorkDistrib.C:30:
inc/PmeSolver.decl.h:2007:35: warning: 'auto_ptr' is deprecated (declared at /opt/gcc/4.9.3/snos/include/g++/backward/auto_ptr.h:87) [-Wdeprecated-declarations]
std::auto_ptr<SDAG::Dependency> __dep; \
^
src/PmeSolver.h:167:3: note: in expansion of macro 'PmePencilXY_SDAG_CODE'
PmePencilXY_SDAG_CODE
^
inc/PmeSolver.decl.h:2519:35: warning: 'auto_ptr' is deprecated (declared at /opt/gcc/4.9.3/snos/include/g++/backward/auto_ptr.h:87) [-Wdeprecated-declarations]
std::auto_ptr<SDAG::Dependency> __dep; \
^
src/PmeSolver.h:194:3: note: in expansion of macro 'PmePencilX_SDAG_CODE'
PmePencilX_SDAG_CODE
^
inc/PmeSolver.decl.h:2995:35: warning: 'auto_ptr' is deprecated (declared at /opt/gcc/4.9.3/snos/include/g++/backward/auto_ptr.h:87) [-Wdeprecated-declarations]
std::auto_ptr<SDAG::Dependency> __dep; \
^
src/PmeSolver.h:221:3: note: in expansion of macro 'PmePencilY_SDAG_CODE'
PmePencilY_SDAG_CODE
^
inc/PmeSolver.decl.h:3607:35: warning: 'auto_ptr' is deprecated (declared at /opt/gcc/4.9.3/snos/include/g++/backward/auto_ptr.h:87) [-Wdeprecated-declarations]
std::auto_ptr<SDAG::Dependency> __dep; \
^
src/PmeSolver.h:249:3: note: in expansion of macro 'PmePencilZ_SDAG_CODE'
PmePencilZ_SDAG_CODE
^
In file included from inc/main.decl.h:109:0,
from src/WorkDistrib.C:30:
inc/ComputePmeCUDAMgr.decl.h:2086:35: warning: 'auto_ptr' is deprecated (declared at /opt/gcc/4.9.3/snos/include/g++/backward/auto_ptr.h:87) [-Wdeprecated-declarations]
std::auto_ptr<SDAG::Dependency> __dep; \
^
src/ComputePmeCUDAMgr.h:432:3: note: in expansion of macro 'ComputePmeCUDAMgr_SDAG_CODE'
ComputePmeCUDAMgr_SDAG_CODE;
^
/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/bin/nvcc -O3 -ftz=true --maxrregcount 48 -arch sm_35 -Xcompiler "-m64" -DNAMD_CUDA -I. -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/CUPTI/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/Debugger/include -I.rootdir/cub -Xptxas -v -o obj/CudaComputeGBISKernel.o -c `echo src/`CudaComputeGBISKernel.cu
/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/bin/nvcc -O3 -ftz=true --maxrregcount 48 -arch sm_35 -Xcompiler "-m64" -DNAMD_CUDA -I. -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/CUPTI/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/Debugger/include -I.rootdir/cub -Xptxas -v -o obj/CudaComputeNonbondedKernel.o -c `echo src/`CudaComputeNonbondedKernel.cu
ptxas info : 0 bytes gmem
ptxas info : Compiling entry function '_Z28cuda_pme_charges_batched_devILi8EEvPKfPKPfPiS5_PS2_S5_S5_S5_S5_' for 'sm_35'
ptxas info : Function properties for _Z28cuda_pme_charges_batched_devILi8EEvPKfPKPfPiS5_PS2_S5_S5_S5_S5_
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 37 registers, 1920 bytes smem, 392 bytes cmem[0], 4 bytes cmem[2]
ptxas info : Compiling entry function '_Z20cuda_pme_charges_devILi6EEvPKfPKPfPiS5_S2_iiii' for 'sm_35'
ptxas info : Function properties for _Z20cuda_pme_charges_devILi6EEvPKfPKPfPiS5_S2_iiii
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 37 registers, 1616 bytes smem, 376 bytes cmem[0], 12 bytes cmem[2]
ptxas info : Compiling entry function '_Z19cuda_pme_forces_devILi6EEvPKfPKPfS4_iii' for 'sm_35'
ptxas info : Function properties for _Z19cuda_pme_forces_devILi6EEvPKfPKPfS4_iii
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 5672 bytes smem, 356 bytes cmem[0], 12 bytes cmem[2]
ptxas info : Compiling entry function '_Z28cuda_pme_charges_batched_devILi4EEvPKfPKPfPiS5_PS2_S5_S5_S5_S5_' for 'sm_35'
ptxas info : Function properties for _Z28cuda_pme_charges_batched_devILi4EEvPKfPKPfPiS5_PS2_S5_S5_S5_S5_
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 40 registers, 1344 bytes smem, 392 bytes cmem[0]
ptxas info : Compiling entry function '_Z19cuda_pme_forces_devILi4EEvPKfPKPfS4_iii' for 'sm_35'
ptxas info : Function properties for _Z19cuda_pme_forces_devILi4EEvPKfPKPfS4_iii
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 5208 bytes smem, 356 bytes cmem[0]
ptxas info : Compiling entry function '_Z20cuda_pme_charges_devILi8EEvPKfPKPfPiS5_S2_iiii' for 'sm_35'
ptxas info : Function properties for _Z20cuda_pme_charges_devILi8EEvPKfPKPfPiS5_S2_iiii
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 35 registers, 1920 bytes smem, 376 bytes cmem[0], 4 bytes cmem[2]
ptxas info : Compiling entry function '_Z28cuda_pme_charges_batched_devILi6EEvPKfPKPfPiS5_PS2_S5_S5_S5_S5_' for 'sm_35'
ptxas info : Function properties for _Z28cuda_pme_charges_batched_devILi6EEvPKfPKPfPiS5_PS2_S5_S5_S5_S5_
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 38 registers, 1616 bytes smem, 392 bytes cmem[0], 12 bytes cmem[2]
ptxas info : Compiling entry function '_Z20cuda_pme_charges_devILi4EEvPKfPKPfPiS5_S2_iiii' for 'sm_35'
ptxas info : Function properties for _Z20cuda_pme_charges_devILi4EEvPKfPKPfPiS5_S2_iiii
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 38 registers, 1344 bytes smem, 376 bytes cmem[0]
ptxas info : Compiling entry function '_Z19cuda_pme_forces_devILi8EEvPKfPKPfS4_iii' for 'sm_35'
ptxas info : Function properties for _Z19cuda_pme_forces_devILi8EEvPKfPKPfS4_iii
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 6168 bytes smem, 356 bytes cmem[0]
/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/bin/nvcc -O3 -ftz=true --maxrregcount 48 -arch sm_35 -Xcompiler "-m64" -DNAMD_CUDA -I. -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/CUPTI/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/Debugger/include -I.rootdir/cub -Xptxas -v -o obj/CudaPmeSolverUtilKernel.o -c `echo src/`CudaPmeSolverUtilKernel.cu
/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/bin/nvcc -O3 -ftz=true --maxrregcount 48 -arch sm_35 -Xcompiler "-m64" -DNAMD_CUDA -I. -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/CUPTI/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/Debugger/include -I.rootdir/cub -Xptxas -v -o obj/CudaTileListKernel.o -c `echo src/`CudaTileListKernel.cu
ptxas info : Overriding global maxrregcount 48 with entry-specific value 40 computed using thread count
ptxas info : Overriding global maxrregcount 48 with entry-specific value 40 computed using thread count
ptxas info : Overriding global maxrregcount 48 with entry-specific value 40 computed using thread count
ptxas info : Overriding global maxrregcount 48 with entry-specific value 40 computed using thread count
/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/bin/nvcc -O3 -ftz=true --maxrregcount 48 -arch sm_35 -Xcompiler "-m64" -DNAMD_CUDA -I. -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/CUPTI/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/Debugger/include -I.rootdir/cub -Xptxas -v -o obj/DeviceCUDAkernel.o -c `echo src/`DeviceCUDAkernel.cu
ptxas info : Overriding global maxrregcount 48 with entry-specific value 80 computed using thread count
ptxas info : Overriding global maxrregcount 48 with entry-specific value 80 computed using thread count
ptxas info : Overriding global maxrregcount 48 with entry-specific value 80 computed using thread count
ptxas info : Overriding global maxrregcount 48 with entry-specific value 80 computed using thread count
ptxas info : Overriding global maxrregcount 48 with entry-specific value 80 computed using thread count
ptxas info : Overriding global maxrregcount 48 with entry-specific value 80 computed using thread count
ptxas info : 0 bytes gmem, 8192 bytes cmem[3]
ptxas info : Compiling entry function '_Z13dev_nonbondedPK10patch_pairPK4atomPK10atom_paramPKiPjP6float4SC_SC_SC_PfSD_SD_SD_SA_PiPKjiiiSE_P8exclmaski6float3SJ_SJ_ffi' for 'sm_35'
ptxas info : Function properties for _Z13dev_nonbondedPK10patch_pairPK4atomPK10atom_paramPKiPjP6float4SC_SC_SC_PfSD_SD_SD_SA_PiPKjiiiSE_P8exclmaski6float3SJ_SJ_ffi
8 bytes stack frame, 8 bytes spill stores, 20 bytes spill loads
ptxas info : Used 40 registers, 288 bytes smem, 540 bytes cmem[0], 12 bytes cmem[2], 2 textures
ptxas info : Compiling entry function '_Z22dev_nonbonded_pairlistPK10patch_pairPK4atomPK10atom_paramPKiPjP6float4SC_SC_SC_PfSD_SD_SD_SA_PiPKjiiiSE_P8exclmaski6float3SJ_SJ_ffi' for 'sm_35'
ptxas info : Function properties for _Z22dev_nonbonded_pairlistPK10patch_pairPK4atomPK10atom_paramPKiPjP6float4SC_SC_SC_PfSD_SD_SD_SA_PiPKjiiiSE_P8exclmaski6float3SJ_SJ_ffi
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 47 registers, 1648 bytes smem, 540 bytes cmem[0], 12 bytes cmem[2], 2 textures
ptxas info : Compiling entry function '_Z18dev_nonbonded_slowPK10patch_pairPK4atomPK10atom_paramPKiPjP6float4SC_SC_SC_PfSD_SD_SD_SA_PiPKjiiiSE_P8exclmaski6float3SJ_SJ_ffi' for 'sm_35'
ptxas info : Function properties for _Z18dev_nonbonded_slowPK10patch_pairPK4atomPK10atom_paramPKiPjP6float4SC_SC_SC_PfSD_SD_SD_SA_PiPKjiiiSE_P8exclmaski6float3SJ_SJ_ffi
56 bytes stack frame, 220 bytes spill stores, 204 bytes spill loads
ptxas info : Used 40 registers, 480 bytes smem, 540 bytes cmem[0], 12 bytes cmem[2], 2 textures
ptxas info : Compiling entry function '_Z27dev_nonbonded_slow_pairlistPK10patch_pairPK4atomPK10atom_paramPKiPjP6float4SC_SC_SC_PfSD_SD_SD_SA_PiPKjiiiSE_P8exclmaski6float3SJ_SJ_ffi' for 'sm_35'
ptxas info : Function properties for _Z27dev_nonbonded_slow_pairlistPK10patch_pairPK4atomPK10atom_paramPKiPjP6float4SC_SC_SC_PfSD_SD_SD_SA_PiPKjiiiSE_P8exclmaski6float3SJ_SJ_ffi
32 bytes stack frame, 44 bytes spill stores, 116 bytes spill loads
ptxas info : Used 48 registers, 3232 bytes smem, 540 bytes cmem[0], 20 bytes cmem[2], 2 textures
ptxas info : Compiling entry function '_Z14GBIS_P2_KernelPK10patch_pairPK4atomPKfPfS7_fffffff6float3S8_S8_iiP6float4SA_S7_S7_Pj' for 'sm_35'
ptxas info : Function properties for _Z14GBIS_P2_KernelPK10patch_pairPK4atomPKfPfS7_fffffff6float3S8_S8_iiP6float4SA_S7_S7_Pj
8 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 46 registers, 2112 bytes smem, 472 bytes cmem[0], 40 bytes cmem[2]
ptxas info : Compiling entry function '_Z25dev_nonbonded_slow_energyPK10patch_pairPK4atomPK10atom_paramPKiPjP6float4SC_SC_SC_PfSD_SD_SD_SA_PiPKjiiiSE_P8exclmaski6float3SJ_SJ_ffi' for 'sm_35'
ptxas info : Function properties for _Z25dev_nonbonded_slow_energyPK10patch_pairPK4atomPK10atom_paramPKiPjP6float4SC_SC_SC_PfSD_SD_SD_SA_PiPKjiiiSE_P8exclmaski6float3SJ_SJ_ffi
56 bytes stack frame, 244 bytes spill stores, 236 bytes spill loads
ptxas info : Used 40 registers, 480 bytes smem, 544 bytes cmem[0], 12 bytes cmem[2], 3 textures
ptxas info : Compiling entry function '_Z34dev_nonbonded_slow_energy_pairlistPK10patch_pairPK4atomPK10atom_paramPKiPjP6float4SC_SC_SC_PfSD_SD_SD_SA_PiPKjiiiSE_P8exclmaski6float3SJ_SJ_ffi' for 'sm_35'
ptxas info : Function properties for _Z34dev_nonbonded_slow_energy_pairlistPK10patch_pairPK4atomPK10atom_paramPKiPjP6float4SC_SC_SC_PfSD_SD_SD_SA_PiPKjiiiSE_P8exclmaski6float3SJ_SJ_ffi
32 bytes stack frame, 60 bytes spill stores, 144 bytes spill loads
ptxas info : Used 48 registers, 3232 bytes smem, 544 bytes cmem[0], 20 bytes cmem[2], 3 textures
ptxas info : Compiling entry function '_Z14GBIS_P1_KernelPK10patch_pairPK4atomPKfS6_PfS7_ff6float3S8_S8_Pj' for 'sm_35'
ptxas info : Function properties for _Z14GBIS_P1_KernelPK10patch_pairPK4atomPKfS6_PfS7_ff6float3S8_S8_Pj
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 42 registers, 576 bytes smem, 424 bytes cmem[0], 60 bytes cmem[2]
ptxas info : Compiling entry function '_Z20dev_nonbonded_energyPK10patch_pairPK4atomPK10atom_paramPKiPjP6float4SC_SC_SC_PfSD_SD_SD_SA_PiPKjiiiSE_P8exclmaski6float3SJ_SJ_ffi' for 'sm_35'
ptxas info : Function properties for _Z20dev_nonbonded_energyPK10patch_pairPK4atomPK10atom_paramPKiPjP6float4SC_SC_SC_PfSD_SD_SD_SA_PiPKjiiiSE_P8exclmaski6float3SJ_SJ_ffi
8 bytes stack frame, 8 bytes spill stores, 24 bytes spill loads
ptxas info : Used 40 registers, 288 bytes smem, 544 bytes cmem[0], 12 bytes cmem[2], 3 textures
ptxas info : Compiling entry function '_Z29dev_nonbonded_energy_pairlistPK10patch_pairPK4atomPK10atom_paramPKiPjP6float4SC_SC_SC_PfSD_SD_SD_SA_PiPKjiiiSE_P8exclmaski6float3SJ_SJ_ffi' for 'sm_35'
ptxas info : Function properties for _Z29dev_nonbonded_energy_pairlistPK10patch_pairPK4atomPK10atom_paramPKiPjP6float4SC_SC_SC_PfSD_SD_SD_SA_PiPKjiiiSE_P8exclmaski6float3SJ_SJ_ffi
8 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 1648 bytes smem, 544 bytes cmem[0], 12 bytes cmem[2], 3 textures
