Skipping 713 KB..
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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LDB: ============= START OF LOAD BALANCING ============== 54.2054
LDB: Largest compute 200 load 0.429053 is 1.2% of average load 36.845877
LDB: Average compute 0.051616 is 0.1% of average load 36.845877
LDB: Partitioning computes with target load 3.684588
LDB: Increased migratable compute count from 2736 to 2736
LDB: Largest unpartitionable compute is 0.055281
LDB: ============== END OF LOAD BALANCING =============== 54.2076
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 54.2085
Info: Initial time: 4 CPUs 0.473235 s/step 5.47725 days/ns 3221.53 MB memory
TIMING: 100 CPU: 48.2943, 0.472268/step Wall: 48.2943, 0.472268/step, 0.0524742 hours remaining, 3221.531250 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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LDB: ============= START OF LOAD BALANCING ============== 63.634
LDB: ============== END OF LOAD BALANCING =============== 63.6341
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 63.6345
TIMING: 120 CPU: 57.7204, 0.471307/step Wall: 57.7204, 0.471307/step, 0.049749 hours remaining, 3221.792969 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 130 21553.6087 18898.7761 5736.4508 185.0194 -334776.0138 21118.0423 0.0000 0.0000 44811.1496 -222472.9669 163.0106 -267284.1165 -222216.5366 163.0106 -5536.0555 -2842.3154 921491.4634 -5536.0555 -2842.3154
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ENERGY: 138 21874.8523 19195.4802 5730.8549 192.8766 -333203.4341 21083.5324 0.0000 0.0000 42784.9638 -222340.8739 155.6399 -265125.8377 -222213.1815 155.6399 -2704.7054 -2927.3524 921491.4634 -2704.7054 -2927.3524
ENERGY: 139 22116.0295 18330.1125 5724.2506 192.4679 -333575.3360 21115.6333 0.0000 0.0000 43705.6787 -222391.1636 158.9892 -266096.8423 -222217.3488 158.9892 -4443.4107 -3015.1528 921491.4634 -4443.4107 -3015.1528
TIMING: 140 CPU: 67.1364, 0.470802/step Wall: 67.1364, 0.470802/step, 0.0470802 hours remaining, 3221.953125 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 140 20992.5976 17997.1577 5722.1741 192.2140 -333726.9442 21127.4061 0.0000 0.0000 45144.2512 -222551.1435 164.2224 -267695.3947 -222224.0364 164.2224 -5617.7627 -3080.3638 921491.4634 -5617.7627 -3080.3638
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 150 21015.8992 19956.3836 5767.3089 192.0924 -334899.3754 20845.5771 0.0000 0.0000 44606.5897 -222515.5245 162.2665 -267122.1142 -222153.2667 162.2665 -4472.9373 -2881.9211 921491.4634 -4472.9373 -2881.9211
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TIMING: 160 CPU: 76.5453, 0.470445/step Wall: 76.5453, 0.470445/step, 0.0444309 hours remaining, 3222.117188 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 178 21917.7898 18733.9559 5737.6245 154.5770 -332975.2977 21015.2132 0.0000 0.0000 43101.1544 -222314.9828 156.7902 -265416.1372 -222126.1325 156.7902 -2936.2255 -2665.7683 921491.4634 -2936.2255 -2665.7683
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TIMING: 180 CPU: 85.9427, 0.469868/step Wall: 85.9427, 0.469868/step, 0.041766 hours remaining, 3222.257812 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 187 22073.2966 19471.4304 5678.7398 184.6336 -333156.1126 21076.9264 0.0000 0.0000 42449.0055 -222222.0802 154.4178 -264671.0857 -222130.9081 154.4178 -3641.8536 -2802.0866 921491.4634 -3641.8536 -2802.0866
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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LDB: ============= START OF LOAD BALANCING ============== 101.257
LDB: Largest compute 200 load 0.423983 is 1.2% of average load 36.663630
LDB: Average compute 0.051360 is 0.1% of average load 36.663630
LDB: TIME 101.259 LOAD: AVG 36.6636 MAX 37.622 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3222.57 MB
LDB: TIME 101.261 LOAD: AVG 36.6636 MAX 37.5159 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 TorusLB MEM: 3222.57 MB
LDB: ============== END OF LOAD BALANCING =============== 101.262
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 101.266
Info: Initial time: 4 CPUs 0.470462 s/step 5.44517 days/ns 3223.56 MB memory
