Skipping 717 KB..
Full Log
ENERGY: 83 17463.4117 17611.3784 5761.4800 185.4557 -334548.5450 23165.5264 0.0000 0.0000 47631.4997 -222729.7930 173.2703 -270361.2927 -222380.7997 173.2703 -2245.6202 -2209.9239 921491.4634 -2245.6202 -2209.9239
ENERGY: 84 15692.0181 17521.7594 5761.2958 180.7102 -333070.6345 23043.3534 0.0000 0.0000 48072.9174 -222798.5801 174.8761 -270871.4975 -222420.9191 174.8761 -1264.6407 -2119.1646 921491.4634 -1264.6407 -2119.1646
ENERGY: 85 19034.4748 18377.7083 5761.3316 176.5397 -332350.3364 22972.2187 0.0000 0.0000 43641.9417 -222386.1216 158.7574 -266028.0632 -222396.4596 158.7574 -1101.4911 -2031.8233 921491.4634 -1101.4911 -2031.8233
ENERGY: 86 22361.2995 19720.3242 5758.5583 173.6091 -332514.8437 22921.5213 0.0000 0.0000 39480.2343 -222099.2972 143.6182 -261579.5315 -222396.4727 143.6182 -1408.4307 -1992.0456 921491.4634 -1408.4307 -1992.0456
ENERGY: 87 21898.5873 20858.8153 5750.7775 172.4431 -333299.4427 22859.7331 0.0000 0.0000 39513.3018 -222245.7846 143.7385 -261759.0864 -222398.3221 143.7385 -1739.2134 -2002.6067 921491.4634 -1739.2134 -2002.6067
ENERGY: 88 19807.2124 21236.1263 5737.2297 173.3188 -334313.4193 22793.0785 0.0000 0.0000 42007.3339 -222559.1197 152.8111 -264566.4536 -222408.9126 152.8111 -2036.3957 -2043.8954 921491.4634 -2036.3957 -2043.8954
ENERGY: 89 20138.2921 20745.5547 5719.3133 176.3160 -335202.8320 22743.6988 0.0000 0.0000 43113.7498 -222565.9073 156.8360 -265679.6571 -222389.0011 156.8360 -2409.8246 -2071.1686 921491.4634 -2409.8246 -2071.1686
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 90 22711.6047 19691.0677 5699.8921 181.1111 -335712.1130 22705.2746 0.0000 0.0000 42377.6759 -222345.4868 154.1583 -264723.1627 -222389.2091 154.1583 -2670.9832 -2080.5817 921491.4634 -2670.9832 -2080.5817
ENERGY: 91 23737.5989 18627.1145 5683.0577 187.2277 -335678.4156 22643.5819 0.0000 0.0000 42539.3830 -222260.4519 154.7466 -264799.8349 -222388.3578 154.7466 -2499.0954 -2078.8098 921491.4634 -2499.0954 -2078.8098
ENERGY: 92 21523.8222 18060.4537 5672.6738 194.0387 -335129.0786 22543.7115 0.0000 0.0000 44665.3078 -222469.0709 162.4801 -267134.3787 -222389.6059 162.4801 -1910.9684 -2078.9076 921491.4634 -1910.9684 -2078.9076
ENERGY: 93 18788.3599 18281.5995 5671.3717 200.9119 -334319.2925 22433.7892 0.0000 0.0000 46311.8833 -222631.3771 168.4699 -268943.2604 -222367.8861 168.4699 -1385.1719 -2068.2565 921491.4634 -1385.1719 -2068.2565
ENERGY: 94 18530.9328 19242.9915 5679.4418 207.1113 -333693.3062 22351.2077 0.0000 0.0000 45144.9171 -222536.7040 164.2248 -267681.6211 -222367.0865 164.2248 -1347.2600 -2063.4575 921491.4634 -1347.2600 -2063.4575
ENERGY: 95 20040.4585 20654.3436 5695.3527 212.0382 -333603.6977 22302.2586 0.0000 0.0000 42387.6998 -222311.5463 154.1948 -264699.2461 -222367.4634 154.1948 -1793.7082 -2083.6407 921491.4634 -1793.7082 -2083.6407