ptxas info : Compiling entry function '_Z14GBIS_P3_KernelPK10patch_pairPK4atomPKfS6_S6_fff6float3S7_S7_P6float4S9_Pj' for 'sm_35'
ptxas info : Function properties for _Z14GBIS_P3_KernelPK10patch_pairPK4atomPKfS6_S6_fff6float3S7_S7_P6float4S9_Pj
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 46 registers, 1600 bytes smem, 432 bytes cmem[0], 64 bytes cmem[2]
ptxas info : 1 bytes gmem
ptxas info : Compiling entry function '_Z11GBIS_KernelILb1ELb0ELi2EEviPK8TileListPKiPK15PatchPairRecordfffPK6float4f9GBISParamIXT1_EEPKfSE_SE_PfPS8_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z11GBIS_KernelILb1ELb0ELi2EEviPK8TileListPKiPK15PatchPairRecordfffPK6float4f9GBISParamIXT1_EEPKfSE_SE_PfPS8_P20TileListVirialEnergy
8 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 58 registers, 464 bytes cmem[0], 44 bytes cmem[2]
ptxas info : Compiling entry function '_Z11GBIS_KernelILb0ELb0ELi3EEviPK8TileListPKiPK15PatchPairRecordfffPK6float4f9GBISParamIXT1_EEPKfSE_SE_PfPS8_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z11GBIS_KernelILb0ELb0ELi3EEviPK8TileListPKiPK15PatchPairRecordfffPK6float4f9GBISParamIXT1_EEPKfSE_SE_PfPS8_P20TileListVirialEnergy
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 46 registers, 432 bytes cmem[0], 64 bytes cmem[2]
ptxas info : Compiling entry function '_Z11GBIS_KernelILb0ELb0ELi2EEviPK8TileListPKiPK15PatchPairRecordfffPK6float4f9GBISParamIXT1_EEPKfSE_SE_PfPS8_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z11GBIS_KernelILb0ELb0ELi2EEviPK8TileListPKiPK15PatchPairRecordfffPK6float4f9GBISParamIXT1_EEPKfSE_SE_PfPS8_P20TileListVirialEnergy
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 49 registers, 464 bytes cmem[0], 44 bytes cmem[2]
ptxas info : Compiling entry function '_Z11GBIS_KernelILb1ELb1ELi2EEviPK8TileListPKiPK15PatchPairRecordfffPK6float4f9GBISParamIXT1_EEPKfSE_SE_PfPS8_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z11GBIS_KernelILb1ELb1ELi2EEviPK8TileListPKiPK15PatchPairRecordfffPK6float4f9GBISParamIXT1_EEPKfSE_SE_PfPS8_P20TileListVirialEnergy
8 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 66 registers, 464 bytes cmem[0], 44 bytes cmem[2]
ptxas info : Compiling entry function '_Z11GBIS_KernelILb0ELb0ELi1EEviPK8TileListPKiPK15PatchPairRecordfffPK6float4f9GBISParamIXT1_EEPKfSE_SE_PfPS8_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z11GBIS_KernelILb0ELb0ELi1EEviPK8TileListPKiPK15PatchPairRecordfffPK6float4f9GBISParamIXT1_EEPKfSE_SE_PfPS8_P20TileListVirialEnergy
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 42 registers, 432 bytes cmem[0], 60 bytes cmem[2]
ptxas info : Compiling entry function '_ZN3cub11EmptyKernelIvEEvv' for 'sm_35'
ptxas info : Function properties for _ZN3cub11EmptyKernelIvEEvv
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 2 registers, 320 bytes cmem[0]
ptxas info : Compiling entry function '_Z11GBIS_KernelILb0ELb1ELi2EEviPK8TileListPKiPK15PatchPairRecordfffPK6float4f9GBISParamIXT1_EEPKfSE_SE_PfPS8_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z11GBIS_KernelILb0ELb1ELi2EEviPK8TileListPKiPK15PatchPairRecordfffPK6float4f9GBISParamIXT1_EEPKfSE_SE_PfPS8_P20TileListVirialEnergy
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 57 registers, 464 bytes cmem[0], 44 bytes cmem[2]
cc -Iplugins/molfile_plugin/src -Iplugins/include -DSTATIC_PLUGIN -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -o obj/dcdplugin.o -c -DVMDPLUGIN=molfile_dcdplugin plugins/molfile_plugin/src/dcdplugin.c
ptxas info : 0 bytes gmem
ptxas info : Compiling entry function '_Z21read_CUDA_ARCH_kernelPi' for 'sm_35'
ptxas info : Function properties for _Z21read_CUDA_ARCH_kernelPi
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 4 registers, 328 bytes cmem[0]
cc -Iplugins/molfile_plugin/src -Iplugins/include -DSTATIC_PLUGIN -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -o obj/jsplugin.o -c -DVMDPLUGIN=molfile_jsplugin plugins/molfile_plugin/src/jsplugin.c
cc -Iplugins/molfile_plugin/src -Iplugins/include -DSTATIC_PLUGIN -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -o obj/namdbinplugin.o -c -DVMDPLUGIN=molfile_namdbinplugin plugins/molfile_plugin/src/namdbinplugin.c
cc -Iplugins/molfile_plugin/src -Iplugins/include -DSTATIC_PLUGIN -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -o obj/pdbplugin.o -c -DVMDPLUGIN=molfile_pdbplugin plugins/molfile_plugin/src/pdbplugin.c
cc -Iplugins/molfile_plugin/src -Iplugins/include -DSTATIC_PLUGIN -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -o obj/psfplugin.o -c -DVMDPLUGIN=molfile_psfplugin plugins/molfile_plugin/src/psfplugin.c
cc -Isb/src -Iplugins/include -DSTATIC_PLUGIN -DPSFGEN_USEPLUGINS -I.rootdir/tcl/include -DNAMD_TCL -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -o obj/tcl_psfgen.o -c sb/src/tcl_psfgen.c
cc -Isb/src -Iplugins/include -DSTATIC_PLUGIN -DPSFGEN_USEPLUGINS -I.rootdir/tcl/include -DNAMD_TCL -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -o obj/charmm_file.o -c sb/src/charmm_file.c
cc -Isb/src -Iplugins/include -DSTATIC_PLUGIN -DPSFGEN_USEPLUGINS -I.rootdir/tcl/include -DNAMD_TCL -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -o obj/charmm_parse_topo_defs.o -c sb/src/charmm_parse_topo_defs.c
cc -Isb/src -Iplugins/include -DSTATIC_PLUGIN -DPSFGEN_USEPLUGINS -I.rootdir/tcl/include -DNAMD_TCL -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -o obj/extract_alias.o -c sb/src/extract_alias.c
cc -Isb/src -Iplugins/include -DSTATIC_PLUGIN -DPSFGEN_USEPLUGINS -I.rootdir/tcl/include -DNAMD_TCL -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -o obj/hash.o -c sb/src/hash.c
cc -Isb/src -Iplugins/include -DSTATIC_PLUGIN -DPSFGEN_USEPLUGINS -I.rootdir/tcl/include -DNAMD_TCL -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -o obj/hasharray.o -c sb/src/hasharray.c
cc -Isb/src -Iplugins/include -DSTATIC_PLUGIN -DPSFGEN_USEPLUGINS -I.rootdir/tcl/include -DNAMD_TCL -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -o obj/memarena.o -c sb/src/memarena.c
cc -Isb/src -Iplugins/include -DSTATIC_PLUGIN -DPSFGEN_USEPLUGINS -I.rootdir/tcl/include -DNAMD_TCL -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -o obj/pdb_file.o -c sb/src/pdb_file.c
cc -Isb/src -Iplugins/include -DSTATIC_PLUGIN -DPSFGEN_USEPLUGINS -I.rootdir/tcl/include -DNAMD_TCL -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -o obj/pdb_file_extract.o -c sb/src/pdb_file_extract.c
cc -Isb/src -Iplugins/include -DSTATIC_PLUGIN -DPSFGEN_USEPLUGINS -I.rootdir/tcl/include -DNAMD_TCL -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -o obj/psf_file.o -c sb/src/psf_file.c
cc -Isb/src -Iplugins/include -DSTATIC_PLUGIN -DPSFGEN_USEPLUGINS -I.rootdir/tcl/include -DNAMD_TCL -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -o obj/psf_file_extract.o -c sb/src/psf_file_extract.c
cc -Isb/src -Iplugins/include -DSTATIC_PLUGIN -DPSFGEN_USEPLUGINS -I.rootdir/tcl/include -DNAMD_TCL -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -o obj/topo_defs.o -c sb/src/topo_defs.c
cc -Isb/src -Iplugins/include -DSTATIC_PLUGIN -DPSFGEN_USEPLUGINS -I.rootdir/tcl/include -DNAMD_TCL -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -o obj/topo_mol.o -c sb/src/topo_mol.c
cc -Isb/src -Iplugins/include -DSTATIC_PLUGIN -DPSFGEN_USEPLUGINS -I.rootdir/tcl/include -DNAMD_TCL -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -o obj/topo_mol_output.o -c sb/src/topo_mol_output.c
cc -Isb/src -Iplugins/include -DSTATIC_PLUGIN -DPSFGEN_USEPLUGINS -I.rootdir/tcl/include -DNAMD_TCL -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -o obj/topo_mol_pluginio.o -c sb/src/topo_mol_pluginio.c
cc -Isb/src -Iplugins/include -DSTATIC_PLUGIN -DPSFGEN_USEPLUGINS -I.rootdir/tcl/include -DNAMD_TCL -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -o obj/stringhash.o -c sb/src/stringhash.c
src/sortreplicas.c: In function 'main':
src/sortreplicas.c:52:5: warning: incompatible implicit declaration of built-in function 'exit'
exit(-1);
^
src/sortreplicas.c:85:7: warning: incompatible implicit declaration of built-in function 'exit'
exit(-1);
^
src/sortreplicas.c:92:7: warning: incompatible implicit declaration of built-in function 'exit'
exit(-1);
^
src/sortreplicas.c:102:9: warning: incompatible implicit declaration of built-in function 'exit'
exit(-1);
^
src/sortreplicas.c:110:9: warning: incompatible implicit declaration of built-in function 'exit'
exit(-1);
^
src/sortreplicas.c:131:7: warning: incompatible implicit declaration of built-in function 'exit'
exit(-1);
^
src/sortreplicas.c:138:7: warning: incompatible implicit declaration of built-in function 'exit'
exit(-1);
^
src/sortreplicas.c:146:9: warning: incompatible implicit declaration of built-in function 'exit'
exit(-1);
^
src/sortreplicas.c:172:9: warning: incompatible implicit declaration of built-in function 'exit'
exit(-1);
^
src/sortreplicas.c:178:11: warning: incompatible implicit declaration of built-in function 'exit'
exit(-1);
^
src/sortreplicas.c:188:9: warning: incompatible implicit declaration of built-in function 'exit'
exit(-1);
^
src/sortreplicas.c:193:9: warning: incompatible implicit declaration of built-in function 'exit'
exit(-1);
^
src/sortreplicas.c:219:11: warning: incompatible implicit declaration of built-in function 'exit'
exit(-1);
^
src/sortreplicas.c:225:11: warning: incompatible implicit declaration of built-in function 'exit'
exit(-1);
^
src/sortreplicas.c:259:3: warning: incompatible implicit declaration of built-in function 'free'
free(frame.coords);
^
src/sortreplicas.c:281:3: warning: incompatible implicit declaration of built-in function 'exit'
exit(0);
^
cc -Isb/src -Iplugins/include -DSTATIC_PLUGIN -DPSFGEN_USEPLUGINS -I.rootdir/tcl/include -DNAMD_TCL -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -o obj/tcl_main.o -c sb/src/tcl_main.c
cc -Isb/src -Iplugins/include -DSTATIC_PLUGIN -DPSFGEN_USEPLUGINS -I.rootdir/tcl/include -DNAMD_TCL -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -o obj/sortreplicas.o -c src/sortreplicas.c
CC -std=c++11 -DNOHOSTNAME -DNO_GETPWUID -I.rootdir/charm-6.7.1/gni-crayxe-smp/include -DCMK_OPTIMIZE=1 -Isrc -Iinc -Iplugins/include -DSTATIC_PLUGIN -I.rootdir/tcl/include -DNAMD_TCL -I/opt/cray/fftw/3.3.4.10/interlagos/include -DNAMD_FFTW -DNAMD_FFTW_3 -DNAMD_CUDA -I. -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/CUPTI/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/Debugger/include -I.rootdir/cub -DMEM_OPT_VERSION -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -DUSE_CKLOOP=1 -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -o obj/ComputeMoa.o -c src/ComputeMoa.C
CC -std=c++11 -DNOHOSTNAME -DNO_GETPWUID -I.rootdir/charm-6.7.1/gni-crayxe-smp/include -DCMK_OPTIMIZE=1 -Isrc -Iinc -Iplugins/include -DSTATIC_PLUGIN -I.rootdir/tcl/include -DNAMD_TCL -I/opt/cray/fftw/3.3.4.10/interlagos/include -DNAMD_FFTW -DNAMD_FFTW_3 -DNAMD_CUDA -I. -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/CUPTI/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/Debugger/include -I.rootdir/cub -DMEM_OPT_VERSION -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -DUSE_CKLOOP=1 -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -o obj/ComputeMsm.o -c src/ComputeMsm.C
CC -std=c++11 -DNOHOSTNAME -DNO_GETPWUID -I.rootdir/charm-6.7.1/gni-crayxe-smp/include -DCMK_OPTIMIZE=1 -Isrc -Iinc -Iplugins/include -DSTATIC_PLUGIN -I.rootdir/tcl/include -DNAMD_TCL -I/opt/cray/fftw/3.3.4.10/interlagos/include -DNAMD_FFTW -DNAMD_FFTW_3 -DNAMD_CUDA -I. -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/CUPTI/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/Debugger/include -I.rootdir/cub -DMEM_OPT_VERSION -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -DUSE_CKLOOP=1 -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -o obj/ComputeMsmSerial.o -c src/ComputeMsmSerial.C
CC -std=c++11 -DNOHOSTNAME -DNO_GETPWUID -I.rootdir/charm-6.7.1/gni-crayxe-smp/include -DCMK_OPTIMIZE=1 -Isrc -Iinc -Iplugins/include -DSTATIC_PLUGIN -I.rootdir/tcl/include -DNAMD_TCL -I/opt/cray/fftw/3.3.4.10/interlagos/include -DNAMD_FFTW -DNAMD_FFTW_3 -DNAMD_CUDA -I. -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/CUPTI/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/Debugger/include -I.rootdir/cub -DMEM_OPT_VERSION -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -DUSE_CKLOOP=1 -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -o obj/ComputeFmmSerial.o -c src/ComputeFmmSerial.C