TIMING: 200 CPU: 95.3504, 0.470384/step Wall: 95.3504, 0.470384/step, 0.0391987 hours remaining, 3223.558594 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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TIMING: 220 CPU: 104.767, 0.470847/step Wall: 104.767, 0.470847/step, 0.0366214 hours remaining, 3223.558594 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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TIMING: 240 CPU: 114.178, 0.470551/step Wall: 114.178, 0.470551/step, 0.0339842 hours remaining, 3223.558594 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 246 20878.5480 19853.7025 5716.8932 174.1558 -334213.1203 21705.0849 0.0000 0.0000 43600.4180 -222284.3179 158.6063 -265884.7358 -222067.4296 158.6063 -1173.7930 -2523.3912 921491.4634 -1173.7930 -2523.3912
ENERGY: 247 19868.5286 19979.6440 5712.7400 177.5412 -334802.1839 21719.8453 0.0000 0.0000 44912.1910 -222431.6938 163.3782 -267343.8848 -222068.1394 163.3782 -983.0000 -2552.5930 921491.4634 -983.0000 -2552.5930
ENERGY: 248 19035.4924 20164.4296 5713.8450 181.3144 -335623.1349 21746.4309 0.0000 0.0000 46185.9360 -222595.6866 168.0117 -268781.6227 -222090.3128 168.0117 -1359.1246 -2608.3065 921491.4634 -1359.1246 -2608.3065
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 256 20899.4409 18950.9578 5693.4518 195.6570 -332975.5972 21757.6846 0.0000 0.0000 43181.1613 -222297.2439 157.0812 -265478.4052 -222071.2740 157.0812 -2042.2410 -2664.5199 921491.4634 -2042.2410 -2664.5199
ENERGY: 257 20029.5652 18878.1873 5681.1759 194.7976 -333481.0039 21780.2418 0.0000 0.0000 44488.5470 -222428.4891 161.8371 -266917.0361 -222060.1684 161.8371 -2035.5362 -2692.1442 921491.4634 -2035.5362 -2692.1442
ENERGY: 258 19453.5866 18882.0666 5673.2911 193.6684 -334373.1544 21817.5076 0.0000 0.0000 45796.2579 -222556.7763 166.5942 -268353.0342 -222062.0609 166.5942 -2331.2327 -2737.1920 921491.4634 -2331.2327 -2737.1920
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TIMING: 260 CPU: 123.579, 0.470049/step Wall: 123.579, 0.470049/step, 0.0313366 hours remaining, 3223.863281 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 264 19385.2260 20436.4306 5710.6950 187.5052 -334855.9511 21907.7770 0.0000 0.0000 44751.4783 -222476.8390 162.7936 -267228.3172 -222069.1984 162.7936 -2191.1928 -2723.5294 921491.4634 -2191.1928 -2723.5294
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ENERGY: 268 19962.9159 20375.7515 5700.1930 187.9286 -335513.7445 21959.1255 0.0000 0.0000 44823.5376 -222504.2924 163.0557 -267327.8301 -222075.9875 163.0557 -2903.2125 -2658.6181 921491.4634 -2903.2125 -2658.6181
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 277 19149.2971 19724.7160 5695.5210 182.9396 -333864.3453 21997.2384 0.0000 0.0000 44632.8113 -222481.8218 162.3619 -267114.6332 -222061.0989 162.3619 -2311.7545 -2498.0546 921491.4634 -2311.7545 -2498.0546
ENERGY: 278 20199.4576 19713.7761 5686.9122 183.6585 -334821.1003 22041.3356 0.0000 0.0000 44532.2541 -222463.7062 161.9961 -266995.9603 -222063.4132 161.9961 -3254.8157 -2593.7697 921491.4634 -3254.8157 -2593.7697
ENERGY: 279 21984.3649 19593.9432 5677.5176 184.5187 -335888.5800 22096.4196 0.0000 0.0000 43975.0881 -222376.7280 159.9693 -266351.8161 -222065.2024 159.9693 -4044.3213 -2682.8390 921491.4634 -4044.3213 -2682.8390
TIMING: 280 CPU: 132.974, 0.469715/step Wall: 132.974, 0.469715/step, 0.0287048 hours remaining, 3223.863281 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 286 19396.6309 20966.5621 5721.5031 185.8229 -334658.1146 22176.6860 0.0000 0.0000 43785.6882 -222425.2213 159.2803 -266210.9095 -222054.0583 159.2803 -1306.7504 -2717.2848 921491.4634 -1306.7504 -2717.2848
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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LDB: ============= START OF LOAD BALANCING ============== 148.295
LDB: Largest compute 200 load 0.521498 is 1.1% of average load 45.803049
LDB: Average compute 0.064152 is 0.1% of average load 45.803049
LDB: TIME 148.297 LOAD: AVG 45.803 MAX 47.0189 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3224.22 MB
LDB: TIME 148.298 LOAD: AVG 45.803 MAX 47.0189 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 RefineTorusLB MEM: 3224.22 MB
LDB: TIME 148.313 LOAD: AVG 45.803 MAX 46.3251 PROXIES: TOTAL 113 MAXPE 29 MAXPATCH 2 RefineTorusLB MEM: 3224.22 MB
LDB: ============== END OF LOAD BALANCING =============== 148.314
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 148.316
Info: Initial time: 4 CPUs 0.469987 s/step 5.43966 days/ns 3224.22 MB memory