ENERGY: 96 20584.1063 22050.3788 5716.0483 215.1945 -334091.8989 22265.7317 0.0000 0.0000 40970.7077 -222289.7316 149.0402 -263260.4392 -222356.3660 149.0402 -2389.6989 -2142.8255 921491.4634 -2389.6989 -2142.8255
ENERGY: 97 19809.1308 22949.2011 5737.7476 216.2279 -334886.9638 22225.8322 0.0000 0.0000 41505.2398 -222443.5844 150.9847 -263948.8242 -222346.5814 150.9847 -2891.9373 -2214.1665 921491.4634 -2891.9373 -2214.1665
ENERGY: 98 19979.7555 22958.8353 5756.3117 214.8681 -335616.8429 22188.2114 0.0000 0.0000 41993.4227 -222525.4381 152.7605 -264518.8608 -222347.6397 152.7605 -3206.5489 -2272.3420 921491.4634 -3206.5489 -2272.3420
ENERGY: 99 22029.8951 22024.0795 5768.5777 211.0972 -336009.8228 22159.4701 0.0000 0.0000 41425.1769 -222391.5262 150.6934 -263816.7032 -222348.0704 150.6934 -3235.8097 -2296.7687 921491.4634 -3235.8097 -2296.7687
LDB: ============= START OF LOAD BALANCING ============== 54.1869
LDB: Largest compute 200 load 0.431052 is 1.2% of average load 36.789721
LDB: Average compute 0.051542 is 0.1% of average load 36.789721
LDB: Partitioning computes with target load 3.678972
LDB: Increased migratable compute count from 2736 to 2736
LDB: Largest unpartitionable compute is 0.056150
LDB: ============== END OF LOAD BALANCING =============== 54.1891
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 54.19
Info: Initial time: 4 CPUs 0.473328 s/step 5.47834 days/ns 3221.54 MB memory
TIMING: 100 CPU: 48.3073, 0.472508/step Wall: 48.3073, 0.472508/step, 0.0525009 hours remaining, 3221.542969 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: 100 23587.3020 20475.3729 5773.0376 205.1509 -335896.4622 22125.7987 0.0000 0.0000 41455.8051 -222273.9950 150.8048 -263729.8001 -222326.1725 150.8048 -2788.3920 -2294.3880 921491.4634 -2788.3920 -2294.3880
ENERGY: 101 22287.3000 18933.8502 5770.3900 197.5201 -335238.2412 22065.3980 0.0000 0.0000 43590.2956 -222393.4874 158.5695 -265983.7830 -222319.4706 158.5695 -1880.2674 -2262.6846 921491.4634 -1880.2674 -2262.6846
ENERGY: 102 19420.3336 17951.6561 5762.8059 188.8891 -334088.2234 21980.7896 0.0000 0.0000 46153.7218 -222630.0273 167.8946 -268783.7491 -222317.3981 167.8946 -924.5796 -2215.2271 921491.4634 -924.5796 -2215.2271
ENERGY: 103 18429.6590 17794.2510 5753.5002 180.0834 -332765.4445 21898.9792 0.0000 0.0000 46061.5884 -222647.3833 167.5594 -268708.9717 -222315.0114 167.5594 -521.9324 -2162.1475 921491.4634 -521.9324 -2162.1475
ENERGY: 104 20135.5161 18313.1192 5745.4365 171.9705 -331716.6191 21838.6802 0.0000 0.0000 43114.8219 -222397.0747 156.8399 -265511.8966 -222300.0341 156.8399 -904.7452 -2132.5694 921491.4634 -904.7452 -2132.5694
ENERGY: 105 21674.8146 19112.5119 5740.5773 165.3638 -331353.5903 21791.8563 0.0000 0.0000 40663.3132 -222205.1532 147.9220 -262868.4664 -222297.2861 147.9220 -1781.0302 -2140.0925 921491.4634 -1781.0302 -2140.0925