ptxas info : 1 bytes gmem, 8192 bytes cmem[3]
ptxas info : Compiling entry function '_Z20nonbondedForceKernelILb0ELb1ELb0ELb0ELb0EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z20nonbondedForceKernelILb0ELb1ELb0ELb0ELb0EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy
16 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 41 registers, 584 bytes cmem[0]
ptxas info : Compiling entry function '_Z20nonbondedForceKernelILb0ELb1ELb0ELb0ELb1EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z20nonbondedForceKernelILb0ELb1ELb0ELb0ELb1EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy
16 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 47 registers, 584 bytes cmem[0]
ptxas info : Compiling entry function '_Z20nonbondedForceKernelILb0ELb1ELb0ELb1ELb0EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z20nonbondedForceKernelILb0ELb1ELb0ELb1ELb0EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy
40 bytes stack frame, 24 bytes spill stores, 24 bytes spill loads
ptxas info : Used 48 registers, 584 bytes cmem[0], 8 bytes cmem[2]
ptxas info : Compiling entry function '_Z20nonbondedForceKernelILb0ELb1ELb0ELb1ELb1EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z20nonbondedForceKernelILb0ELb1ELb0ELb1ELb1EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy
56 bytes stack frame, 40 bytes spill stores, 56 bytes spill loads
ptxas info : Used 48 registers, 584 bytes cmem[0], 8 bytes cmem[2]
ptxas info : Compiling entry function '_Z20nonbondedForceKernelILb1ELb1ELb0ELb0ELb0EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z20nonbondedForceKernelILb1ELb1ELb0ELb0ELb0EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy
16 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 584 bytes cmem[0]
ptxas info : Compiling entry function '_Z20nonbondedForceKernelILb1ELb1ELb0ELb0ELb1EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z20nonbondedForceKernelILb1ELb1ELb0ELb0ELb1EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy
16 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 584 bytes cmem[0]
ptxas info : Compiling entry function '_Z20nonbondedForceKernelILb1ELb1ELb0ELb1ELb1EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z20nonbondedForceKernelILb1ELb1ELb0ELb1ELb1EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy
80 bytes stack frame, 60 bytes spill stores, 76 bytes spill loads
ptxas info : Used 48 registers, 584 bytes cmem[0], 8 bytes cmem[2]
ptxas info : Compiling entry function '_Z24reduceVirialEnergyKernelbbbiPK20TileListVirialEnergyP12VirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z24reduceVirialEnergyKernelbbbiPK20TileListVirialEnergyP12VirialEnergy
120 bytes stack frame, 16 bytes spill stores, 32 bytes spill loads
ptxas info : Used 48 registers, 624 bytes smem, 344 bytes cmem[0]
ptxas info : Compiling entry function '_Z20nonbondedForceKernelILb1ELb1ELb0ELb1ELb0EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z20nonbondedForceKernelILb1ELb1ELb0ELb1ELb0EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy
64 bytes stack frame, 44 bytes spill stores, 44 bytes spill loads
ptxas info : Used 48 registers, 584 bytes cmem[0], 8 bytes cmem[2]
ptxas info : Compiling entry function '_Z20nonbondedForceKernelILb1ELb0ELb0ELb0ELb0EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z20nonbondedForceKernelILb1ELb0ELb0ELb0ELb0EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 42 registers, 584 bytes cmem[0]
ptxas info : Compiling entry function '_Z20nonbondedForceKernelILb1ELb0ELb0ELb0ELb1EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z20nonbondedForceKernelILb1ELb0ELb0ELb0ELb1EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 46 registers, 584 bytes cmem[0]
ptxas info : Compiling entry function '_Z20nonbondedForceKernelILb1ELb0ELb0ELb1ELb0EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z20nonbondedForceKernelILb1ELb0ELb0ELb1ELb0EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy
40 bytes stack frame, 32 bytes spill stores, 32 bytes spill loads
ptxas info : Used 48 registers, 584 bytes cmem[0], 8 bytes cmem[2]
ptxas info : Compiling entry function '_Z20nonbondedForceKernelILb1ELb0ELb0ELb1ELb1EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z20nonbondedForceKernelILb1ELb0ELb0ELb1ELb1EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy
56 bytes stack frame, 48 bytes spill stores, 64 bytes spill loads
ptxas info : Used 48 registers, 584 bytes cmem[0], 8 bytes cmem[2]
ptxas info : Compiling entry function '_Z20nonbondedForceKernelILb0ELb0ELb0ELb1ELb0EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z20nonbondedForceKernelILb0ELb0ELb0ELb1ELb0EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy
16 bytes stack frame, 12 bytes spill stores, 12 bytes spill loads
ptxas info : Used 48 registers, 584 bytes cmem[0], 8 bytes cmem[2]
ptxas info : Compiling entry function '_Z20nonbondedForceKernelILb0ELb0ELb0ELb1ELb1EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z20nonbondedForceKernelILb0ELb0ELb0ELb1ELb1EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy
32 bytes stack frame, 28 bytes spill stores, 44 bytes spill loads
ptxas info : Used 48 registers, 584 bytes cmem[0], 8 bytes cmem[2]
ptxas info : Compiling entry function '_Z20nonbondedForceKernelILb0ELb0ELb0ELb0ELb0EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z20nonbondedForceKernelILb0ELb0ELb0ELb0ELb0EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 40 registers, 584 bytes cmem[0]
ptxas info : Compiling entry function '_Z20nonbondedForceKernelILb0ELb0ELb0ELb0ELb1EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z20nonbondedForceKernelILb0ELb0ELb0ELb0ELb1EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 41 registers, 584 bytes cmem[0]
ptxas info : Compiling entry function '_ZN3cub11EmptyKernelIvEEvv' for 'sm_35'
ptxas info : Function properties for _ZN3cub11EmptyKernelIvEEvv
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 2 registers, 320 bytes cmem[0]
ptxas info : Compiling entry function '_Z20nonbondedForceKernelILb0ELb0ELb1ELb0ELb0EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z20nonbondedForceKernelILb0ELb0ELb1ELb0ELb0EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 584 bytes cmem[0]
ptxas info : Compiling entry function '_Z20nonbondedForceKernelILb0ELb0ELb1ELb0ELb1EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z20nonbondedForceKernelILb0ELb0ELb1ELb0ELb1EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 584 bytes cmem[0]
ptxas info : Compiling entry function '_Z20nonbondedForceKernelILb0ELb0ELb1ELb1ELb0EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z20nonbondedForceKernelILb0ELb0ELb1ELb1ELb0EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy
48 bytes stack frame, 40 bytes spill stores, 40 bytes spill loads
ptxas info : Used 48 registers, 584 bytes cmem[0], 8 bytes cmem[2]
ptxas info : Compiling entry function '_Z20nonbondedForceKernelILb0ELb0ELb1ELb1ELb1EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z20nonbondedForceKernelILb0ELb0ELb1ELb1ELb1EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy
64 bytes stack frame, 56 bytes spill stores, 72 bytes spill loads
ptxas info : Used 48 registers, 584 bytes cmem[0], 8 bytes cmem[2]
ptxas info : Compiling entry function '_Z20nonbondedForceKernelILb1ELb0ELb1ELb0ELb0EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z20nonbondedForceKernelILb1ELb0ELb1ELb0ELb0EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy
8 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 584 bytes cmem[0]
ptxas info : Compiling entry function '_Z20nonbondedForceKernelILb1ELb0ELb1ELb0ELb1EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z20nonbondedForceKernelILb1ELb0ELb1ELb0ELb1EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy
8 bytes stack frame, 8 bytes spill stores, 8 bytes spill loads
ptxas info : Used 48 registers, 584 bytes cmem[0]
ptxas info : Compiling entry function '_Z20nonbondedForceKernelILb1ELb0ELb1ELb1ELb1EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z20nonbondedForceKernelILb1ELb0ELb1ELb1ELb1EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy
88 bytes stack frame, 96 bytes spill stores, 120 bytes spill loads
ptxas info : Used 48 registers, 584 bytes cmem[0], 8 bytes cmem[2]
ptxas info : Compiling entry function '_Z27reduceNonbondedVirialKernelbiPK6float4S1_S1_P12VirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z27reduceNonbondedVirialKernelbiPK6float4S1_S1_P12VirialEnergy
72 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 45 registers, 164 bytes smem, 360 bytes cmem[0]
ptxas info : Compiling entry function '_Z20nonbondedForceKernelILb1ELb0ELb1ELb1ELb0EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z20nonbondedForceKernelILb1ELb0ELb1ELb1ELb0EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy
72 bytes stack frame, 80 bytes spill stores, 88 bytes spill loads
ptxas info : Used 48 registers, 584 bytes cmem[0], 8 bytes cmem[2]
ptxas info : Compiling entry function '_Z20nonbondedForceKernelILb0ELb1ELb1ELb0ELb0EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z20nonbondedForceKernelILb0ELb1ELb1ELb0ELb0EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy
16 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 47 registers, 584 bytes cmem[0]
ptxas info : Compiling entry function '_Z20nonbondedForceKernelILb0ELb1ELb1ELb0ELb1EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z20nonbondedForceKernelILb0ELb1ELb1ELb0ELb1EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy
16 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 584 bytes cmem[0]
ptxas info : Compiling entry function '_Z20nonbondedForceKernelILb0ELb1ELb1ELb1ELb0EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z20nonbondedForceKernelILb0ELb1ELb1ELb1ELb0EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy
72 bytes stack frame, 52 bytes spill stores, 52 bytes spill loads
ptxas info : Used 48 registers, 584 bytes cmem[0], 8 bytes cmem[2]
ptxas info : Compiling entry function '_Z20nonbondedForceKernelILb0ELb1ELb1ELb1ELb1EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z20nonbondedForceKernelILb0ELb1ELb1ELb1ELb1EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy
88 bytes stack frame, 68 bytes spill stores, 84 bytes spill loads
ptxas info : Used 48 registers, 584 bytes cmem[0], 8 bytes cmem[2]
ptxas info : Compiling entry function '_Z20nonbondedForceKernelILb1ELb1ELb1ELb0ELb0EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z20nonbondedForceKernelILb1ELb1ELb1ELb0ELb0EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy
24 bytes stack frame, 4 bytes spill stores, 4 bytes spill loads
ptxas info : Used 47 registers, 584 bytes cmem[0]
ptxas info : Compiling entry function '_Z20nonbondedForceKernelILb1ELb1ELb1ELb0ELb1EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z20nonbondedForceKernelILb1ELb1ELb1ELb0ELb1EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy
32 bytes stack frame, 20 bytes spill stores, 28 bytes spill loads
ptxas info : Used 48 registers, 584 bytes cmem[0]
ptxas info : Compiling entry function '_Z20nonbondedForceKernelILb1ELb1ELb1ELb1ELb1EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z20nonbondedForceKernelILb1ELb1ELb1ELb1ELb1EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy
112 bytes stack frame, 108 bytes spill stores, 132 bytes spill loads
ptxas info : Used 48 registers, 584 bytes cmem[0], 8 bytes cmem[2]
ptxas info : Compiling entry function '_Z22reduceGBISEnergyKerneliPK20TileListVirialEnergyP12VirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z22reduceGBISEnergyKerneliPK20TileListVirialEnergyP12VirialEnergy
8 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 20 registers, 296 bytes smem, 344 bytes cmem[0]
ptxas info : Compiling entry function '_Z20nonbondedForceKernelILb1ELb1ELb1ELb1ELb0EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy' for 'sm_35'
ptxas info : Function properties for _Z20nonbondedForceKernelILb1ELb1ELb1ELb1ELb0EEviiPK8TileListP8TileExclPKiiPK6float2S6_fffPK6float4fyyifPK15PatchPairRecordS6_PK4int2PKjPjPiSM_P12TileListStatPK11BoundingBoxPSA_SS_iSL_PK15CudaPatchRecordSS_SS_SM_SM_P20TileListVirialEnergy
96 bytes stack frame, 92 bytes spill stores, 100 bytes spill loads
ptxas info : Used 48 registers, 584 bytes cmem[0], 8 bytes cmem[2]