TIMING: 300 CPU: 142.37, 0.469804/step Wall: 142.37, 0.469804/step, 0.0261002 hours remaining, 3224.218750 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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TIMING: 320 CPU: 151.602, 0.461598/step Wall: 151.602, 0.461598/step, 0.0230799 hours remaining, 3224.218750 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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TIMING: 340 CPU: 160.828, 0.461309/step Wall: 160.828, 0.461309/step, 0.0205026 hours remaining, 3224.218750 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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TIMING: 360 CPU: 170.048, 0.461026/step Wall: 170.048, 0.461026/step, 0.0179288 hours remaining, 3224.218750 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 376 19884.0274 19962.1766 5703.2010 181.1433 -335321.8636 22772.8698 0.0000 0.0000 44434.3278 -222384.1177 161.6399 -266818.4455 -222050.5531 161.6399 -874.6224 -2439.6904 921491.4634 -874.6224 -2439.6904
ENERGY: 377 20646.4609 20251.1595 5706.5521 182.3249 -335763.5806 22794.3771 0.0000 0.0000 43848.2756 -222334.4304 159.5080 -266182.7061 -222041.4015 159.5080 -1819.5860 -2472.4987 921491.4634 -1819.5860 -2472.4987
ENERGY: 378 20473.8100 20495.6595 5711.4639 183.2952 -336584.2282 22821.5834 0.0000 0.0000 44474.7539 -222423.6623 161.7869 -266898.4162 -222044.3969 161.7869 -2972.9875 -2523.3500 921491.4634 -2972.9875 -2523.3500
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TIMING: 380 CPU: 179.262, 0.460683/step Wall: 179.262, 0.460683/step, 0.0153561 hours remaining, 3224.218750 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 383 21263.6991 19910.9245 5714.6670 180.7420 -337128.0225 22911.2844 0.0000 0.0000 44707.9443 -222438.7612 162.6352 -267146.7055 -222048.1881 162.6352 -2023.0803 -2294.0132 921491.4634 -2023.0803 -2294.0132
ENERGY: 384 19625.4112 19596.0352 5710.5349 179.0647 -336052.0482 22884.2533 0.0000 0.0000 45539.1831 -222517.5658 165.6590 -268056.7489 -222062.0925 165.6590 -569.2379 -2166.9357 921491.4634 -569.2379 -2166.9357
ENERGY: 385 19327.8181 19356.8911 5707.7751 177.4354 -335210.6398 22871.6143 0.0000 0.0000 45299.7168 -222469.3889 164.7879 -267769.1058 -222051.0993 164.7879 215.3514 -2064.3636 921491.4634 215.3514 -2064.3636
ENERGY: 386 19981.2274 19220.9464 5707.6637 175.9385 -334865.1815 22880.7957 0.0000 0.0000 44519.8583 -222378.7515 161.9510 -266898.6098 -222051.0437 161.9510 122.6669 -2011.2427 921491.4634 122.6669 -2011.2427
ENERGY: 387 20367.2861 19202.4843 5710.9354 174.6759 -335109.8723 22905.2743 0.0000 0.0000 44377.1813 -222372.0349 161.4320 -266749.2162 -222053.0050 161.4320 -738.9585 -2019.1688 921491.4634 -738.9585 -2019.1688
ENERGY: 388 20282.3987 19280.0167 5717.2934 173.7038 -335824.1514 22938.2900 0.0000 0.0000 44972.7759 -222459.6729 163.5986 -267432.4488 -222067.4815 163.5986 -2063.8553 -2076.2820 921491.4634 -2063.8553 -2076.2820
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 397 19906.7786 20200.7711 5721.4919 176.2273 -336102.8180 22990.0377 0.0000 0.0000 44712.8674 -222394.6441 162.6531 -267107.5115 -222042.6599 162.6531 -376.0862 -2327.2100 921491.4634 -376.0862 -2327.2100
ENERGY: 398 19692.8116 20133.3591 5716.9813 176.0456 -336812.3381 23014.0587 0.0000 0.0000 45592.7322 -222486.3496 165.8538 -268079.0817 -222045.7222 165.8538 -1710.2235 -2443.6963 921491.4634 -1710.2235 -2443.6963
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LDB: ============= START OF LOAD BALANCING ============== 194.423
LDB: Largest compute 230 load 0.525296 is 1.2% of average load 45.672709
LDB: Average compute 0.063953 is 0.1% of average load 45.672709
LDB: TIME 194.425 LOAD: AVG 45.6727 MAX 46.1074 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3224.22 MB
LDB: TIME 194.426 LOAD: AVG 45.6727 MAX 46.1074 PROXIES: TOTAL 113 MAXPE 29 MAXPATCH 2 RefineTorusLB MEM: 3224.22 MB
LDB: TIME 194.426 LOAD: AVG 45.6727 MAX 46.1074 PROXIES: TOTAL 113 MAXPE 29 MAXPATCH 2 RefineTorusLB MEM: 3224.22 MB
LDB: ============== END OF LOAD BALANCING =============== 194.426
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 194.427
Info: Benchmark time: 4 CPUs 0.461018 s/step 5.33586 days/ns 3224.22 MB memory
TIMING: 400 CPU: 188.476, 0.460684/step Wall: 188.476, 0.460684/step, 0.0127968 hours remaining, 3224.218750 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 402 22444.0478 19835.9107 5715.8942 173.8391 -338107.6282 23109.6380 0.0000 0.0000 44436.8093 -222391.4891 161.6489 -266828.2984 -222049.2227 161.6489 -4939.3792 -2681.7023 921491.4634 -4939.3792 -2681.7023