ENERGY: 106 20688.3525 19760.1603 5739.0355 160.9482 -331684.6910 21743.4748 0.0000 0.0000 41270.8908 -222321.8288 150.1322 -263592.7197 -222299.8102 150.1322 -2687.8654 -2192.8737 921491.4634 -2687.8654 -2192.8737
ENERGY: 107 18828.1850 20041.3660 5739.7936 159.1631 -332486.5659 21693.8616 0.0000 0.0000 43452.4231 -222571.7734 158.0680 -266024.1965 -222302.3923 158.0680 -3435.4054 -2264.9714 921491.4634 -3435.4054 -2264.9714
ENERGY: 108 19374.7526 19955.6335 5740.9974 160.1493 -333435.9262 21654.4583 0.0000 0.0000 43952.1728 -222597.7624 159.8859 -266549.9352 -222305.0563 159.8859 -3989.5483 -2325.7046 921491.4634 -3989.5483 -2325.7046
ENERGY: 109 22394.0520 19651.8555 5740.7059 163.7566 -334323.6676 21623.9120 0.0000 0.0000 42380.9038 -222368.4818 154.1701 -264749.3856 -222289.2481 154.1701 -4162.2877 -2354.5142 921491.4634 -4162.2877 -2354.5142
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 110 24310.7312 19315.3191 5736.8740 169.5643 -334907.1599 21583.6717 0.0000 0.0000 41568.0398 -222222.9598 151.2131 -263790.9996 -222288.3776 151.2131 -3608.1963 -2356.1915 921491.4634 -3608.1963 -2356.1915
ENERGY: 111 22660.5937 19186.3867 5728.6091 176.9885 -335028.8260 21518.8536 0.0000 0.0000 43385.4034 -222371.9909 157.8242 -265757.3943 -222286.8995 157.8242 -2331.3778 -2338.2312 921491.4634 -2331.3778 -2338.2312
ENERGY: 112 19381.8201 19463.5169 5716.4074 185.3624 -334677.6374 21440.9489 0.0000 0.0000 45860.8185 -222628.7632 166.8291 -268489.5817 -222302.4567 166.8291 -894.2294 -2309.1964 921491.4634 -894.2294 -2309.1964
ENERGY: 113 18216.1582 20180.8083 5702.4491 194.0323 -334046.4825 21376.2232 0.0000 0.0000 45761.5816 -222615.2298 166.4681 -268376.8114 -222273.7399 166.4681 -55.6426 -2273.8625 921491.4634 -55.6426 -2273.8625
ENERGY: 114 19843.9972 21062.4094 5689.3793 202.2945 -333472.4288 21337.7637 0.0000 0.0000 42964.6872 -222371.8975 156.2937 -265336.5847 -222272.2451 156.2937 -128.5964 -2261.6571 921491.4634 -128.5964 -2261.6571
ENERGY: 115 21448.4484 21679.6562 5680.2429 209.5308 -333239.9678 21316.4507 0.0000 0.0000 40710.1058 -222195.5330 148.0922 -262905.6388 -222272.7005 148.0922 -905.3247 -2296.5621 921491.4634 -905.3247 -2296.5621
ENERGY: 116 20838.2582 21694.4196 5677.2615 215.2237 -333429.0367 21301.4964 0.0000 0.0000 41385.0932 -222317.2842 150.5476 -263702.3774 -222276.5256 150.5476 -2000.5239 -2380.1423 921491.4634 -2000.5239 -2380.1423
ENERGY: 117 19309.7302 21105.1712 5681.4214 219.0426 -333858.2253 21295.0741 0.0000 0.0000 43733.0003 -222514.7854 159.0886 -266247.7857 -222254.7024 159.0886 -3196.9892 -2479.5443 921491.4634 -3196.9892 -2479.5443
ENERGY: 118 19488.7484 20180.1711 5691.5867 220.7069 -334305.8416 21303.6951 0.0000 0.0000 44852.5145 -222568.4190 163.1611 -267420.9335 -222257.5957 163.1611 -4287.8517 -2560.8627 921491.4634 -4287.8517 -2560.8627