CC -std=c++11 -DNOHOSTNAME -DNO_GETPWUID -I.rootdir/charm-6.7.1/gni-crayxe-smp/include -DCMK_OPTIMIZE=1 -Isrc -Iinc -Iplugins/include -DSTATIC_PLUGIN -I.rootdir/tcl/include -DNAMD_TCL -I/opt/cray/fftw/3.3.4.10/interlagos/include -DNAMD_FFTW -DNAMD_FFTW_3 -DNAMD_CUDA -I. -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/CUPTI/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/Debugger/include -I.rootdir/cub -DMEM_OPT_VERSION -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -DUSE_CKLOOP=1 -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -o obj/main.o -c src/main.C
CC -std=c++11 -DNOHOSTNAME -DNO_GETPWUID -I.rootdir/charm-6.7.1/gni-crayxe-smp/include -DCMK_OPTIMIZE=1 -Isrc -Iinc -Iplugins/include -DSTATIC_PLUGIN -I.rootdir/tcl/include -DNAMD_TCL -I/opt/cray/fftw/3.3.4.10/interlagos/include -DNAMD_FFTW -DNAMD_FFTW_3 -DNAMD_CUDA -I. -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/CUPTI/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/Debugger/include -I.rootdir/cub -DMEM_OPT_VERSION -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -DUSE_CKLOOP=1 -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -o obj/mainfunc.o -c src/mainfunc.C
ptxas info : 0 bytes gmem
ptxas info : Compiling entry function '_Z18gather_force_orthoIf6float3Li6ELb1ELb0EEvPK6float4iiiiiiiiiifffPKfyiPT0_' for 'sm_35'
ptxas info : Function properties for _Z18gather_force_orthoIf6float3Li6ELb1ELb0EEvPK6float4iiiiiiiiiifffPKfyiPT0_
72 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 46 registers, 5504 bytes smem, 416 bytes cmem[0]
ptxas info : Compiling entry function '_Z26spread_charge_ortho_kernelIfLi6ELb1ELb0EEvPK6float4ifffiiiiiiiiiPT_' for 'sm_35'
ptxas info : Function properties for _Z26spread_charge_ortho_kernelIfLi6ELb1ELb0EEvPK6float4ifffiiiiiiiiiPT_
24 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 30 registers, 2688 bytes smem, 392 bytes cmem[0], 8 bytes cmem[2]
ptxas info : Compiling entry function '_Z29batchTranspose_xyz_yzx_kernelI6float2EvPK14TransposeBatchIT_Eiiii' for 'sm_35'
ptxas info : Function properties for _Z29batchTranspose_xyz_yzx_kernelI6float2EvPK14TransposeBatchIT_Eiiii
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 22 registers, 8448 bytes smem, 344 bytes cmem[0]
ptxas info : Compiling entry function '_Z23scalar_sum_ortho_kernelIf6float2Lb1ELb0EEviiiiiiiiiT_S1_S1_PKS1_S3_S3_S1_S1_iiPT0_PdS6_' for 'sm_35'
ptxas info : Function properties for _Z23scalar_sum_ortho_kernelIf6float2Lb1ELb0EEviiiiiiiiiT_S1_S1_PKS1_S3_S3_S1_S1_iiPT0_PdS6_
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 46 registers, 432 bytes cmem[0], 28 bytes cmem[2]
ptxas info : Compiling entry function '_Z18gather_force_orthoIf6float3Li4ELb1ELb0EEvPK6float4iiiiiiiiiifffPKfyiPT0_' for 'sm_35'
ptxas info : Function properties for _Z18gather_force_orthoIf6float3Li4ELb1ELb0EEvPK6float4iiiiiiiiiifffPKfyiPT0_
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 37 registers, 3968 bytes smem, 416 bytes cmem[0]
ptxas info : Compiling entry function '_Z26spread_charge_ortho_kernelIfLi4ELb1ELb0EEvPK6float4ifffiiiiiiiiiPT_' for 'sm_35'
ptxas info : Function properties for _Z26spread_charge_ortho_kernelIfLi4ELb1ELb0EEvPK6float4ifffiiiiiiiiiPT_
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 37 registers, 1920 bytes smem, 392 bytes cmem[0]
ptxas info : Compiling entry function '_Z18gather_force_orthoIf6float3Li8ELb1ELb0EEvPK6float4iiiiiiiiiifffPKfyiPT0_' for 'sm_35'
ptxas info : Function properties for _Z18gather_force_orthoIf6float3Li8ELb1ELb0EEvPK6float4iiiiiiiiiifffPKfyiPT0_
96 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 47 registers, 7040 bytes smem, 416 bytes cmem[0]
ptxas info : Compiling entry function '_Z26spread_charge_ortho_kernelIfLi8ELb1ELb0EEvPK6float4ifffiiiiiiiiiPT_' for 'sm_35'
ptxas info : Function properties for _Z26spread_charge_ortho_kernelIfLi8ELb1ELb0EEvPK6float4ifffiiiiiiiiiPT_
32 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 31 registers, 3456 bytes smem, 392 bytes cmem[0]
ptxas info : Compiling entry function '_Z18gather_force_orthoIf6float3Li6ELb0ELb0EEvPK6float4iiiiiiiiiifffPKfyiPT0_' for 'sm_35'
ptxas info : Function properties for _Z18gather_force_orthoIf6float3Li6ELb0ELb0EEvPK6float4iiiiiiiiiifffPKfyiPT0_
72 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 40 registers, 5504 bytes smem, 416 bytes cmem[0]
ptxas info : Compiling entry function '_Z26spread_charge_ortho_kernelIfLi6ELb0ELb0EEvPK6float4ifffiiiiiiiiiPT_' for 'sm_35'
ptxas info : Function properties for _Z26spread_charge_ortho_kernelIfLi6ELb0ELb0EEvPK6float4ifffiiiiiiiiiPT_
24 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 30 registers, 2688 bytes smem, 392 bytes cmem[0], 8 bytes cmem[2]
ptxas info : Compiling entry function '_Z29batchTranspose_xyz_zxy_kernelI6float2EvPK14TransposeBatchIT_Eiiii' for 'sm_35'
ptxas info : Function properties for _Z29batchTranspose_xyz_zxy_kernelI6float2EvPK14TransposeBatchIT_Eiiii
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 20 registers, 8448 bytes smem, 344 bytes cmem[0]
ptxas info : Compiling entry function '_Z23scalar_sum_ortho_kernelIf6float2Lb0ELb0EEviiiiiiiiiT_S1_S1_PKS1_S3_S3_S1_S1_iiPT0_PdS6_' for 'sm_35'
ptxas info : Function properties for _Z23scalar_sum_ortho_kernelIf6float2Lb0ELb0EEviiiiiiiiiT_S1_S1_PKS1_S3_S3_S1_S1_iiPT0_PdS6_
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 25 registers, 432 bytes cmem[0], 28 bytes cmem[2]
ptxas info : Compiling entry function '_Z18gather_force_orthoIf6float3Li4ELb0ELb0EEvPK6float4iiiiiiiiiifffPKfyiPT0_' for 'sm_35'
ptxas info : Function properties for _Z18gather_force_orthoIf6float3Li4ELb0ELb0EEvPK6float4iiiiiiiiiifffPKfyiPT0_
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 33 registers, 3968 bytes smem, 416 bytes cmem[0]
ptxas info : Compiling entry function '_Z26spread_charge_ortho_kernelIfLi4ELb0ELb0EEvPK6float4ifffiiiiiiiiiPT_' for 'sm_35'
ptxas info : Function properties for _Z26spread_charge_ortho_kernelIfLi4ELb0ELb0EEvPK6float4ifffiiiiiiiiiPT_
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 38 registers, 1920 bytes smem, 392 bytes cmem[0]
ptxas info : Compiling entry function '_Z18gather_force_orthoIf6float3Li8ELb0ELb0EEvPK6float4iiiiiiiiiifffPKfyiPT0_' for 'sm_35'
ptxas info : Function properties for _Z18gather_force_orthoIf6float3Li8ELb0ELb0EEvPK6float4iiiiiiiiiifffPKfyiPT0_
96 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 45 registers, 7040 bytes smem, 416 bytes cmem[0]
ptxas info : Compiling entry function '_Z26spread_charge_ortho_kernelIfLi8ELb0ELb0EEvPK6float4ifffiiiiiiiiiPT_' for 'sm_35'
ptxas info : Function properties for _Z26spread_charge_ortho_kernelIfLi8ELb0ELb0EEvPK6float4ifffiiiiiiiiiPT_
32 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 31 registers, 3456 bytes smem, 392 bytes cmem[0]
ptxas info : Compiling entry function '_Z18gather_force_orthoIf6float3Li6ELb1ELb1EEvPK6float4iiiiiiiiiifffPKfyiPT0_' for 'sm_35'
ptxas info : Function properties for _Z18gather_force_orthoIf6float3Li6ELb1ELb1EEvPK6float4iiiiiiiiiifffPKfyiPT0_
136 bytes stack frame, 64 bytes spill stores, 68 bytes spill loads
ptxas info : Used 48 registers, 5504 bytes smem, 416 bytes cmem[0]
ptxas info : Compiling entry function '_Z26spread_charge_ortho_kernelIfLi6ELb1ELb1EEvPK6float4ifffiiiiiiiiiPT_' for 'sm_35'
ptxas info : Function properties for _Z26spread_charge_ortho_kernelIfLi6ELb1ELb1EEvPK6float4ifffiiiiiiiiiPT_
24 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 30 registers, 2688 bytes smem, 392 bytes cmem[0], 8 bytes cmem[2]
ptxas info : Compiling entry function '_Z24transpose_xyz_yzx_kernelI6float2EviiiiiiiPKT_PS1_' for 'sm_35'
ptxas info : Function properties for _Z24transpose_xyz_yzx_kernelI6float2EviiiiiiiPKT_PS1_
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 20 registers, 8448 bytes smem, 368 bytes cmem[0]
ptxas info : Compiling entry function '_Z23scalar_sum_ortho_kernelIf6float2Lb1ELb1EEviiiiiiiiiT_S1_S1_PKS1_S3_S3_S1_S1_iiPT0_PdS6_' for 'sm_35'
ptxas info : Function properties for _Z23scalar_sum_ortho_kernelIf6float2Lb1ELb1EEviiiiiiiiiT_S1_S1_PKS1_S3_S3_S1_S1_iiPT0_PdS6_
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 46 registers, 432 bytes cmem[0], 28 bytes cmem[2]
ptxas info : Compiling entry function '_Z18gather_force_orthoIf6float3Li4ELb1ELb1EEvPK6float4iiiiiiiiiifffPKfyiPT0_' for 'sm_35'
ptxas info : Function properties for _Z18gather_force_orthoIf6float3Li4ELb1ELb1EEvPK6float4iiiiiiiiiifffPKfyiPT0_
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 48 registers, 3968 bytes smem, 416 bytes cmem[0]
ptxas info : Compiling entry function '_Z26spread_charge_ortho_kernelIfLi4ELb1ELb1EEvPK6float4ifffiiiiiiiiiPT_' for 'sm_35'
ptxas info : Function properties for _Z26spread_charge_ortho_kernelIfLi4ELb1ELb1EEvPK6float4ifffiiiiiiiiiPT_
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 35 registers, 1920 bytes smem, 392 bytes cmem[0]
ptxas info : Compiling entry function '_Z18gather_force_orthoIf6float3Li8ELb1ELb1EEvPK6float4iiiiiiiiiifffPKfyiPT0_' for 'sm_35'
ptxas info : Function properties for _Z18gather_force_orthoIf6float3Li8ELb1ELb1EEvPK6float4iiiiiiiiiifffPKfyiPT0_
368 bytes stack frame, 276 bytes spill stores, 392 bytes spill loads
ptxas info : Used 48 registers, 7040 bytes smem, 416 bytes cmem[0]
ptxas info : Compiling entry function '_Z26spread_charge_ortho_kernelIfLi8ELb1ELb1EEvPK6float4ifffiiiiiiiiiPT_' for 'sm_35'
ptxas info : Function properties for _Z26spread_charge_ortho_kernelIfLi8ELb1ELb1EEvPK6float4ifffiiiiiiiiiPT_
32 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 31 registers, 3456 bytes smem, 392 bytes cmem[0]
ptxas info : Compiling entry function '_Z18gather_force_orthoIf6float3Li6ELb0ELb1EEvPK6float4iiiiiiiiiifffPKfyiPT0_' for 'sm_35'
ptxas info : Function properties for _Z18gather_force_orthoIf6float3Li6ELb0ELb1EEvPK6float4iiiiiiiiiifffPKfyiPT0_
72 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 44 registers, 5504 bytes smem, 416 bytes cmem[0]
ptxas info : Compiling entry function '_Z26spread_charge_ortho_kernelIfLi6ELb0ELb1EEvPK6float4ifffiiiiiiiiiPT_' for 'sm_35'
ptxas info : Function properties for _Z26spread_charge_ortho_kernelIfLi6ELb0ELb1EEvPK6float4ifffiiiiiiiiiPT_
24 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 30 registers, 2688 bytes smem, 392 bytes cmem[0], 8 bytes cmem[2]
ptxas info : Compiling entry function '_Z24transpose_xyz_zxy_kernelI6float2EviiiiiiiPKT_PS1_' for 'sm_35'
ptxas info : Function properties for _Z24transpose_xyz_zxy_kernelI6float2EviiiiiiiPKT_PS1_
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 21 registers, 8448 bytes smem, 368 bytes cmem[0]
ptxas info : Compiling entry function '_Z23scalar_sum_ortho_kernelIf6float2Lb0ELb1EEviiiiiiiiiT_S1_S1_PKS1_S3_S3_S1_S1_iiPT0_PdS6_' for 'sm_35'
ptxas info : Function properties for _Z23scalar_sum_ortho_kernelIf6float2Lb0ELb1EEviiiiiiiiiT_S1_S1_PKS1_S3_S3_S1_S1_iiPT0_PdS6_
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 25 registers, 432 bytes cmem[0], 28 bytes cmem[2]
ptxas info : Compiling entry function '_Z18gather_force_orthoIf6float3Li4ELb0ELb1EEvPK6float4iiiiiiiiiifffPKfyiPT0_' for 'sm_35'
ptxas info : Function properties for _Z18gather_force_orthoIf6float3Li4ELb0ELb1EEvPK6float4iiiiiiiiiifffPKfyiPT0_
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 38 registers, 3968 bytes smem, 416 bytes cmem[0]
ptxas info : Compiling entry function '_Z26spread_charge_ortho_kernelIfLi4ELb0ELb1EEvPK6float4ifffiiiiiiiiiPT_' for 'sm_35'
ptxas info : Function properties for _Z26spread_charge_ortho_kernelIfLi4ELb0ELb1EEvPK6float4ifffiiiiiiiiiPT_
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 37 registers, 1920 bytes smem, 392 bytes cmem[0]
ptxas info : Compiling entry function '_Z18gather_force_orthoIf6float3Li8ELb0ELb1EEvPK6float4iiiiiiiiiifffPKfyiPT0_' for 'sm_35'
ptxas info : Function properties for _Z18gather_force_orthoIf6float3Li8ELb0ELb1EEvPK6float4iiiiiiiiiifffPKfyiPT0_
96 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 46 registers, 7040 bytes smem, 416 bytes cmem[0]
ptxas info : Compiling entry function '_Z26spread_charge_ortho_kernelIfLi8ELb0ELb1EEvPK6float4ifffiiiiiiiiiPT_' for 'sm_35'
ptxas info : Function properties for _Z26spread_charge_ortho_kernelIfLi8ELb0ELb1EEvPK6float4ifffiiiiiiiiiPT_
32 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 31 registers, 3456 bytes smem, 392 bytes cmem[0]