ENERGY: 403 20784.9693 19778.4827 5715.7218 174.2695 -337239.9779 23077.8404 0.0000 0.0000 45225.5957 -222483.0985 164.5183 -267708.6942 -222046.6855 164.5183 -3613.5976 -2605.7427 921491.4634 -3613.5976 -2605.7427
ENERGY: 404 19687.5953 19735.4027 5713.8113 175.5084 -336169.1137 23038.2902 0.0000 0.0000 45313.8387 -222504.6669 164.8393 -267818.5057 -222060.2372 164.8393 -1967.0746 -2494.0437 921491.4634 -1967.0746 -2494.0437
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ENERGY: 408 19735.8470 19387.6643 5692.2151 187.5226 -335902.8219 23017.8175 0.0000 0.0000 45394.4118 -222487.3436 165.1324 -267881.7554 -222063.5316 165.1324 -920.8282 -2294.1556 921491.4634 -920.8282 -2294.1556
ENERGY: 409 20350.1186 19376.4606 5688.4775 191.1593 -336896.6846 23057.9923 0.0000 0.0000 45733.6056 -222498.8707 166.3663 -268232.4764 -222051.6708 166.3663 -2367.4920 -2346.9326 921491.4634 -2367.4920 -2346.9326
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 410 21850.5209 19470.1802 5687.6649 194.4179 -337813.1845 23106.2029 0.0000 0.0000 45077.0713 -222427.1264 163.9780 -267504.1977 -222054.6431 163.9780 -3838.6211 -2402.0241 921491.4634 -3838.6211 -2402.0241
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ENERGY: 412 22535.8948 19878.8222 5694.3233 198.8205 -338356.4973 23146.2935 0.0000 0.0000 44499.5086 -222402.8343 161.8770 -266902.3429 -222068.4599 161.8770 -4717.2138 -2436.3027 921491.4634 -4717.2138 -2436.3027
ENERGY: 413 21130.1416 20138.5250 5699.9333 199.7191 -337872.5319 23125.1115 0.0000 0.0000 45113.2144 -222465.8870 164.1095 -267579.1014 -222055.3453 164.1095 -3850.6269 -2398.9549 921491.4634 -3850.6269 -2398.9549
ENERGY: 414 19987.3857 20381.5507 5705.1134 199.5118 -337122.7800 23094.4557 0.0000 0.0000 45271.6529 -222483.1098 164.6858 -267754.7627 -222052.1624 164.6858 -2501.3243 -2333.9464 921491.4634 -2501.3243 -2333.9464
ENERGY: 415 19745.2668 20572.1260 5708.7451 198.1487 -336456.1976 23071.1990 0.0000 0.0000 44733.2275 -222427.4845 162.7272 -267160.7120 -222049.0346 162.7272 -1174.6454 -2266.5616 921491.4634 -1174.6454 -2266.5616
ENERGY: 416 19942.3171 20661.9896 5710.0856 195.6953 -336157.5865 23063.1713 0.0000 0.0000 44200.2852 -222384.0422 160.7885 -266584.3274 -222052.9645 160.7885 -282.7616 -2224.6897 921491.4634 -282.7616 -2224.6897
ENERGY: 417 20031.3750 20631.3209 5709.0493 192.4696 -336373.1077 23072.1096 0.0000 0.0000 44338.4622 -222398.3211 161.2911 -266736.7832 -222044.6994 161.2911 -112.4555 -2227.1700 921491.4634 -112.4555 -2227.1700
ENERGY: 418 20154.6647 20457.0909 5705.5847 188.6536 -336970.7867 23098.6723 0.0000 0.0000 44915.1424 -222450.9780 163.3889 -267366.1204 -222046.7094 163.3889 -671.8547 -2269.9922 921491.4634 -671.8547 -2269.9922
ENERGY: 419 20790.7630 20185.5523 5700.4810 184.6054 -337717.8753 23139.8020 0.0000 0.0000 45250.3101 -222466.3614 164.6082 -267716.6716 -222049.5951 164.6082 -1783.9422 -2336.6465 921491.4634 -1783.9422 -2336.6465
TIMING: 420 CPU: 197.666, 0.459508/step Wall: 197.666, 0.459508/step, 0.0102113 hours remaining, 3224.218750 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 422 22275.7611 19449.5349 5688.9976 174.4058 -338225.0305 23208.5471 0.0000 0.0000 45004.7082 -222423.0759 163.7148 -267427.7840 -222052.8451 163.7148 -4363.1152 -2465.6374 921491.4634 -4363.1152 -2465.6374
ENERGY: 423 21418.8983 19324.4272 5689.6736 172.2145 -337416.8947 23180.6035 0.0000 0.0000 45183.9711 -222447.1064 164.3669 -267631.0775 -222051.5233 164.3669 -3955.8308 -2434.9307 921491.4634 -3955.8308 -2434.9307
ENERGY: 424 20531.3309 19270.7815 5692.6542 170.6563 -336406.2757 23140.4641 0.0000 0.0000 45151.0454 -222449.3433 164.2471 -267600.3887 -222060.4129 164.2471 -3030.1611 -2370.2035 921491.4634 -3030.1611 -2370.2035
ENERGY: 425 19942.3361 19314.5608 5697.3263 169.6876 -335607.5199 23103.7915 0.0000 0.0000 44956.0477 -222423.7699 163.5377 -267379.8176 -222050.7965 163.5377 -1980.9656 -2297.0092 921491.4634 -1980.9656 -2297.0092
ENERGY: 426 19603.3347 19432.3069 5702.4946 169.0990 -335270.6869 23080.2887 0.0000 0.0000 44862.7381 -222420.4248 163.1983 -267283.1629 -222049.1092 163.1983 -1125.8053 -2237.7216 921491.4634 -1125.8053 -2237.7216
ENERGY: 427 19598.5315 19595.2898 5707.1504 168.7509 -335498.4311 23074.5001 0.0000 0.0000 44915.2772 -222438.9312 163.3894 -267354.2084 -222048.7340 163.3894 -741.9012 -2207.6357 921491.4634 -741.9012 -2207.6357