ENERGY: 119 21608.8169 19327.4369 5705.7183 220.1523 -334582.5766 21318.6506 0.0000 0.0000 43971.5398 -222430.2617 159.9564 -266401.8015 -222258.7219 159.9564 -4948.0951 -2603.4635 921491.4634 -4948.0951 -2603.4635
LDB: ============= START OF LOAD BALANCING ============== 63.6242
LDB: ============== END OF LOAD BALANCING =============== 63.6242
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 63.6247
TIMING: 120 CPU: 57.7389, 0.471577/step Wall: 57.7389, 0.471577/step, 0.0497775 hours remaining, 3221.746094 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: 120 23278.7482 18843.5009 5721.1112 217.5091 -334559.3219 21317.8986 0.0000 0.0000 42838.0030 -222342.5510 155.8329 -265180.5540 -222260.9693 155.8329 -4802.3838 -2609.8233 921491.4634 -4802.3838 -2609.8233
ENERGY: 121 22753.8287 18833.9840 5735.1155 213.1885 -334109.3886 21287.1663 0.0000 0.0000 42902.9082 -222383.1975 156.0690 -265286.1057 -222238.8455 156.0690 -3789.7330 -2573.0323 921491.4634 -3789.7330 -2573.0323
ENERGY: 122 20911.3205 19183.7911 5744.9150 207.6394 -333246.0910 21235.0875 0.0000 0.0000 43471.2678 -222492.0697 158.1365 -265963.3375 -222236.2047 158.1365 -2259.2351 -2503.9466 921491.4634 -2259.2351 -2503.9466
ENERGY: 123 19716.6567 19702.2261 5748.9495 201.5075 -332195.6665 21181.3172 0.0000 0.0000 43159.1486 -222485.8609 157.0011 -265645.0095 -222233.3015 157.0011 -827.7758 -2423.1751 921491.4634 -827.7758 -2423.1751
ENERGY: 124 19701.7330 20151.8502 5747.1965 195.4812 -331340.9823 21138.0467 0.0000 0.0000 42008.6529 -222398.0217 152.8159 -264406.6746 -222234.8508 152.8159 8.3515 -2371.2952 921491.4634 8.3515 -2371.2952
ENERGY: 125 19961.8490 20319.7042 5741.5018 190.2907 -331002.3873 21106.9630 0.0000 0.0000 41347.6159 -222334.4627 150.4113 -263682.0787 -222218.5351 150.4113 16.1239 -2370.5229 921491.4634 16.1239 -2370.5229
ENERGY: 126 19913.8781 20060.3740 5734.4100 186.3237 -331257.3385 21089.4917 0.0000 0.0000 41888.6055 -222384.2555 152.3792 -264272.8610 -222220.0403 152.3792 -757.3345 -2430.8872 921491.4634 -757.3345 -2430.8872
ENERGY: 127 20034.1247 19457.5519 5728.8730 183.8512 -331985.2678 21088.4979 0.0000 0.0000 43047.2720 -222445.0972 156.5941 -265492.3692 -222223.2517 156.5941 -2122.5053 -2533.3234 921491.4634 -2122.5053 -2533.3234
ENERGY: 128 20681.9267 18818.3078 5727.0308 182.9174 -332977.2826 21101.0436 0.0000 0.0000 44006.3125 -222459.7438 160.0829 -266466.0563 -222232.5707 160.0829 -3698.9565 -2655.1908 921491.4634 -3698.9565 -2655.1908
ENERGY: 129 21368.2884 18554.7976 5729.8505 183.4688 -333997.8249 21115.0500 0.0000 0.0000 44607.0894 -222439.2802 162.2683 -267046.3696 -222215.2566 162.2683 -4993.9820 -2763.9222 921491.4634 -4993.9820 -2763.9222