CC -std=c++11 -DNOHOSTNAME -DNO_GETPWUID -I.rootdir/charm-6.7.1/gni-crayxe-smp/include -DCMK_OPTIMIZE=1 -Isrc -Iinc -Iplugins/include -DSTATIC_PLUGIN -I.rootdir/tcl/include -DNAMD_TCL -I/opt/cray/fftw/3.3.4.10/interlagos/include -DNAMD_FFTW -DNAMD_FFTW_3 -DNAMD_CUDA -I. -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/CUPTI/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/Debugger/include -I.rootdir/cub -DMEM_OPT_VERSION -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -DUSE_CKLOOP=1 -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -o obj/BackEnd.o -c src/BackEnd.C
CC -std=c++11 -DNOHOSTNAME -DNO_GETPWUID -I.rootdir/charm-6.7.1/gni-crayxe-smp/include -DCMK_OPTIMIZE=1 -Isrc -Iinc -Iplugins/include -DSTATIC_PLUGIN -I.rootdir/tcl/include -DNAMD_TCL -I/opt/cray/fftw/3.3.4.10/interlagos/include -DNAMD_FFTW -DNAMD_FFTW_3 -DNAMD_CUDA -I. -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/CUPTI/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/Debugger/include -I.rootdir/cub -DMEM_OPT_VERSION -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -DUSE_CKLOOP=1 -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -o obj/Node.o -c src/Node.C
ptxas info : Overriding global maxrregcount 48 with entry-specific value 64 computed using thread count
ptxas info : Overriding global maxrregcount 48 with entry-specific value 255 computed using thread count
ptxas info : Overriding global maxrregcount 48 with entry-specific value 128 computed using thread count
ptxas info : Overriding global maxrregcount 48 with entry-specific value 255 computed using thread count
ptxas info : Overriding global maxrregcount 48 with entry-specific value 128 computed using thread count
cc -Isb/src -Iplugins/include -DSTATIC_PLUGIN -DPSFGEN_USEPLUGINS -I.rootdir/tcl/include -DNAMD_TCL -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -o psfgen obj/tcl_main.o obj/tcl_psfgen.o obj/charmm_file.o obj/charmm_parse_topo_defs.o obj/extract_alias.o obj/hash.o obj/hasharray.o obj/memarena.o obj/pdb_file.o obj/pdb_file_extract.o obj/psf_file.o obj/psf_file_extract.o obj/topo_defs.o obj/topo_mol.o obj/topo_mol_output.o obj/topo_mol_pluginio.o obj/stringhash.o obj/dcdplugin.o obj/jsplugin.o obj/namdbinplugin.o obj/pdbplugin.o obj/psfplugin.o -L.rootdir/tcl/lib -ltcl8.5 -ldl -lm
ptxas info : 1 bytes gmem
ptxas info : Compiling entry function '_ZN3cub21DeviceScanSweepKernelINS_12DispatchScanIPiS2_NS_3SumEiiE18PtxAgentScanPolicyES2_S2_NS_13ScanTileStateIiLb1EEES3_iiEEvT0_T1_T2_T3_T4_T5_' for 'sm_35'
ptxas info : Function properties for _ZN3cub21DeviceScanSweepKernelINS_12DispatchScanIPiS2_NS_3SumEiiE18PtxAgentScanPolicyES2_S2_NS_13ScanTileStateIiLb1EEES3_iiEEvT0_T1_T2_T3_T4_T5_
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 31 registers, 1536 bytes smem, 356 bytes cmem[0], 4 bytes cmem[2]
ptxas info : Compiling entry function '_Z21bitshiftTileListDepthiiPKiPKjPj' for 'sm_35'
ptxas info : Function properties for _Z21bitshiftTileListDepthiiPKiPKjPj
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 10 registers, 352 bytes cmem[0]
ptxas info : Compiling entry function '_ZN3cub28DeviceRadixSortUpsweepKernelINS_21DeviceRadixSortPolicyIjiiE9Policy520ELb0ELb1EjiEEvPT2_PT3_S6_iiNS_13GridEvenShareIS6_EE' for 'sm_35'
ptxas info : Function properties for _ZN3cub28DeviceRadixSortUpsweepKernelINS_21DeviceRadixSortPolicyIjiiE9Policy520ELb0ELb1EjiEEvPT2_PT3_S6_iiNS_13GridEvenShareIS6_EE
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 45 registers, 4224 bytes smem, 384 bytes cmem[0], 4 bytes cmem[2]
ptxas info : Compiling entry function '_Z21bitshiftTileListDepthiiPj' for 'sm_35'
ptxas info : Function properties for _Z21bitshiftTileListDepthiiPj
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 8 registers, 336 bytes cmem[0]
ptxas info : Compiling entry function '_Z9localSortILi32EEviiiPjPi' for 'sm_35'
ptxas info : Function properties for _Z9localSortILi32EEviiiPjPi
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 30 registers, 1168 bytes smem, 352 bytes cmem[0]
ptxas info : Compiling entry function '_Z33setPatchNumLists_findEmptyPatchesiP8TileListPKiiPiS3_' for 'sm_35'
ptxas info : Function properties for _Z33setPatchNumLists_findEmptyPatchesiP8TileListPKiiPiS3_
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 16 registers, 368 bytes cmem[0]
ptxas info : Compiling entry function '_ZN3cub23RadixSortScanBinsKernelINS_21DeviceRadixSortPolicyIjiiE9Policy520EiEEvPT0_i' for 'sm_35'
ptxas info : Function properties for _ZN3cub23RadixSortScanBinsKernelINS_21DeviceRadixSortPolicyIjiiE9Policy520EiEEvPT0_i
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 24 registers, 176 bytes smem, 332 bytes cmem[0]
ptxas info : Compiling entry function '_Z24buildBoundingBoxesKerneliPK6float4P11BoundingBox' for 'sm_35'
ptxas info : Function properties for _Z24buildBoundingBoxesKerneliPK6float4P11BoundingBox
24 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 25 registers, 344 bytes cmem[0]
ptxas info : Compiling entry function '_ZN3cub28DeviceRadixSortUpsweepKernelINS_21DeviceRadixSortPolicyIjiiE9Policy520ELb0ELb0EjiEEvPT2_PT3_S6_iiNS_13GridEvenShareIS6_EE' for 'sm_35'
ptxas info : Function properties for _ZN3cub28DeviceRadixSortUpsweepKernelINS_21DeviceRadixSortPolicyIjiiE9Policy520ELb0ELb0EjiEEvPT2_PT3_S6_iiNS_13GridEvenShareIS6_EE
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 45 registers, 4224 bytes smem, 384 bytes cmem[0], 4 bytes cmem[2]
ptxas info : Compiling entry function '_Z13buildSortKeysiiPK8TileListPKiPKjP4int2Pj' for 'sm_35'
ptxas info : Function properties for _Z13buildSortKeysiiPK8TileListPKiPKjP4int2Pj
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 13 registers, 368 bytes cmem[0]
ptxas info : Compiling entry function '_ZN3cub30DeviceRadixSortDownsweepKernelINS_21DeviceRadixSortPolicyIjiiE9Policy520ELb0ELb1EjiiEEvPT2_S5_PT3_S7_PT4_S8_iiNS_13GridEvenShareIS8_EE' for 'sm_35'
ptxas info : Function properties for _ZN3cub30DeviceRadixSortDownsweepKernelINS_21DeviceRadixSortPolicyIjiiE9Policy520ELb0ELb1EjiiEEvPT2_S5_PT3_S7_PT4_S8_iiNS_13GridEvenShareIS8_EE
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 93 registers, 8864 bytes smem, 408 bytes cmem[0]
ptxas info : Compiling entry function '_Z19updatePatchesKernelILi32EEviPKiPK17CudaComputeRecordPK15CudaPatchRecordP8TileList' for 'sm_35'
ptxas info : Function properties for _Z19updatePatchesKernelILi32EEviPKiPK17CudaComputeRecordPK15CudaPatchRecordP8TileList
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 18 registers, 360 bytes cmem[0], 4 bytes cmem[2]
ptxas info : Compiling entry function '_ZN3cub11EmptyKernelIvEEvv' for 'sm_35'
ptxas info : Function properties for _ZN3cub11EmptyKernelIvEEvv
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 2 registers, 320 bytes cmem[0]
ptxas info : Compiling entry function '_Z12setupSortKeyiiPK8TileListPKjiS3_Pj' for 'sm_35'
ptxas info : Function properties for _Z12setupSortKeyiiPK8TileListPKjiS3_Pj
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 15 registers, 368 bytes cmem[0]
ptxas info : Compiling entry function '_ZN3cub30DeviceRadixSortDownsweepKernelINS_21DeviceRadixSortPolicyIjiiE9Policy520ELb1ELb0EjiiEEvPT2_S5_PT3_S7_PT4_S8_iiNS_13GridEvenShareIS8_EE' for 'sm_35'
ptxas info : Function properties for _ZN3cub30DeviceRadixSortDownsweepKernelINS_21DeviceRadixSortPolicyIjiiE9Policy520ELb1ELb0EjiiEEvPT2_S5_PT3_S7_PT4_S8_iiNS_13GridEvenShareIS8_EE
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 84 registers, 7760 bytes smem, 408 bytes cmem[0]
ptxas info : Compiling entry function '_Z21repackTileListsKerneliiPKiS0_S0_PK8TileListPS1_PK15PatchPairRecordPS5_S0_PiPK8TileExclPSA_' for 'sm_35'
ptxas info : Function properties for _Z21repackTileListsKerneliiPKiS0_S0_PK8TileListPS1_PK15PatchPairRecordPS5_S0_PiPK8TileExclPSA_
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 31 registers, 416 bytes cmem[0]
ptxas info : Compiling entry function '_ZN3cub31DeviceRadixSortSingleTileKernelINS_21DeviceRadixSortPolicyIjiiE9Policy520ELb0EjiiEEvPT1_S5_PT2_S7_T3_ii' for 'sm_35'
ptxas info : Function properties for _ZN3cub31DeviceRadixSortSingleTileKernelINS_21DeviceRadixSortPolicyIjiiE9Policy520ELb0EjiiEEvPT1_S5_PT2_S7_T3_ii
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 92 registers, 8736 bytes smem, 364 bytes cmem[0]
ptxas info : Compiling entry function '_Z17initMinMaxListLeniiP4int2' for 'sm_35'
ptxas info : Function properties for _Z17initMinMaxListLeniiP4int2
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 10 registers, 336 bytes cmem[0]
ptxas info : Compiling entry function '_ZN3cub28DeviceRadixSortUpsweepKernelINS_21DeviceRadixSortPolicyIjiiE9Policy520ELb1ELb1EjiEEvPT2_PT3_S6_iiNS_13GridEvenShareIS6_EE' for 'sm_35'
ptxas info : Function properties for _ZN3cub28DeviceRadixSortUpsweepKernelINS_21DeviceRadixSortPolicyIjiiE9Policy520ELb1ELb1EjiEEvPT2_PT3_S6_iiNS_13GridEvenShareIS6_EE
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 42 registers, 2112 bytes smem, 384 bytes cmem[0]
ptxas info : Compiling entry function '_Z21calcTileListPosKernelILi1024EEviPK17CudaComputeRecordPK15CudaPatchRecordPi' for 'sm_35'
ptxas info : Function properties for _Z21calcTileListPosKernelILi1024EEviPK17CudaComputeRecordPK15CudaPatchRecordPi
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 40 registers, 4240 bytes smem, 352 bytes cmem[0], 4 bytes cmem[2]
ptxas info : Compiling entry function '_Z19sortTileListsKernelIjiLb0EEviiiiT_PS0_S1_PT0_S3_' for 'sm_35'
ptxas info : Function properties for _Z19sortTileListsKernelIjiLb0EEviiiiT_PS0_S1_PT0_S3_
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 118 registers, 45056 bytes smem, 376 bytes cmem[0]
ptxas info : Compiling entry function '_Z23buildRemoveZerosSortKeyiPKjiPj' for 'sm_35'
ptxas info : Function properties for _Z23buildRemoveZerosSortKeyiPKjiPj
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 10 registers, 352 bytes cmem[0]
ptxas info : Compiling entry function '_ZN3cub30DeviceRadixSortDownsweepKernelINS_21DeviceRadixSortPolicyIjiiE9Policy520ELb0ELb0EjiiEEvPT2_S5_PT3_S7_PT4_S8_iiNS_13GridEvenShareIS8_EE' for 'sm_35'
ptxas info : Function properties for _ZN3cub30DeviceRadixSortDownsweepKernelINS_21DeviceRadixSortPolicyIjiiE9Policy520ELb0ELb0EjiiEEvPT2_S5_PT3_S7_PT4_S8_iiNS_13GridEvenShareIS8_EE
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 93 registers, 8864 bytes smem, 408 bytes cmem[0]
ptxas info : Compiling entry function '_Z22buildTileListsBBKerneliP8TileListPK15CudaPatchRecordPKiffffiPK11BoundingBoxPiiPjS9_P15PatchPairRecordP12TileListStat' for 'sm_35'
ptxas info : Function properties for _Z22buildTileListsBBKerneliP8TileListPK15CudaPatchRecordPKiffffiPK11BoundingBoxPiiPjS9_P15PatchPairRecordP12TileListStat
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 46 registers, 432 bytes cmem[0], 4 bytes cmem[2]
ptxas info : Compiling entry function '_ZN3cub20DeviceScanInitKernelINS_13ScanTileStateIiLb1EEEEEvT_i' for 'sm_35'
ptxas info : Function properties for _ZN3cub20DeviceScanInitKernelINS_13ScanTileStateIiLb1EEEEEvT_i
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 7 registers, 332 bytes cmem[0]
ptxas info : Compiling entry function '_Z14storeInReverseiiPKiS0_S0_PKjPiPj' for 'sm_35'
ptxas info : Function properties for _Z14storeInReverseiiPKiS0_S0_PKjPiPj
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 13 registers, 376 bytes cmem[0]
ptxas info : Compiling entry function '_ZN3cub31DeviceRadixSortSingleTileKernelINS_21DeviceRadixSortPolicyIjiiE9Policy520ELb1EjiiEEvPT1_S5_PT2_S7_T3_ii' for 'sm_35'
ptxas info : Function properties for _ZN3cub31DeviceRadixSortSingleTileKernelINS_21DeviceRadixSortPolicyIjiiE9Policy520ELb1EjiiEEvPT1_S5_PT2_S7_T3_ii
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 92 registers, 8736 bytes smem, 364 bytes cmem[0]
ptxas info : Compiling entry function '_Z20reOrderTileListDepthiPKiPjS1_' for 'sm_35'
ptxas info : Function properties for _Z20reOrderTileListDepthiPKiPjS1_
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 7 registers, 352 bytes cmem[0]
ptxas info : Compiling entry function '_ZN3cub28DeviceRadixSortUpsweepKernelINS_21DeviceRadixSortPolicyIjiiE9Policy520ELb1ELb0EjiEEvPT2_PT3_S6_iiNS_13GridEvenShareIS6_EE' for 'sm_35'