ENERGY: 428 20140.4226 19760.4170 5710.4628 168.5259 -336199.9843 23087.7671 0.0000 0.0000 44884.2592 -222448.1297 163.2766 -267332.3889 -222058.0550 163.2766 -935.5733 -2206.9585 921491.4634 -935.5733 -2206.9585
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 430 22013.9870 20024.3737 5712.1700 168.1897 -338096.9194 23149.4487 0.0000 0.0000 44626.3097 -222402.4406 162.3382 -267028.7503 -222047.3915 162.3382 -2472.2456 -2268.0465 921491.4634 -2472.2456 -2268.0465
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ENERGY: 432 21768.3701 20188.6724 5710.3546 168.1086 -338651.2095 23176.0841 0.0000 0.0000 45177.9910 -222461.6287 164.3451 -267639.6197 -222065.9060 164.3451 -3350.2741 -2296.1498 921491.4634 -3350.2741 -2296.1498
ENERGY: 433 21200.9071 20275.9664 5710.3763 168.4633 -338164.0634 23162.2906 0.0000 0.0000 45192.9284 -222453.1314 164.3995 -267646.0598 -222052.5985 164.3995 -3187.3734 -2272.1277 921491.4634 -3187.3734 -2272.1277
ENERGY: 434 20730.3413 20338.1500 5711.6061 169.3247 -337394.2703 23140.7731 0.0000 0.0000 44883.0997 -222420.9754 163.2724 -267304.0751 -222051.1465 163.2724 -2694.3109 -2227.7886 921491.4634 -2694.3109 -2227.7886
ENERGY: 435 20235.2203 20362.4016 5714.0003 170.8455 -336680.6555 23123.4093 0.0000 0.0000 44675.9838 -222398.7947 162.5190 -267074.7785 -222049.5891 162.5190 -2061.3585 -2179.8952 921491.4634 -2061.3585 -2179.8952
ENERGY: 436 19670.9244 20349.9983 5717.2345 173.0864 -336303.8809 23119.9074 0.0000 0.0000 44847.0982 -222425.6317 163.1414 -267272.7299 -222059.6960 163.1414 -1520.6600 -2145.1617 921491.4634 -1520.6600 -2145.1617
ENERGY: 437 19434.5516 20329.5094 5720.9893 175.9827 -336411.9782 23136.3864 0.0000 0.0000 45159.2686 -222455.2901 164.2770 -267614.5587 -222050.7503 164.2770 -1319.1170 -2134.4849 921491.4634 -1319.1170 -2134.4849
ENERGY: 438 19935.1531 20278.6098 5724.6883 179.3848 -336899.4572 23173.5516 0.0000 0.0000 45148.1322 -222459.9374 164.2365 -267608.0696 -222051.5668 164.2365 -1493.0941 -2145.0881 921491.4634 -1493.0941 -2145.0881
ENERGY: 439 21052.7405 20184.4298 5727.7929 183.0561 -337561.7713 23224.7479 0.0000 0.0000 44760.8208 -222428.1833 162.8276 -267189.0041 -222052.7966 162.8276 -1936.1988 -2169.8747 921491.4634 -1936.1988 -2169.8747
TIMING: 440 CPU: 206.848, 0.459117/step Wall: 206.848, 0.459117/step, 0.00765195 hours remaining, 3224.218750 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 440 22071.5681 20036.2373 5729.7526 186.7202 -338123.1802 23276.2484 0.0000 0.0000 44417.5456 -222405.1081 161.5788 -266822.6537 -222059.4775 161.5788 -2408.4611 -2197.9671 921491.4634 -2408.4611 -2197.9671
ENERGY: 441 22355.5483 19860.0409 5730.3487 190.1146 -338361.1710 23313.2043 0.0000 0.0000 44502.6961 -222409.2181 161.8886 -266911.9143 -222050.0862 161.8886 -2716.1026 -2221.5313 921491.4634 -2716.1026 -2221.5313
ENERGY: 442 21853.6115 19664.5348 5729.4854 192.9412 -338090.1529 23327.1566 0.0000 0.0000 44880.6318 -222441.7916 163.2634 -267322.4234 -222049.7758 163.2634 -2710.5575 -2229.0696 921491.4634 -2710.5575 -2229.0696
ENERGY: 443 21064.3315 19487.0721 5727.6164 194.9329 -337369.3147 23320.0156 0.0000 0.0000 45118.1106 -222457.2357 164.1273 -267575.3462 -222048.5998 164.1273 -2448.1648 -2220.3531 921491.4634 -2448.1648 -2220.3531
ENERGY: 444 20449.3364 19357.2687 5725.4095 195.8735 -336464.1919 23301.5275 0.0000 0.0000 44987.7175 -222447.0588 163.6530 -267434.7763 -222057.9798 163.6530 -2090.2099 -2206.4399 921491.4634 -2090.2099 -2206.4399
ENERGY: 445 20125.5610 19307.2515 5723.6512 195.6942 -335759.3912 23283.8137 0.0000 0.0000 44708.7153 -222414.7042 162.6380 -267123.4195 -222046.5428 162.6380 -1846.9627 -2201.6925 921491.4634 -1846.9627 -2201.6925
ENERGY: 446 19947.6806 19324.9004 5722.5429 194.3235 -335494.5707 23276.0449 0.0000 0.0000 44620.2945 -222408.7839 162.3164 -267029.0784 -222046.1620 162.3164 -1800.7519 -2216.7293 921491.4634 -1800.7519 -2216.7293
ENERGY: 447 19914.2848 19416.0208 5722.2106 191.8641 -335769.4400 23282.7457 0.0000 0.0000 44816.5089 -222425.8050 163.0301 -267242.3139 -222046.8343 163.0301 -1993.3113 -2253.0603 921491.4634 -1993.3113 -2253.0603
ENERGY: 448 20187.5920 19583.6799 5722.5764 188.5554 -336503.1805 23303.8903 0.0000 0.0000 45065.6676 -222451.2189 163.9365 -267516.8865 -222059.3484 163.9365 -2372.1880 -2303.7900 921491.4634 -2372.1880 -2303.7900