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 -334776.0136 21118.0422 0.0000 0.0000 44811.1497 -222472.9667 163.0106 -267284.1165 -222216.5365 163.0106 -5536.0555 -2842.3154 921491.4634 -5536.0555 -2842.3154
ENERGY: 131 21530.9957 19804.6628 5745.0872 187.0957 -335083.2644 21105.7069 0.0000 0.0000 44221.5103 -222488.2059 160.8657 -266709.7162 -222215.1805 160.8657 -5164.7864 -2872.9597 921491.4634 -5164.7864 -2872.9597
ENERGY: 132 21696.5185 20951.9797 5753.4447 189.2233 -334841.7368 21081.3851 0.0000 0.0000 42732.1267 -222437.0589 155.4477 -265169.1856 -222222.8145 155.4477 -4015.6411 -2856.5553 921491.4634 -4015.6411 -2856.5553
ENERGY: 133 21569.7011 21939.4305 5759.4053 191.1377 -334187.7139 21049.8505 0.0000 0.0000 41346.5716 -222331.6171 150.4075 -263678.1887 -222209.0242 150.4075 -2436.6194 -2806.2333 921491.4634 -2436.6194 -2806.2333
ENERGY: 134 20380.1719 22407.7421 5761.0449 192.4922 -333420.8525 21018.0949 0.0000 0.0000 41320.1610 -222341.1454 150.3114 -263661.3065 -222206.0447 150.3114 -846.9781 -2759.4267 921491.4634 -846.9781 -2759.4267
ENERGY: 135 18735.1492 22221.9400 5757.7067 193.2251 -332860.3440 20999.0422 0.0000 0.0000 42497.1278 -222456.1530 154.5929 -264953.2807 -222204.4869 154.5929 191.9083 -2745.1432 921491.4634 191.9083 -2745.1432
ENERGY: 136 18381.4539 21453.0791 5750.0867 193.4037 -332655.7487 21006.3294 0.0000 0.0000 43348.3541 -222523.0417 157.6894 -265871.3958 -222211.0693 157.6894 198.1851 -2776.3543 921491.4634 198.1851 -2776.3543
ENERGY: 137 19975.5715 20347.8313 5740.3098 193.2572 -332832.5917 21040.1066 0.0000 0.0000 43092.4470 -222443.0683 156.7585 -265535.5153 -222209.8937 156.7585 -927.2502 -2841.0685 921491.4634 -927.2502 -2841.0685
ENERGY: 138 21874.8523 19195.4802 5730.8549 192.8766 -333203.4342 21083.5324 0.0000 0.0000 42784.9640 -222340.8739 155.6399 -265125.8379 -222213.1815 155.6399 -2704.7055 -2927.3525 921491.4634 -2704.7055 -2927.3525
ENERGY: 139 22116.0295 18330.1125 5724.2506 192.4679 -333575.3362 21115.6332 0.0000 0.0000 43705.6790 -222391.1635 158.9892 -266096.8425 -222217.3488 158.9892 -4443.4108 -3015.1529 921491.4634 -4443.4108 -3015.1529
TIMING: 140 CPU: 67.1645, 0.471281/step Wall: 67.1645, 0.471281/step, 0.0471281 hours remaining, 3221.964844 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 20992.5977 17997.1578 5722.1741 192.2140 -333726.9444 21127.4060 0.0000 0.0000 45144.2514 -222551.1435 164.2224 -267695.3948 -222224.0363 164.2224 -5617.7628 -3080.3639 921491.4634 -5617.7628 -3080.3639
ENERGY: 141 20605.2149 18251.9196 5725.3083 192.2642 -333525.1327 21120.3060 0.0000 0.0000 45039.8864 -222590.2333 163.8427 -267630.1197 -222215.3922 163.8427 -6017.5040 -3087.0007 921491.4634 -6017.5040 -3087.0007
ENERGY: 142 21702.7401 18860.4299 5732.9228 192.6003 -332879.0283 21093.2714 0.0000 0.0000 42868.0674 -222428.9965 155.9422 -265297.0638 -222213.3922 155.9422 -5532.0378 -3029.5548 921491.4634 -5532.0378 -3029.5548