ptxas info : Function properties for _ZN3cub28DeviceRadixSortUpsweepKernelINS_21DeviceRadixSortPolicyIjiiE9Policy520ELb1ELb0EjiEEvPT2_PT3_S6_iiNS_13GridEvenShareIS6_EE
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 42 registers, 2112 bytes smem, 384 bytes cmem[0]
ptxas info : Compiling entry function '_Z12fillSortKeysiiPK4int2Pj' for 'sm_35'
ptxas info : Function properties for _Z12fillSortKeysiiPK4int2Pj
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 14 registers, 344 bytes cmem[0]
ptxas info : Compiling entry function '_Z19sortTileListsKernelIjiLb1EEviiiiT_PS0_S1_PT0_S3_' for 'sm_35'
ptxas info : Function properties for _Z19sortTileListsKernelIjiLb1EEviiiiT_PS0_S1_PT0_S3_
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 118 registers, 45056 bytes smem, 376 bytes cmem[0]
ptxas info : Compiling entry function '_Z17calcPatchNumListsiiPK8TileListPi' for 'sm_35'
ptxas info : Function properties for _Z17calcPatchNumListsiiPK8TileListPi
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 11 registers, 344 bytes cmem[0]
ptxas info : Compiling entry function '_ZN3cub30DeviceRadixSortDownsweepKernelINS_21DeviceRadixSortPolicyIjiiE9Policy520ELb1ELb1EjiiEEvPT2_S5_PT3_S7_PT4_S8_iiNS_13GridEvenShareIS8_EE' for 'sm_35'
ptxas info : Function properties for _ZN3cub30DeviceRadixSortDownsweepKernelINS_21DeviceRadixSortPolicyIjiiE9Policy520ELb1ELb1EjiiEEvPT2_S5_PT3_S7_PT4_S8_iiNS_13GridEvenShareIS8_EE
0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
ptxas info : Used 84 registers, 7760 bytes smem, 408 bytes cmem[0]
cc -Isb/src -Iplugins/include -DSTATIC_PLUGIN -DPSFGEN_USEPLUGINS -I.rootdir/tcl/include -DNAMD_TCL -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -o sortreplicas obj/sortreplicas.o obj/dcdplugin.o obj/jsplugin.o obj/namdbinplugin.o obj/pdbplugin.o obj/psfplugin.o -lm
rm -f obj/buildinfo.C; echo 'const char *namd_build_date = ' \"`date`\"\; > obj/buildinfo.C; echo 'const char *namd_build_user = ' \"bwjenkins\"\; >> obj/buildinfo.C; echo 'const char *namd_build_machine = ' \"`hostname`\"\; >> obj/buildinfo.C; cat obj/buildinfo.C; CC -std=c++11 -DNOHOSTNAME -DNO_GETPWUID -I.rootdir/charm-6.7.1/gni-crayxe-smp/include -DCMK_OPTIMIZE=1 -Isrc -Iinc -Iplugins/include -DSTATIC_PLUGIN -I.rootdir/tcl/include -DNAMD_TCL -I/opt/cray/fftw/3.3.4.10/interlagos/include -DNAMD_FFTW -DNAMD_FFTW_3 -DNAMD_CUDA -I. -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/CUPTI/include -I/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/Debugger/include -I.rootdir/cub -DMEM_OPT_VERSION -DNAMD_VERSION=\"2.12b1\" -DNAMD_PLATFORM=\"CRAY-XE-ugni-smp-CUDA-memopt\" -DREMOVE_PROXYRESULTMSG_EXTRACOPY -DNODEAWARE_PROXY_SPANNINGTREE -DUSE_NODEPATCHMGR -DUSE_CKLOOP=1 -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -o obj/buildinfo.o -c obj/buildinfo.C
const char *namd_build_date = "Sun Apr 1 19:52:43 CDT 2018";
const char *namd_build_user = "bwjenkins";
const char *namd_build_machine = "h2ologin3";
.rootdir/charm-6.7.1/gni-crayxe-smp/bin/charmc -verbose -ld++-option \
'-I.rootdir/charm-6.7.1/gni-crayxe-smp/include -DCMK_OPTIMIZE=1 -Iinc -Isrc -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer' \
-module NeighborLB -module HybridLB -module RefineLB -module GreedyLB -module CkMulticast -module CkLoop -language charm++ \
obj/buildinfo.o \
obj/ComputeMoa.o obj/ComputeMsm.o obj/ComputeMsmMsa.o obj/ComputeMsmSerial.o obj/ComputeFmmSerial.o obj/msm.o obj/msm_longrng.o obj/msm_longrng_sprec.o obj/msm_setup.o obj/msm_shortrng.o obj/msm_shortrng_sprec.o obj/wkfutils.o obj/common.o obj/dcdlib.o obj/eabf1D.o obj/eabf2D.o obj/eabffunc.o obj/eabfTcl.o obj/erf.o obj/fitrms.o obj/main.o obj/mainfunc.o obj/memusage.o obj/strlib.o obj/AlgSeven.o obj/AlgRecBisection.o obj/AlgNbor.o obj/AtomMap.o obj/BackEnd.o obj/BroadcastMgr.o obj/BroadcastClient.o obj/CollectionMaster.o obj/CollectionMgr.o obj/Communicate.o obj/Compute.o obj/ComputeAngles.o obj/ComputeAniso.o obj/ComputeBonds.o obj/ComputeConsForce.o obj/ComputeConsForceMsgs.o obj/ComputeCrossterms.o obj/ComputeCUDAMgr.o obj/ComputeCylindricalBC.o obj/ComputeDihedrals.o obj/ComputeDPME.o obj/ComputeDPMEMsgs.o obj/ComputeDPMTA.o obj/ComputeEField.o obj/ComputeEwald.o obj/ComputeExt.o obj/ComputeQM.o obj/ComputeGBISser.o obj/ComputeGBIS.o obj/ComputeGromacsPair.o obj/ComputeLCPO.o obj/ComputeFullDirect.o obj/ComputeHomePatch.o obj/ComputeHomePatches.o obj/ComputeImpropers.o obj/ComputeGlobal.o obj/ComputeGlobalMsgs.o obj/ComputeGridForce.o obj/ComputeMap.o obj/ComputeMgr.o obj/ComputeNonbondedSelf.o obj/ComputeNonbondedPair.o obj/ComputeNonbondedUtil.o obj/ComputeNonbondedStd.o obj/ComputeNonbondedFEP.o obj/ComputeNonbondedGo.o obj/ComputeNonbondedTI.o obj/ComputeNonbondedLES.o obj/ComputeNonbondedPProf.o obj/ComputeNonbondedTabEnergies.o obj/ComputeNonbondedCUDA.o obj/ComputeNonbondedCUDAExcl.o obj/ComputeNonbondedMIC.o obj/ComputeNonbondedMICKernel.o obj/ComputePatch.o obj/ComputePatchPair.o obj/ComputePme.o obj/ComputePmeCUDA.o obj/ComputePmeCUDAMgr.o obj/OptPme.o obj/OptPmeRealSpace.o obj/ComputeRestraints.o obj/ComputeSphericalBC.o obj/ComputeStir.o obj/ComputeTclBC.o obj/ComputeThole.o obj/ConfigList.o obj/Controller.o obj/CudaComputeNonbonded.o obj/CudaPmeSolver.o obj/CudaPmeSolverUtil.o obj/CudaUtils.o obj/ccsinterface.o obj/DataStream.o obj/DeviceCUDA.o obj/DumpBench.o obj/FreeEnergyAssert.o obj/FreeEnergyGroup.o obj/FreeEnergyLambda.o obj/FreeEnergyLambdMgr.o obj/FreeEnergyParse.o obj/FreeEnergyRestrain.o obj/FreeEnergyRMgr.o obj/FreeEnergyVector.o obj/fstream_namd.o obj/GlobalMaster.o obj/GlobalMasterServer.o obj/GlobalMasterTest.o obj/GlobalMasterIMD.o obj/GlobalMasterTcl.o obj/GlobalMasterSMD.o obj/GlobalMasterTMD.o obj/Matrix4Symmetry.o obj/GlobalMasterSymmetry.o obj/GlobalMasterFreeEnergy.o obj/GlobalMasterEasy.o obj/GlobalMasterMisc.o obj/colvar.o obj/colvaratoms.o obj/colvarbias.o obj/colvarbias_abf.o obj/colvarbias_alb.o obj/colvarbias_histogram.o obj/colvarbias_meta.o obj/colvarbias_restraint.o obj/colvarcomp.o obj/colvarcomp_angles.o obj/colvarcomp_coordnums.o obj/colvarcomp_distances.o obj/colvarcomp_protein.o obj/colvarcomp_rotations.o obj/colvardeps.o obj/colvargrid.o obj/colvarmodule.o obj/colvarparse.o obj/colvarproxy_namd.o obj/colvarscript.o obj/colvartypes.o obj/colvarvalue.o obj/GridForceGrid.o obj/GromacsTopFile.o obj/heap.o obj/HomePatch.o obj/IMDOutput.o obj/InfoStream.o obj/LdbCoordinator.o obj/LJTable.o obj/Measure.o obj/MGridforceParams.o obj/MStream.o obj/MigrateAtomsMsg.o obj/Molecule.o obj/Molecule2.o obj/GoMolecule.o obj/MoleculeQM.o obj/NamdCentLB.o obj/NamdNborLB.o obj/NamdHybridLB.o obj/NamdDummyLB.o obj/NamdState.o obj/NamdOneTools.o obj/Node.o obj/Output.o obj/Parameters.o obj/ParseOptions.o obj/Patch.o obj/PatchMgr.o obj/PatchMap.o obj/PDB.o obj/PDBData.o obj/PmeKSpace.o obj/PmeRealSpace.o obj/PmeSolver.o obj/ProcessorPrivate.o obj/ProxyMgr.o obj/ProxyPatch.o obj/Rebalancer.o obj/RecBisection.o obj/ReductionMgr.o obj/RefineOnly.o obj/RefineTorusLB.o obj/ScriptTcl.o obj/Sequencer.o obj/Set.o obj/Settle.o obj/SimParameters.o obj/SortAtoms.o obj/Sync.o obj/TclCommands.o obj/TorusLB.o obj/WorkDistrib.o obj/pub3dfft.o obj/vmdsock.o obj/parm.o obj/imd.o obj/CompressPsf.o obj/PluginIOMgr.o obj/DataExchanger.o obj/ParallelIOMgr.o \
obj/ComputeNonbondedCUDAKernel.o obj/ComputePmeCUDAKernel.o obj/CudaComputeGBISKernel.o obj/CudaComputeNonbondedKernel.o obj/CudaPmeSolverUtilKernel.o obj/CudaTileListKernel.o obj/DeviceCUDAkernel.o \
-lcudart -lcufft -L/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/lib64 -L/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/CUPTI/lib64 -Wl,--as-needed -Wl,-lcupti -Wl,-lcudart -Wl,--no-as-needed -L/opt/cray/nvidia/default/lib64 -lcuda \
\
\
\
-L.rootdir/tcl/lib -ltcl8.5 -ldl \
\
-L/opt/cray/fftw/3.3.4.10/interlagos/lib/lib -lfftw3f \
obj/dcdplugin.o obj/jsplugin.o obj/namdbinplugin.o obj/pdbplugin.o obj/psfplugin.o \
obj/tcl_psfgen.o obj/charmm_file.o obj/charmm_parse_topo_defs.o obj/extract_alias.o obj/hash.o obj/hasharray.o obj/memarena.o obj/pdb_file.o obj/pdb_file_extract.o obj/psf_file.o obj/psf_file_extract.o obj/topo_defs.o obj/topo_mol.o obj/topo_mol_output.o obj/topo_mol_pluginio.o obj/stringhash.o \
\
\
-lm -o namd2
Verbose mode set
Adding file obj/buildinfo.o...
Adding file obj/ComputeMoa.o...
Adding file obj/ComputeMsm.o...
Adding file obj/ComputeMsmMsa.o...
Adding file obj/ComputeMsmSerial.o...
Adding file obj/ComputeFmmSerial.o...
Adding file obj/msm.o...
Adding file obj/msm_longrng.o...
Adding file obj/msm_longrng_sprec.o...
Adding file obj/msm_setup.o...
Adding file obj/msm_shortrng.o...
Adding file obj/msm_shortrng_sprec.o...
Adding file obj/wkfutils.o...
Adding file obj/common.o...
Adding file obj/dcdlib.o...
Adding file obj/eabf1D.o...
Adding file obj/eabf2D.o...
Adding file obj/eabffunc.o...
Adding file obj/eabfTcl.o...
Adding file obj/erf.o...
Adding file obj/fitrms.o...
Adding file obj/main.o...
Adding file obj/mainfunc.o...
Adding file obj/memusage.o...
Adding file obj/strlib.o...
Adding file obj/AlgSeven.o...
Adding file obj/AlgRecBisection.o...
Adding file obj/AlgNbor.o...
Adding file obj/AtomMap.o...
Adding file obj/BackEnd.o...
Adding file obj/BroadcastMgr.o...
Adding file obj/BroadcastClient.o...
Adding file obj/CollectionMaster.o...
Adding file obj/CollectionMgr.o...
Adding file obj/Communicate.o...
Adding file obj/Compute.o...
Adding file obj/ComputeAngles.o...
Adding file obj/ComputeAniso.o...
Adding file obj/ComputeBonds.o...
Adding file obj/ComputeConsForce.o...
Adding file obj/ComputeConsForceMsgs.o...
Adding file obj/ComputeCrossterms.o...
Adding file obj/ComputeCUDAMgr.o...
Adding file obj/ComputeCylindricalBC.o...
Adding file obj/ComputeDihedrals.o...
Adding file obj/ComputeDPME.o...
Adding file obj/ComputeDPMEMsgs.o...
Adding file obj/ComputeDPMTA.o...
Adding file obj/ComputeEField.o...
Adding file obj/ComputeEwald.o...
Adding file obj/ComputeExt.o...
Adding file obj/ComputeQM.o...
Adding file obj/ComputeGBISser.o...
Adding file obj/ComputeGBIS.o...
Adding file obj/ComputeGromacsPair.o...
Adding file obj/ComputeLCPO.o...
Adding file obj/ComputeFullDirect.o...
Adding file obj/ComputeHomePatch.o...
Adding file obj/ComputeHomePatches.o...
Adding file obj/ComputeImpropers.o...
Adding file obj/ComputeGlobal.o...
Adding file obj/ComputeGlobalMsgs.o...
Adding file obj/ComputeGridForce.o...
Adding file obj/ComputeMap.o...
Adding file obj/ComputeMgr.o...
Adding file obj/ComputeNonbondedSelf.o...
Adding file obj/ComputeNonbondedPair.o...
Adding file obj/ComputeNonbondedUtil.o...
Adding file obj/ComputeNonbondedStd.o...
Adding file obj/ComputeNonbondedFEP.o...
Adding file obj/ComputeNonbondedGo.o...
Adding file obj/ComputeNonbondedTI.o...
Adding file obj/ComputeNonbondedLES.o...
Adding file obj/ComputeNonbondedPProf.o...
Adding file obj/ComputeNonbondedTabEnergies.o...
Adding file obj/ComputeNonbondedCUDA.o...
Adding file obj/ComputeNonbondedCUDAExcl.o...
Adding file obj/ComputeNonbondedMIC.o...
Adding file obj/ComputeNonbondedMICKernel.o...
Adding file obj/ComputePatch.o...
Adding file obj/ComputePatchPair.o...
Adding file obj/ComputePme.o...
Adding file obj/ComputePmeCUDA.o...
Adding file obj/ComputePmeCUDAMgr.o...
Adding file obj/OptPme.o...
Adding file obj/OptPmeRealSpace.o...
Adding file obj/ComputeRestraints.o...
Adding file obj/ComputeSphericalBC.o...
Adding file obj/ComputeStir.o...
Adding file obj/ComputeTclBC.o...
Adding file obj/ComputeThole.o...
Adding file obj/ConfigList.o...
Adding file obj/Controller.o...
Adding file obj/CudaComputeNonbonded.o...
Adding file obj/CudaPmeSolver.o...
Adding file obj/CudaPmeSolverUtil.o...
Adding file obj/CudaUtils.o...
Adding file obj/ccsinterface.o...
Adding file obj/DataStream.o...
Adding file obj/DeviceCUDA.o...
Adding file obj/DumpBench.o...
Adding file obj/FreeEnergyAssert.o...
Adding file obj/FreeEnergyGroup.o...
Adding file obj/FreeEnergyLambda.o...
Adding file obj/FreeEnergyLambdMgr.o...
Adding file obj/FreeEnergyParse.o...
Adding file obj/FreeEnergyRestrain.o...
Adding file obj/FreeEnergyRMgr.o...
Adding file obj/FreeEnergyVector.o...
Adding file obj/fstream_namd.o...
Adding file obj/GlobalMaster.o...
Adding file obj/GlobalMasterServer.o...
Adding file obj/GlobalMasterTest.o...
Adding file obj/GlobalMasterIMD.o...
Adding file obj/GlobalMasterTcl.o...
Adding file obj/GlobalMasterSMD.o...