ENERGY: 449 20877.4058 19832.6986 5723.5712 184.8596 -337500.9078 23334.5922 0.0000 0.0000 45101.1681 -222446.6123 164.0657 -267547.7804 -222047.7103 164.0657 -2827.1083 -2356.1409 921491.4634 -2827.1083 -2356.1409
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 450 21754.4852 20108.1299 5724.4776 181.0897 -338419.3257 23364.6242 0.0000 0.0000 44854.3101 -222432.2090 163.1677 -267286.5191 -222048.7864 163.1677 -3116.6758 -2394.3898 921491.4634 -3116.6758 -2394.3898
ENERGY: 451 22355.5900 20357.7255 5724.7143 177.6517 -338952.0918 23381.8007 0.0000 0.0000 44542.6992 -222411.9104 162.0341 -266954.6096 -222048.8249 162.0341 -3074.2534 -2405.7800 921491.4634 -3074.2534 -2405.7800
ENERGY: 452 22246.2014 20536.0133 5723.8953 174.8859 -338927.1544 23378.0944 0.0000 0.0000 44452.9202 -222415.1440 161.7075 -266868.0642 -222059.6370 161.7075 -2659.9605 -2384.7568 921491.4634 -2659.9605 -2384.7568
ENERGY: 453 21399.8727 20641.1310 5722.2878 173.1350 -338392.7942 23354.5908 0.0000 0.0000 44683.7038 -222418.0730 162.5470 -267101.7769 -222043.5372 162.5470 -2048.3338 -2342.4668 921491.4634 -2048.3338 -2342.4668
ENERGY: 454 20248.3384 20654.1373 5720.2217 172.3637 -337567.1423 23320.6903 0.0000 0.0000 45008.1469 -222443.2442 163.7273 -267451.3910 -222041.8391 163.7273 -1453.4579 -2293.1450 921491.4634 -1453.4579 -2293.1450
ENERGY: 455 19486.7910 20584.7119 5718.4844 172.5169 -336790.6461 23290.4026 0.0000 0.0000 45086.5790 -222451.1603 164.0126 -267537.7393 -222040.8570 164.0126 -1151.8825 -2255.8571 921491.4634 -1151.8825 -2255.8571
ENERGY: 456 19493.3723 20440.6799 5717.7555 173.4248 -336350.1085 23274.9634 0.0000 0.0000 44811.4727 -222438.4398 163.0118 -267249.9125 -222055.3489 163.0118 -1305.5006 -2245.5824 921491.4634 -1305.5006 -2245.5824
ENERGY: 457 20047.4929 20251.9434 5718.5580 174.9241 -336395.8172 23277.8278 0.0000 0.0000 44521.8705 -222403.2005 161.9583 -266925.0710 -222049.4135 161.9583 -1906.4166 -2263.5013 921491.4634 -1906.4166 -2263.5013
ENERGY: 458 20585.8434 20019.2722 5720.7060 176.6081 -336835.0964 23294.7177 0.0000 0.0000 44632.7888 -222405.1602 162.3618 -267037.9489 -222051.2825 162.3618 -2684.6988 -2301.0427 921491.4634 -2684.6988 -2301.0427
ENERGY: 459 20903.4945 19784.9688 5724.0021 178.1985 -337468.1646 23318.6988 0.0000 0.0000 45113.9365 -222444.8655 164.1121 -267558.8020 -222053.1414 164.1121 -3350.5831 -2341.5796 921491.4634 -3350.5831 -2341.5796
TIMING: 460 CPU: 216.019, 0.458522/step Wall: 216.019, 0.458522/step, 0.00509469 hours remaining, 3224.218750 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 460 21262.6137 19597.9061 5728.0971 179.4910 -338014.3767 23341.8006 0.0000 0.0000 45423.8563 -222480.6118 165.2395 -267904.4681 -222064.6838 165.2395 -3669.8201 -2365.2412 921491.4634 -3669.8201 -2365.2412
ENERGY: 461 21862.8761 19507.1073 5732.5752 180.4333 -338251.6216 23355.3941 0.0000 0.0000 45154.6135 -222458.6221 164.2601 -267613.2356 -222058.0509 164.2601 -3556.1665 -2361.1799 921491.4634 -3556.1665 -2361.1799
ENERGY: 462 22264.2255 19487.8106 5736.4822 180.9531 -337988.7170 23351.1092 0.0000 0.0000 44559.9288 -222408.2076 162.0968 -266968.1365 -222056.7216 162.0968 -2954.8199 -2323.4250 921491.4634 -2954.8199 -2323.4250
ENERGY: 463 21821.1791 19513.9012 5738.9361 181.1160 -337284.1030 23326.9484 0.0000 0.0000 44313.4567 -222388.5654 161.2002 -266702.0221 -222054.6244 161.2002 -2012.4423 -2264.0778 921491.4634 -2012.4423 -2264.0778
ENERGY: 464 20535.2461 19559.9270 5739.2518 181.0096 -336389.3844 23291.1949 0.0000 0.0000 44654.0263 -222428.7287 162.4391 -267082.7550 -222058.5732 162.4391 -1050.9226 -2205.5268 921491.4634 -1050.9226 -2205.5268
ENERGY: 465 19322.7828 19631.8853 5737.2898 180.7155 -335701.1539 23259.7399 0.0000 0.0000 45094.5684 -222474.1722 164.0416 -267568.7406 -222052.9390 164.0416 -512.3346 -2174.4007 921491.4634 -512.3346 -2174.4007
ENERGY: 466 19088.4510 19708.3581 5733.2107 180.2808 -335443.7732 23245.0612 0.0000 0.0000 45020.7905 -222467.6209 163.7733 -267488.4114 -222052.9788 163.7733 -630.3314 -2182.6709 921491.4634 -630.3314 -2182.6709
ENERGY: 467 19841.8069 19783.1743 5727.6703 179.7757 -335721.0959 23249.4539 0.0000 0.0000 44523.6662 -222415.5485 161.9649 -266939.2148 -222054.3497 161.9649 -1393.6029 -2232.5923 921491.4634 -1393.6029 -2232.5923
ENERGY: 468 20761.8481 19845.4944 5721.5089 179.2778 -336451.5677 23265.8135 0.0000 0.0000 44291.6583 -222385.9667 161.1209 -266677.6250 -222056.3595 161.1209 -2508.6713 -2314.1339 921491.4634 -2508.6713 -2314.1339