ENERGY: 143 22457.6180 19468.7637 5743.5741 193.1827 -331957.5935 21040.0377 0.0000 0.0000 40797.9948 -222256.4225 148.4119 -263054.4173 -222209.6225 148.4119 -4179.8279 -2928.5088 921491.4634 -4179.8279 -2928.5088
ENERGY: 144 21007.3340 19787.0058 5755.2166 193.9151 -331097.8398 20965.2215 0.0000 0.0000 41087.3102 -222301.8366 149.4643 -263389.1469 -222194.0942 149.4643 -2265.2410 -2825.3505 921491.4634 -2265.2410 -2825.3505
ENERGY: 145 18390.7600 19760.7603 5765.7577 194.6436 -330692.1923 20892.9232 0.0000 0.0000 43191.0818 -222496.2657 157.1173 -265687.3475 -222180.9594 157.1173 -495.5030 -2742.5239 921491.4634 -495.5030 -2742.5239
ENERGY: 146 17494.3905 19517.0964 5773.0763 195.1974 -330883.4474 20850.7304 0.0000 0.0000 44468.0626 -222584.8938 161.7626 -267052.9564 -222180.0854 161.7626 380.5831 -2698.3696 921491.4634 380.5831 -2698.3696
ENERGY: 147 19349.0814 19284.4052 5776.1299 195.3841 -331633.2790 20843.7952 0.0000 0.0000 43729.9297 -222454.5536 159.0775 -266184.4833 -222180.7857 159.0775 12.4495 -2697.6201 921491.4634 12.4495 -2697.6201
ENERGY: 148 21731.1607 19240.1451 5775.1361 195.0156 -332748.3456 20852.0477 0.0000 0.0000 42647.1434 -222307.6970 155.1386 -264954.8403 -222173.9040 155.1386 -1313.5161 -2742.2255 921491.4634 -1313.5161 -2742.2255
ENERGY: 149 22154.0980 19476.6231 5771.6403 193.9272 -333952.9652 20853.5363 0.0000 0.0000 43165.2620 -222337.8782 157.0234 -265503.1402 -222149.8010 157.0234 -2998.4811 -2814.2281 921491.4634 -2998.4811 -2814.2281
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 19956.3834 5767.3089 192.0924 -334899.3751 20845.5770 0.0000 0.0000 44606.5897 -222515.5243 162.2665 -267122.1140 -222153.2664 162.2665 -4472.9374 -2881.9211 921491.4634 -4472.9374 -2881.9211
ENERGY: 151 20656.1101 20586.9275 5763.7530 189.5631 -335303.4335 20835.7246 0.0000 0.0000 44710.6378 -222560.7174 162.6450 -267271.3552 -222155.1378 162.6450 -5407.8407 -2907.6331 921491.4634 -5407.8407 -2907.6331
ENERGY: 152 21757.0224 21203.4202 5761.8055 186.4838 -335072.1086 20820.7500 0.0000 0.0000 42914.6705 -222427.9562 156.1118 -265342.6267 -222175.0513 156.1118 -5552.0272 -2878.0876 921491.4634 -5552.0272 -2878.0876
ENERGY: 153 22396.4538 21618.6021 5761.5688 183.0547 -334307.6858 20787.1624 0.0000 0.0000 41296.2811 -222264.5629 150.2245 -263560.8441 -222152.0202 150.2245 -4765.4778 -2800.4121 921491.4634 -4765.4778 -2800.4121
ENERGY: 154 20952.1344 21640.3346 5761.9239 179.5647 -333344.9134 20735.3658 0.0000 0.0000 41746.1293 -222329.4606 151.8609 -264075.5899 -222148.7913 151.8609 -3178.1875 -2707.3606 921491.4634 -3178.1875 -2707.3606
ENERGY: 155 18734.5492 21249.5939 5761.4993 176.3183 -332564.0953 20691.4723 0.0000 0.0000 43448.4575 -222502.2049 158.0535 -265950.6624 -222145.9852 158.0535 -1408.3064 -2623.9032 921491.4634 -1408.3064 -2623.9032