Adding file obj/GlobalMasterTMD.o...
Adding file obj/Matrix4Symmetry.o...
Adding file obj/GlobalMasterSymmetry.o...
Adding file obj/GlobalMasterFreeEnergy.o...
Adding file obj/GlobalMasterEasy.o...
Adding file obj/GlobalMasterMisc.o...
Adding file obj/colvar.o...
Adding file obj/colvaratoms.o...
Adding file obj/colvarbias.o...
Adding file obj/colvarbias_abf.o...
Adding file obj/colvarbias_alb.o...
Adding file obj/colvarbias_histogram.o...
Adding file obj/colvarbias_meta.o...
Adding file obj/colvarbias_restraint.o...
Adding file obj/colvarcomp.o...
Adding file obj/colvarcomp_angles.o...
Adding file obj/colvarcomp_coordnums.o...
Adding file obj/colvarcomp_distances.o...
Adding file obj/colvarcomp_protein.o...
Adding file obj/colvarcomp_rotations.o...
Adding file obj/colvardeps.o...
Adding file obj/colvargrid.o...
Adding file obj/colvarmodule.o...
Adding file obj/colvarparse.o...
Adding file obj/colvarproxy_namd.o...
Adding file obj/colvarscript.o...
Adding file obj/colvartypes.o...
Adding file obj/colvarvalue.o...
Adding file obj/GridForceGrid.o...
Adding file obj/GromacsTopFile.o...
Adding file obj/heap.o...
Adding file obj/HomePatch.o...
Adding file obj/IMDOutput.o...
Adding file obj/InfoStream.o...
Adding file obj/LdbCoordinator.o...
Adding file obj/LJTable.o...
Adding file obj/Measure.o...
Adding file obj/MGridforceParams.o...
Adding file obj/MStream.o...
Adding file obj/MigrateAtomsMsg.o...
Adding file obj/Molecule.o...
Adding file obj/Molecule2.o...
Adding file obj/GoMolecule.o...
Adding file obj/MoleculeQM.o...
Adding file obj/NamdCentLB.o...
Adding file obj/NamdNborLB.o...
Adding file obj/NamdHybridLB.o...
Adding file obj/NamdDummyLB.o...
Adding file obj/NamdState.o...
Adding file obj/NamdOneTools.o...
Adding file obj/Node.o...
Adding file obj/Output.o...
Adding file obj/Parameters.o...
Adding file obj/ParseOptions.o...
Adding file obj/Patch.o...
Adding file obj/PatchMgr.o...
Adding file obj/PatchMap.o...
Adding file obj/PDB.o...
Adding file obj/PDBData.o...
Adding file obj/PmeKSpace.o...
Adding file obj/PmeRealSpace.o...
Adding file obj/PmeSolver.o...
Adding file obj/ProcessorPrivate.o...
Adding file obj/ProxyMgr.o...
Adding file obj/ProxyPatch.o...
Adding file obj/Rebalancer.o...
Adding file obj/RecBisection.o...
Adding file obj/ReductionMgr.o...
Adding file obj/RefineOnly.o...
Adding file obj/RefineTorusLB.o...
Adding file obj/ScriptTcl.o...
Adding file obj/Sequencer.o...
Adding file obj/Set.o...
Adding file obj/Settle.o...
Adding file obj/SimParameters.o...
Adding file obj/SortAtoms.o...
Adding file obj/Sync.o...
Adding file obj/TclCommands.o...
Adding file obj/TorusLB.o...
Adding file obj/WorkDistrib.o...
Adding file obj/pub3dfft.o...
Adding file obj/vmdsock.o...
Adding file obj/parm.o...
Adding file obj/imd.o...
Adding file obj/CompressPsf.o...
Adding file obj/PluginIOMgr.o...
Adding file obj/DataExchanger.o...
Adding file obj/ParallelIOMgr.o...
Adding file obj/ComputeNonbondedCUDAKernel.o...
Adding file obj/ComputePmeCUDAKernel.o...
Adding file obj/CudaComputeGBISKernel.o...
Adding file obj/CudaComputeNonbondedKernel.o...
Adding file obj/CudaPmeSolverUtilKernel.o...
Adding file obj/CudaTileListKernel.o...
Adding file obj/DeviceCUDAkernel.o...
Adding file obj/dcdplugin.o...
Adding file obj/jsplugin.o...
Adding file obj/namdbinplugin.o...
Adding file obj/pdbplugin.o...
Adding file obj/psfplugin.o...
Adding file obj/tcl_psfgen.o...
Adding file obj/charmm_file.o...
Adding file obj/charmm_parse_topo_defs.o...
Adding file obj/extract_alias.o...
Adding file obj/hash.o...
Adding file obj/hasharray.o...
Adding file obj/memarena.o...
Adding file obj/pdb_file.o...
Adding file obj/pdb_file_extract.o...
Adding file obj/psf_file.o...
Adding file obj/psf_file_extract.o...
Adding file obj/topo_defs.o...
Adding file obj/topo_mol.o...
Adding file obj/topo_mol_output.o...
Adding file obj/topo_mol_pluginio.o...
Adding file obj/stringhash.o...
OpenMP support not enabled
charmc> ----------- Module dependency search ------------
charmc> ----------- Module dependency search complete ------------
charmc: Executing CC -I/opt/cray/gni-headers/4.0-1.0502.10859.7.8.gem/include -I/opt/cray/ugni/6.0-1.0502.10863.8.28.gem/include -D_REENTRANT -D__CHARMC__=1 -DCMK_OPTIMIZE=1 -Iinc -Isrc -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -U_FORTIFY_SOURCE -std=c++0x -c moduleinit28975.C -o moduleinit28975.o
Adding registration for module NeighborLB
Adding registration for module HybridLB
Adding registration for module RefineLB
Adding registration for module GreedyLB
Adding registration for module CkMulticast
Adding registration for module CkLoop
charmc: Executing CC -I/opt/cray/gni-headers/4.0-1.0502.10859.7.8.gem/include -I/opt/cray/ugni/6.0-1.0502.10863.8.28.gem/include -D_REENTRANT -rdynamic -O3 -ffast-math -fexpensive-optimizations -fomit-frame-pointer -L/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/lib64 -L/opt/nvidia/cudatoolkit7.5/7.5.18-1.0502.10743.2.1/extras/CUPTI/lib64 -L/opt/cray/nvidia/default/lib64 -L.rootdir/tcl/lib -L/opt/cray/fftw/3.3.4.10/interlagos/lib/lib -I.rootdir/charm-6.7.1/gni-crayxe-smp/include -o namd2 -L.rootdir/charm-6.7.1/gni-crayxe-smp/bin/../lib -I.rootdir/charm-6.7.1/gni-crayxe-smp/bin/../include obj/buildinfo.o obj/ComputeMoa.o obj/ComputeMsm.o obj/ComputeMsmMsa.o obj/ComputeMsmSerial.o obj/ComputeFmmSerial.o obj/msm.o obj/msm_longrng.o obj/msm_longrng_sprec.o obj/msm_setup.o obj/msm_shortrng.o obj/msm_shortrng_sprec.o obj/wkfutils.o obj/common.o obj/dcdlib.o obj/eabf1D.o obj/eabf2D.o obj/eabffunc.o obj/eabfTcl.o obj/erf.o obj/fitrms.o obj/main.o obj/mainfunc.o obj/memusage.o obj/strlib.o obj/AlgSeven.o obj/AlgRecBisection.o obj/AlgNbor.o obj/AtomMap.o obj/BackEnd.o obj/BroadcastMgr.o obj/BroadcastClient.o obj/CollectionMaster.o obj/CollectionMgr.o obj/Communicate.o obj/Compute.o obj/ComputeAngles.o obj/ComputeAniso.o obj/ComputeBonds.o obj/ComputeConsForce.o obj/ComputeConsForceMsgs.o obj/ComputeCrossterms.o obj/ComputeCUDAMgr.o obj/ComputeCylindricalBC.o obj/ComputeDihedrals.o obj/ComputeDPME.o obj/ComputeDPMEMsgs.o obj/ComputeDPMTA.o obj/ComputeEField.o obj/ComputeEwald.o obj/ComputeExt.o obj/ComputeQM.o obj/ComputeGBISser.o obj/ComputeGBIS.o obj/ComputeGromacsPair.o obj/ComputeLCPO.o obj/ComputeFullDirect.o obj/ComputeHomePatch.o obj/ComputeHomePatches.o obj/ComputeImpropers.o obj/ComputeGlobal.o obj/ComputeGlobalMsgs.o obj/ComputeGridForce.o obj/ComputeMap.o obj/ComputeMgr.o obj/ComputeNonbondedSelf.o obj/ComputeNonbondedPair.o obj/ComputeNonbondedUtil.o obj/ComputeNonbondedStd.o obj/ComputeNonbondedFEP.o obj/ComputeNonbondedGo.o obj/ComputeNonbondedTI.o obj/ComputeNonbondedLES.o obj/ComputeNonbondedPProf.o obj/ComputeNonbondedTabEnergies.o obj/ComputeNonbondedCUDA.o obj/ComputeNonbondedCUDAExcl.o obj/ComputeNonbondedMIC.o obj/ComputeNonbondedMICKernel.o obj/ComputePatch.o obj/ComputePatchPair.o obj/ComputePme.o obj/ComputePmeCUDA.o obj/ComputePmeCUDAMgr.o obj/OptPme.o obj/OptPmeRealSpace.o obj/ComputeRestraints.o obj/ComputeSphericalBC.o obj/ComputeStir.o obj/ComputeTclBC.o obj/ComputeThole.o obj/ConfigList.o obj/Controller.o obj/CudaComputeNonbonded.o obj/CudaPmeSolver.o obj/CudaPmeSolverUtil.o obj/CudaUtils.o obj/ccsinterface.o obj/DataStream.o obj/DeviceCUDA.o obj/DumpBench.o obj/FreeEnergyAssert.o obj/FreeEnergyGroup.o obj/FreeEnergyLambda.o obj/FreeEnergyLambdMgr.o obj/FreeEnergyParse.o obj/FreeEnergyRestrain.o obj/FreeEnergyRMgr.o obj/FreeEnergyVector.o obj/fstream_namd.o obj/GlobalMaster.o obj/GlobalMasterServer.o obj/GlobalMasterTest.o obj/GlobalMasterIMD.o obj/GlobalMasterTcl.o obj/GlobalMasterSMD.o obj/GlobalMasterTMD.o obj/Matrix4Symmetry.o obj/GlobalMasterSymmetry.o obj/GlobalMasterFreeEnergy.o obj/GlobalMasterEasy.o obj/GlobalMasterMisc.o obj/colvar.o obj/colvaratoms.o obj/colvarbias.o obj/colvarbias_abf.o obj/colvarbias_alb.o obj/colvarbias_histogram.o obj/colvarbias_meta.o obj/colvarbias_restraint.o obj/colvarcomp.o obj/colvarcomp_angles.o obj/colvarcomp_coordnums.o obj/colvarcomp_distances.o obj/colvarcomp_protein.o obj/colvarcomp_rotations.o obj/colvardeps.o obj/colvargrid.o obj/colvarmodule.o obj/colvarparse.o obj/colvarproxy_namd.o obj/colvarscript.o obj/colvartypes.o obj/colvarvalue.o obj/GridForceGrid.o obj/GromacsTopFile.o obj/heap.o obj/HomePatch.o obj/IMDOutput.o obj/InfoStream.o obj/LdbCoordinator.o obj/LJTable.o obj/Measure.o obj/MGridforceParams.o obj/MStream.o obj/MigrateAtomsMsg.o obj/Molecule.o obj/Molecule2.o obj/GoMolecule.o obj/MoleculeQM.o obj/NamdCentLB.o obj/NamdNborLB.o obj/NamdHybridLB.o obj/NamdDummyLB.o obj/NamdState.o obj/NamdOneTools.o obj/Node.o obj/Output.o obj/Parameters.o obj/ParseOptions.o obj/Patch.o obj/PatchMgr.o obj/PatchMap.o obj/PDB.o obj/PDBData.o obj/PmeKSpace.o obj/PmeRealSpace.o obj/PmeSolver.o obj/ProcessorPrivate.o obj/ProxyMgr.o obj/ProxyPatch.o obj/Rebalancer.o obj/RecBisection.o obj/ReductionMgr.o obj/RefineOnly.o obj/RefineTorusLB.o obj/ScriptTcl.o obj/Sequencer.o obj/Set.o obj/Settle.o obj/SimParameters.o obj/SortAtoms.o obj/Sync.o obj/TclCommands.o obj/TorusLB.o obj/WorkDistrib.o obj/pub3dfft.o obj/vmdsock.o obj/parm.o obj/imd.o obj/CompressPsf.o obj/PluginIOMgr.o obj/DataExchanger.o obj/ParallelIOMgr.o obj/ComputeNonbondedCUDAKernel.o obj/ComputePmeCUDAKernel.o obj/CudaComputeGBISKernel.o obj/CudaComputeNonbondedKernel.o obj/CudaPmeSolverUtilKernel.o obj/CudaTileListKernel.o obj/DeviceCUDAkernel.o obj/dcdplugin.o obj/jsplugin.o obj/namdbinplugin.o obj/pdbplugin.o obj/psfplugin.o obj/tcl_psfgen.o obj/charmm_file.o obj/charmm_parse_topo_defs.o obj/extract_alias.o obj/hash.o obj/hasharray.o obj/memarena.o obj/pdb_file.o obj/pdb_file_extract.o obj/psf_file.o obj/psf_file_extract.o obj/topo_defs.o obj/topo_mol.o obj/topo_mol_output.o obj/topo_mol_pluginio.o obj/stringhash.o moduleinit28975.o -lmoduleCkLoop -lmoduleCkMulticast -lmoduleGreedyLB -lmoduleRefineLB -lmoduleHybridLB -lmoduleNeighborLB -lckmain -lck -lmemory-default -lthreads-default -lconv-cplus-y -lconv-core -lconv-util -lconv-partition -lmemory-default -lthreads-default -lldb-rand -lconv-ldb -lckqt -lpthread -lrt -ldl -lcudart -lcufft -Wl,--as-needed -Wl,-lcupti -Wl,-lcudart -Wl,--no-as-needed -lcuda -ltcl8.5 -ldl -lfftw3f -lm -lmoduleNeighborLB -lmoduleHybridLB -lmoduleRefineLB -lmoduleGreedyLB -lmoduleCkMulticast -lmoduleCkLoop -lm