ENERGY: 469 21236.3015 19910.2023 5715.6824 178.8504 -337458.3214 23284.3972 0.0000 0.0000 44720.3201 -222412.5676 162.6802 -267132.8877 -222046.0754 162.6802 -3596.7405 -2405.7971 921491.4634 -3596.7405 -2405.7971
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 470 21411.1730 19972.8936 5710.9491 178.5947 -338383.2522 23297.0683 0.0000 0.0000 45346.4574 -222466.1160 164.9579 -267812.5735 -222047.6092 164.9579 -4259.6994 -2477.6830 921491.4634 -4259.6994 -2477.6830
ENERGY: 471 21732.8676 20054.6837 5707.9626 178.5890 -338913.2469 23297.5097 0.0000 0.0000 45471.3368 -222470.2974 165.4122 -267941.6343 -222047.5363 165.4122 -4290.5681 -2504.3174 921491.4634 -4290.5681 -2504.3174
ENERGY: 472 22081.2361 20161.5553 5707.0091 178.9047 -338870.6784 23279.4504 0.0000 0.0000 45028.5298 -222433.9931 163.8014 -267462.5230 -222059.5060 163.8014 -3659.7358 -2479.9182 921491.4634 -3659.7358 -2479.9182
ENERGY: 473 21866.1363 20289.3427 5707.9842 179.6165 -338307.7210 23240.7377 0.0000 0.0000 44634.5175 -222389.3861 162.3681 -267023.9036 -222043.8542 162.3681 -2556.3614 -2408.1655 921491.4634 -2556.3614 -2408.1655
ENERGY: 474 20842.9706 20372.0987 5710.2160 180.7466 -337438.4572 23189.2362 0.0000 0.0000 44733.2307 -222409.9584 162.7272 -267143.1891 -222041.2622 162.7272 -1295.5522 -2316.2725 921491.4634 -1295.5522 -2316.2725
ENERGY: 475 19674.2083 20371.7674 5712.9876 182.2512 -336604.2333 23142.3832 0.0000 0.0000 45070.2138 -222450.4218 163.9531 -267520.6357 -222039.4532 163.9531 -344.6447 -2232.2123 921491.4634 -344.6447 -2232.2123
ENERGY: 476 19235.7863 20282.0274 5715.7683 184.0125 -336100.0920 23115.8481 0.0000 0.0000 45106.0632 -222460.5861 164.0835 -267566.6493 -222053.6137 164.0835 -92.4046 -2183.0649 921491.4634 -92.4046 -2183.0649
ENERGY: 477 19704.7251 20145.9813 5718.4976 185.9230 -336101.8804 23114.2954 0.0000 0.0000 44812.3206 -222420.1374 163.0149 -267232.4580 -222044.8410 163.0149 -667.4942 -2171.8224 921491.4634 -667.4942 -2171.8224
ENERGY: 478 20493.4776 19974.7638 5721.0254 187.7262 -336537.4049 23131.2475 0.0000 0.0000 44627.0330 -222402.1314 162.3409 -267029.1643 -222047.4106 162.3409 -1807.1600 -2198.7951 921491.4634 -1807.1600 -2198.7951
ENERGY: 479 21125.3057 19793.3955 5723.3295 189.2099 -337215.5848 23156.6787 0.0000 0.0000 44802.1574 -222425.5082 162.9779 -267227.6656 -222050.5459 162.9779 -3089.8510 -2246.7912 921491.4634 -3089.8510 -2246.7912
TIMING: 480 CPU: 225.186, 0.45836/step Wall: 225.186, 0.45836/step, 0.00254644 hours remaining, 3224.218750 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 480 21624.0325 19623.1963 5725.3111 190.1901 -337854.6796 23181.5133 0.0000 0.0000 45051.6811 -222458.7553 163.8856 -267510.4363 -222064.6212 163.8856 -4077.7322 -2291.4888 921491.4634 -4077.7322 -2291.4888
ENERGY: 481 22092.4851 19510.0431 5727.0952 190.6351 -338199.2490 23196.7974 0.0000 0.0000 45041.3365 -222440.8566 163.8480 -267482.1931 -222052.5268 163.8480 -4466.2389 -2305.6729 921491.4634 -4466.2389 -2305.6729
ENERGY: 482 22186.3466 19466.6792 5728.4963 190.3598 -338044.5428 23192.7489 0.0000 0.0000 44865.8517 -222414.0603 163.2096 -267279.9120 -222051.4115 163.2096 -4059.3093 -2278.0611 921491.4634 -4059.3093 -2278.0611
ENERGY: 483 21553.1414 19511.5743 5729.5660 189.3226 -337426.2196 23165.8755 0.0000 0.0000 44861.8965 -222414.8432 163.1952 -267276.7397 -222048.7675 163.1952 -2964.1718 -2216.4112 921491.4634 -2964.1718 -2216.4112
ENERGY: 484 20460.8929 19631.1937 5730.2465 187.5455 -336590.8894 23126.1365 0.0000 0.0000 45003.6026 -222451.2718 163.7107 -267454.8744 -222059.8743 163.7107 -1565.2422 -2143.1846 921491.4634 -1565.2422 -2143.1846
ENERGY: 485 19688.7724 19800.2990 5730.5256 185.2458 -335902.5875 23092.8483 0.0000 0.0000 44955.5719 -222449.3246 163.5360 -267404.8965 -222045.9606 163.5360 -422.1567 -2086.8733 921491.4634 -422.1567 -2086.8733
ENERGY: 486 19602.5429 19954.8175 5729.7197 182.4662 -335612.3575 23080.3819 0.0000 0.0000 44645.9110 -222416.5182 162.4096 -267062.4292 -222044.6761 162.4096 87.3182 -2070.0979 921491.4634 87.3182 -2070.0979
ENERGY: 487 19881.0926 20072.0212 5727.4347 179.4360 -335846.4486 23091.0555 0.0000 0.0000 44503.3487 -222392.0600 161.8910 -266895.4087 -222045.2407 161.8910 -192.2345 -2106.8838 921491.4634 -192.2345 -2106.8838