charmc> All libraries are: -L.rootdir/charm-6.7.1/gni-crayxe-smp/bin/../lib -I.rootdir/charm-6.7.1/gni-crayxe-smp/bin/../include obj/buildinfo.o obj/ComputeMoa.o obj/ComputeMsm.o obj/ComputeMsmMsa.o obj/ComputeMsmSerial.o obj/ComputeFmmSerial.o obj/msm.o obj/msm_longrng.o obj/msm_longrng_sprec.o obj/msm_setup.o obj/msm_shortrng.o obj/msm_shortrng_sprec.o obj/wkfutils.o obj/common.o obj/dcdlib.o obj/eabf1D.o obj/eabf2D.o obj/eabffunc.o obj/eabfTcl.o obj/erf.o obj/fitrms.o obj/main.o obj/mainfunc.o obj/memusage.o obj/strlib.o obj/AlgSeven.o obj/AlgRecBisection.o obj/AlgNbor.o obj/AtomMap.o obj/BackEnd.o obj/BroadcastMgr.o obj/BroadcastClient.o obj/CollectionMaster.o obj/CollectionMgr.o obj/Communicate.o obj/Compute.o obj/ComputeAngles.o obj/ComputeAniso.o obj/ComputeBonds.o obj/ComputeConsForce.o obj/ComputeConsForceMsgs.o obj/ComputeCrossterms.o obj/ComputeCUDAMgr.o obj/ComputeCylindricalBC.o obj/ComputeDihedrals.o obj/ComputeDPME.o obj/ComputeDPMEMsgs.o obj/ComputeDPMTA.o obj/ComputeEField.o obj/ComputeEwald.o obj/ComputeExt.o obj/ComputeQM.o obj/ComputeGBISser.o obj/ComputeGBIS.o obj/ComputeGromacsPair.o obj/ComputeLCPO.o obj/ComputeFullDirect.o obj/ComputeHomePatch.o obj/ComputeHomePatches.o obj/ComputeImpropers.o obj/ComputeGlobal.o obj/ComputeGlobalMsgs.o obj/ComputeGridForce.o obj/ComputeMap.o obj/ComputeMgr.o obj/ComputeNonbondedSelf.o obj/ComputeNonbondedPair.o obj/ComputeNonbondedUtil.o obj/ComputeNonbondedStd.o obj/ComputeNonbondedFEP.o obj/ComputeNonbondedGo.o obj/ComputeNonbondedTI.o obj/ComputeNonbondedLES.o obj/ComputeNonbondedPProf.o obj/ComputeNonbondedTabEnergies.o obj/ComputeNonbondedCUDA.o obj/ComputeNonbondedCUDAExcl.o obj/ComputeNonbondedMIC.o obj/ComputeNonbondedMICKernel.o obj/ComputePatch.o obj/ComputePatchPair.o obj/ComputePme.o obj/ComputePmeCUDA.o obj/ComputePmeCUDAMgr.o obj/OptPme.o obj/OptPmeRealSpace.o obj/ComputeRestraints.o obj/ComputeSphericalBC.o obj/ComputeStir.o obj/ComputeTclBC.o obj/ComputeThole.o obj/ConfigList.o obj/Controller.o obj/CudaComputeNonbonded.o obj/CudaPmeSolver.o obj/CudaPmeSolverUtil.o obj/CudaUtils.o obj/ccsinterface.o obj/DataStream.o obj/DeviceCUDA.o obj/DumpBench.o obj/FreeEnergyAssert.o obj/FreeEnergyGroup.o obj/FreeEnergyLambda.o obj/FreeEnergyLambdMgr.o obj/FreeEnergyParse.o obj/FreeEnergyRestrain.o obj/FreeEnergyRMgr.o obj/FreeEnergyVector.o obj/fstream_namd.o obj/GlobalMaster.o obj/GlobalMasterServer.o obj/GlobalMasterTest.o obj/GlobalMasterIMD.o obj/GlobalMasterTcl.o obj/GlobalMasterSMD.o obj/GlobalMasterTMD.o obj/Matrix4Symmetry.o obj/GlobalMasterSymmetry.o obj/GlobalMasterFreeEnergy.o obj/GlobalMasterEasy.o obj/GlobalMasterMisc.o obj/colvar.o obj/colvaratoms.o obj/colvarbias.o obj/colvarbias_abf.o obj/colvarbias_alb.o obj/colvarbias_histogram.o obj/colvarbias_meta.o obj/colvarbias_restraint.o obj/colvarcomp.o obj/colvarcomp_angles.o obj/colvarcomp_coordnums.o obj/colvarcomp_distances.o obj/colvarcomp_protein.o obj/colvarcomp_rotations.o obj/colvardeps.o obj/colvargrid.o obj/colvarmodule.o obj/colvarparse.o obj/colvarproxy_namd.o obj/colvarscript.o obj/colvartypes.o obj/colvarvalue.o obj/GridForceGrid.o obj/GromacsTopFile.o obj/heap.o obj/HomePatch.o obj/IMDOutput.o obj/InfoStream.o obj/LdbCoordinator.o obj/LJTable.o obj/Measure.o obj/MGridforceParams.o obj/MStream.o obj/MigrateAtomsMsg.o obj/Molecule.o obj/Molecule2.o obj/GoMolecule.o obj/MoleculeQM.o obj/NamdCentLB.o obj/NamdNborLB.o obj/NamdHybridLB.o obj/NamdDummyLB.o obj/NamdState.o obj/NamdOneTools.o obj/Node.o obj/Output.o obj/Parameters.o obj/ParseOptions.o obj/Patch.o obj/PatchMgr.o obj/PatchMap.o obj/PDB.o obj/PDBData.o obj/PmeKSpace.o obj/PmeRealSpace.o obj/PmeSolver.o obj/ProcessorPrivate.o obj/ProxyMgr.o obj/ProxyPatch.o obj/Rebalancer.o obj/RecBisection.o obj/ReductionMgr.o obj/RefineOnly.o obj/RefineTorusLB.o obj/ScriptTcl.o obj/Sequencer.o obj/Set.o obj/Settle.o obj/SimParameters.o obj/SortAtoms.o obj/Sync.o obj/TclCommands.o obj/TorusLB.o obj/WorkDistrib.o obj/pub3dfft.o obj/vmdsock.o obj/parm.o obj/imd.o obj/CompressPsf.o obj/PluginIOMgr.o obj/DataExchanger.o obj/ParallelIOMgr.o obj/ComputeNonbondedCUDAKernel.o obj/ComputePmeCUDAKernel.o obj/CudaComputeGBISKernel.o obj/CudaComputeNonbondedKernel.o obj/CudaPmeSolverUtilKernel.o obj/CudaTileListKernel.o obj/DeviceCUDAkernel.o obj/dcdplugin.o obj/jsplugin.o obj/namdbinplugin.o obj/pdbplugin.o obj/psfplugin.o obj/tcl_psfgen.o obj/charmm_file.o obj/charmm_parse_topo_defs.o obj/extract_alias.o obj/hash.o obj/hasharray.o obj/memarena.o obj/pdb_file.o obj/pdb_file_extract.o obj/psf_file.o obj/psf_file_extract.o obj/topo_defs.o obj/topo_mol.o obj/topo_mol_output.o obj/topo_mol_pluginio.o obj/stringhash.o moduleinit28975.o -lmoduleCkLoop -lmoduleCkMulticast -lmoduleGreedyLB -lmoduleRefineLB -lmoduleHybridLB -lmoduleNeighborLB -lckmain -lck -lmemory-default -lthreads-default -lconv-cplus-y -lconv-core -lconv-util -lconv-partition -lmemory-default -lthreads-default -lldb-rand -lconv-ldb -lckqt -lpthread -lrt -ldl -lcudart -lcufft -Wl,--as-needed -Wl,-lcupti -Wl,-lcudart -Wl,--no-as-needed -lcuda -ltcl8.5 -ldl -lfftw3f -lm -lmoduleNeighborLB -lmoduleHybridLB -lmoduleRefineLB -lmoduleGreedyLB -lmoduleCkMulticast -lmoduleCkLoop -lm
charmc: Executing rm -f charmrun
charmc: Executing cp -p .rootdir/charm-6.7.1/gni-crayxe-smp/bin/charmrun charmrun
INFO: The qsub '-V' option is deprecated. Please include your environment variables directly in your job script.
INFO: The qsub '-V' option is deprecated. Please include your environment variables directly in your job script.
INFO: The qsub '-V' option is deprecated. Please include your environment variables directly in your job script.
INFO: The qsub '-V' option is deprecated. Please include your environment variables directly in your job script.
INFO: The qsub '-V' option is deprecated. Please include your environment variables directly in your job script.
INFO: The qsub '-V' option is deprecated. Please include your environment variables directly in your job script.
rm -f moduleinit28975.C moduleinit28975.o
/mnt/a/u/system/bwjenkins/namd-spp/namd-spp-1.0
1 #!/bin/bash
2 #PBS -V
3 #PBS -j oe
4 #PBS -o $PBS_JOBID/pbs.out
5 #PBS -N NAMD
6 #PBS -l walltime=1:00:00
7 #PBS -l nodes=100:ppn=32:xe
8 ##PBS -q debug
9
10 cd $PBS_O_WORKDIR
11
12 mkdir $PBS_JOBID
13 cd $PBS_JOBID
14
15 execfile=$PBS_O_WORKDIR/namd2-cpu
16 inputfile=$PBS_O_WORKDIR/chromat100/chromat100-bench.namd
17 logfile=$PBS_JOBID
18
19 export NAMDNSTEPS=2000
20 export NAMDOUTDIR="${PBS_O_WORKDIR}/${PBS_JOBID}"
21
22 source ${MODULESHOME}/init/bash
23 module swap PrgEnv-cray PrgEnv-gnu
24 module load rca
25 module load craype-hugepages8M
26 module list
27
28 export HUGETLB_DEFAULT_PAGE_SIZE=8M
29 export HUGETLB_MORECORE=no
30 export ATP_ENABLED=1
31 ulimit -c unlimited
32
33 export APRUN_BALANCED_INJECTION=32
34
35 sleep 60
36 echo Starting at `date`
37
38 aprun -n 400 -N 4 -d 8 $execfile +ppn 7 +pemap 1-7,9-15,17-23,25-31 +commap 0,8,16,24 $inputfile >& $logfile
39
40 echo Ending at `date`
41 sleep 60
42
INFO: Job submitted to account: jnc
MYJOBID=8468532.bw
=== RUNNING /u/system/bwjenkins/bin/wait_for.sh ===
Sun Apr 1 19:53:02 CDT 2018: waiting for 8468532.bw to finish
Sun Apr 1 19:58:02 CDT 2018: waiting for 8468532.bw to finish
Sun Apr 1 20:03:02 CDT 2018: waiting for 8468532.bw to finish
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qstat: Unknown Job Id Error 8468532.bw
8468532.bw finished
Info: ENERGY OUTPUT STEPS 200
Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL
Info: INCONSISTENCY IN FAST TABLE ENERGY VS FORCE: 0.000325096 AT 11.9556
Info: INCONSISTENCY IN SCOR TABLE ENERGY VS FORCE: 0.000324844 AT 11.9556
Info: INCONSISTENCY IN VDWA TABLE ENERGY VS FORCE: 0.0040507 AT 0.251946
Info: INCONSISTENCY IN VDWB TABLE ENERGY VS FORCE: 0.00150189 AT 0.251946
ENERGY: 0 862368.3646 20606396.3109 1749214.6220 152022.8999 -370808357.2679 34496069.0570 0.0000 0.0000 69208716.2169 -243733569.7965 296.9741 -312942286.0135 -243190413.0860 296.9741 -107.3698 7.8259 979501677.5393 -107.3698 7.8259
ENERGY: 200 876263.3279 20899087.0072 1750250.2560 152938.9687 -370506708.6079 34382354.6258 0.0000 0.0000 68906067.4313 -243539746.9911 295.6754 -312445814.4224 -242988499.0792 295.6262 -134.2296 -19.3303 979830041.1770 0.8334 0.8341
ENERGY: 400 876150.3215 20928184.5459 1749475.4159 153257.2676 -370508044.2908 34415075.0502 0.0000 0.0000 68950743.7682 -243435157.9215 295.8671 -312385901.6898 -242880916.7672 295.8390 -119.5577 -4.8405 979762288.3346 1.3128 1.3158
ENERGY: 600 877341.2458 20948659.5495 1750236.6765 152958.8459 -370528773.9014 34432824.2489 0.0000 0.0000 68995131.8472 -243371621.4876 296.0576 -312366753.3348 -242815849.0984 295.9899 -109.8097 4.9265 979640648.6635 1.1415 1.1543
ENERGY: 800 873555.0390 20964071.4146 1750539.8624 153378.3720 -370556804.5783 34499389.8069 0.0000 0.0000 69015210.6858 -243300659.3976 296.1438 -312315870.0835 -242744663.9010 296.0976 -75.0284 40.0703 979545737.9137 0.7204 0.7241
ENERGY: 1000 874858.0779 20964755.4735 1750082.0203 153076.5993 -370465925.1299 34442453.2996 0.0000 0.0000 69026954.8183 -243253744.8409 296.1942 -312280699.6593 -242696122.8941 296.1976 -94.3985 20.3101 979703496.9628 0.5980 0.5888
ENERGY: 1200 878516.5577 20978925.4974 1751462.0875 153102.0158 -370386198.4732 34372932.4089 0.0000 0.0000 69031982.9649 -243219276.9411 296.2157 -312251259.9060 -242661502.4539 296.2492 -130.5303 -15.7187 979850354.0904 1.2028 1.1969
ENERGY: 1400 877338.7008 20980763.2689 1750118.8881 153149.7043 -370397635.1113 34382815.3445 0.0000 0.0000 69040713.1902 -243212736.0145 296.2532 -312253449.2047 -242655230.3599 296.2935 -120.8363 -5.9611 979804504.7921 1.4136 1.4072
ENERGY: 1600 874137.0252 20987779.4750 1749831.0231 153110.9719 -370449077.9168 34443111.2876 0.0000 0.0000 69048843.5421 -243192264.5920 296.2881 -312241108.1341 -242634454.2252 296.3368 -94.1414 21.5835 979688481.1908 1.0259 1.0326
ENERGY: 1800 875380.3294 21002333.4726 1749680.5667 153416.8455 -370451818.7475 34454478.5306 0.0000 0.0000 69064751.2069 -243151777.7958 296.3563 -312216529.0027 -242592670.9403 296.3728 -90.4269 24.3501 979720176.9784 0.7342 0.7261
ENERGY: 2000 875237.0843 21009362.3080 1749710.0397 153552.5689 -370428415.1018 34436156.8916 0.0000 0.0000 69061130.4559 -243143265.7534 296.3408 -312204396.2092 -242584923.2912 296.4251 -93.3395 21.3229 979748098.1368 0.8326 0.8342
1 YVALUE= 1409.993896
[SSH] exit-status: 0
[namd-spp] $ /bin/sh -xe /tmp/jenkins5440637992110581813.sh
+ rm -rf /var/lib/jenkins/workspace/namd-spp/wallclock.txt
+ scp 'BW_REMOTE:~/namd-spp/wallclock.txt' /var/lib/jenkins/workspace/namd-spp
Access by OTP or Two Factor Certificate Authority only.
Use myproxy-logon -s tfca.ncsa.illinois.edu -p 7512 for gsissh access.
gsissh or ssh -o PreferredAuthentications=keyboard-interactive for otp access.
Blue Waters Admin Team
Recording plot data
Saving plot series data from: /var/lib/jenkins/workspace/namd-spp/wallclock.txt
Finished: SUCCESS
![[Jenkins]](/static/755cd4af/images/svgs/logo.svg){kind=logo}