ENERGY: 488 20125.2097 20156.1360 5723.5441 176.4338 -336552.5454 23118.8626 0.0000 0.0000 44827.0550 -222425.3042 163.0685 -267252.3592 -222057.1940 163.0685 -1145.7531 -2194.6677 921491.4634 -1145.7531 -2194.6677
ENERGY: 489 20526.8869 20236.4608 5718.5748 173.8639 -337540.4654 23156.7318 0.0000 0.0000 45266.0997 -222461.8474 164.6656 -267727.9472 -222045.6087 164.6656 -2511.2402 -2316.7064 921491.4634 -2511.2402 -2316.7064
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 490 21410.7486 20292.9020 5712.8912 171.8438 -338458.1358 23196.4884 0.0000 0.0000 45213.5623 -222459.6995 164.4745 -267673.2618 -222048.2209 164.4745 -3823.4035 -2437.4152 921491.4634 -3823.4035 -2437.4152
ENERGY: 491 22430.4636 20312.1360 5707.3795 170.5404 -338984.5791 23226.0943 0.0000 0.0000 44733.0084 -222404.9570 162.7264 -267137.9654 -222049.4639 162.7264 -4629.6930 -2524.6212 921491.4634 -4629.6930 -2524.6212
ENERGY: 492 22612.9544 20289.6811 5702.9944 170.0208 -338937.5814 23232.7210 0.0000 0.0000 44542.1947 -222387.0151 162.0323 -266929.2098 -222060.3861 162.0323 -4606.8521 -2557.4728 921491.4634 -4606.8521 -2557.4728
ENERGY: 493 21558.2187 20260.7375 5700.7779 170.3200 -338358.0634 23214.0540 0.0000 0.0000 45033.8226 -222420.1327 163.8207 -267453.9553 -222046.5901 163.8207 -3796.3817 -2540.0995 921491.4634 -3796.3817 -2540.0995
ENERGY: 494 20068.3368 20225.0263 5700.9806 171.2193 -337454.3838 23183.0798 0.0000 0.0000 45622.2471 -222483.4940 165.9612 -268105.7411 -222044.0868 165.9612 -2500.8992 -2482.1068 921491.4634 -2500.8992 -2482.1068
ENERGY: 495 19383.2466 20186.8304 5703.5926 172.5416 -336566.9891 23159.4626 0.0000 0.0000 45484.1227 -222477.1926 165.4587 -267961.3153 -222041.5564 165.4587 -1249.6838 -2407.3056 921491.4634 -1249.6838 -2407.3056
ENERGY: 496 19722.4836 20130.6476 5708.0350 174.0933 -335998.7158 23154.2636 0.0000 0.0000 44699.5269 -222409.6659 162.6046 -267109.1928 -222049.0670 162.6046 -478.8998 -2343.4750 921491.4634 -478.8998 -2343.4750
ENERGY: 497 20212.6668 20059.9179 5713.4613 175.7242 -335952.5044 23166.3544 0.0000 0.0000 44261.0288 -222363.3510 161.0095 -266624.3798 -222042.7500 161.0095 -421.0233 -2316.7928 921491.4634 -421.0233 -2316.7928
ENERGY: 498 20182.0164 19957.1218 5718.5596 177.2604 -336366.4934 23189.3583 0.0000 0.0000 44728.2536 -222413.9233 162.7091 -267142.1768 -222044.5219 162.7091 -993.4680 -2331.6473 921491.4634 -993.4680 -2331.6473
ENERGY: 499 20158.0677 19847.7310 5722.4089 178.6361 -337058.4824 23219.2401 0.0000 0.0000 45439.2646 -222493.1338 165.2956 -267932.3985 -222047.2062 165.2956 -2020.8688 -2376.3391 921491.4634 -2020.8688 -2376.3391
Info: Benchmark time: 4 CPUs 0.458007 s/step 5.30101 days/ns 3224.22 MB memory
TIMING: 500 CPU: 234.277, 0.454538/step Wall: 234.277, 0.454538/step, 0 hours remaining, 3224.218750 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 500 20974.8935 19756.6584 5724.4523 179.8271 -337741.4193 23251.1005 0.0000 0.0000 45359.0782 -222495.4093 165.0039 -267854.4874 -222061.0911 165.0039 -3197.5169 -2425.4144 921491.4634 -3197.5169 -2425.4144
WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 500
WRITING COORDINATES TO OUTPUT FILE AT STEP 500
The last position output (seq=-2) takes 0.002 seconds, 3228.672 MB of memory in use
WRITING VELOCITIES TO OUTPUT FILE AT STEP 500
The last velocity output (seq=-2) takes 0.002 seconds, 3228.672 MB of memory in use
====================================================
WallClock: 241.115799 CPUTime: 241.115799 Memory: 3228.671875 MB
[Partition 0][Node 0] End of program
Application 88655009 resources: utime ~948s, stime ~18s, Rss ~126476, inblocks ~67012, outblocks ~72238
Displaying status file:
verified
[SSH] completed
[SSH] exit-status: 0
[workspace] $ /bin/sh -xe /tmp/jenkins8265722811205322162.sh
+ scp BW_REMOTE_4:/scratch/system/bwjenkins/tests/namd/2.10/cle5.2_gnu5.1.0/cputime /var/lib/jenkins/jobs/NAMD-h2ologin4/workspace
+ scp BW_REMOTE_4:/scratch/system/bwjenkins/tests/namd/2.10/cle5.2_gnu5.1.0/memory /var/lib/jenkins/jobs/NAMD-h2ologin4/workspace
+ scp BW_REMOTE_4:/scratch/system/bwjenkins/tests/namd/2.10/cle5.2_gnu5.1.0/wallclock /var/lib/jenkins/jobs/NAMD-h2ologin4/workspace
Recording plot data
Saving plot series data from: /var/lib/jenkins/jobs/NAMD-h2ologin4/workspace/wallclock
Saving plot series data from: /var/lib/jenkins/jobs/NAMD-h2ologin4/workspace/cputime
Saving plot series data from: /var/lib/jenkins/jobs/NAMD-h2ologin4/workspace/memory
Finished: SUCCESS
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