ENERGY: 156 18312.4484 20599.9073 5758.8570 173.6449 -332218.9144 20684.3829 0.0000 0.0000 44137.5523 -222552.1217 160.5603 -266689.6739 -222166.8046 160.5603 -219.5095 -2571.5313 921491.4634 -219.5095 -2571.5313
ENERGY: 157 20043.0836 19943.2665 5753.0947 171.8900 -332363.0656 20715.7864 0.0000 0.0000 43325.6935 -222410.2508 157.6070 -265735.9443 -222155.5007 157.6070 -38.8543 -2554.7665 921491.4634 -38.8543 -2554.7665
ENERGY: 158 21695.0844 19425.3239 5743.5667 171.3409 -332829.8099 20761.5805 0.0000 0.0000 42713.6822 -222319.2313 155.3806 -265032.9135 -222157.3218 155.3806 -715.5935 -2586.7969 921491.4634 -715.5935 -2586.7969
ENERGY: 159 21695.6534 19084.6410 5730.9315 172.1899 -333376.4004 20800.7929 0.0000 0.0000 43483.6005 -222408.5911 158.1814 -265892.1916 -222160.0967 158.1814 -1882.1012 -2660.7875 921491.4634 -1882.1012 -2660.7875
TIMING: 160 CPU: 76.5802, 0.470783/step Wall: 76.5802, 0.470783/step, 0.0444629 hours remaining, 3222.175781 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: 160 21093.2843 18859.3047 5717.0749 174.4916 -333735.9155 20833.5471 0.0000 0.0000 44515.8596 -222542.3532 161.9365 -267058.2129 -222175.6786 161.9365 -3202.8705 -2752.7604 921491.4634 -3202.8705 -2752.7604
ENERGY: 161 21561.6003 18685.5961 5704.9782 178.2042 -333710.7598 20865.7132 0.0000 0.0000 44220.7113 -222493.9566 160.8628 -266714.6679 -222160.9738 160.8628 -4385.1103 -2823.4852 921491.4634 -4385.1103 -2823.4852
ENERGY: 162 22512.8126 18508.1494 5697.2826 183.0024 -333202.6498 20887.8856 0.0000 0.0000 43070.6067 -222342.9104 156.6790 -265413.5171 -222161.4906 156.6790 -5004.1555 -2859.8871 921491.4634 -5004.1555 -2859.8871
ENERGY: 163 21937.9852 18346.8658 5696.1509 188.4544 -332368.8225 20884.6195 0.0000 0.0000 43005.6962 -222309.0504 156.4429 -265314.7467 -222160.7801 156.4429 -4776.8221 -2868.7270 921491.4634 -4776.8221 -2868.7270
ENERGY: 164 19652.8066 18261.0401 5702.5307 194.0206 -331567.4471 20861.9109 0.0000 0.0000 44426.5345 -222468.6038 161.6115 -266895.1383 -222170.9033 161.6115 -3836.1733 -2870.4449 921491.4634 -3836.1733 -2870.4449
ENERGY: 165 18074.0952 18343.8151 5716.1638 199.2019 -331183.0466 20849.6742 0.0000 0.0000 45425.8564 -222574.2401 165.2468 -268000.0964 -222153.1698 165.2468 -2737.5186 -2867.1447 921491.4634 -2737.5186 -2867.1447
ENERGY: 166 18979.7069 18650.1654 5734.9735 203.3281 -331407.1001 20870.8939 0.0000 0.0000 44483.6889 -222484.3435 161.8194 -266968.0324 -222151.2327 161.8194 -1964.3635 -2870.3839 921491.4634 -1964.3635 -2870.3839
ENERGY: 167 21026.8305 19216.2867 5755.9248 205.8794 -332212.1859 20917.6388 0.0000 0.0000 42775.8062 -222313.8195 155.6066 -265089.6258 -222150.5298 155.6066 -1671.2497 -2889.5868 921491.4634 -1671.2497 -2889.5868
ENERGY: 168 21619.4179 19999.6889 5775.3367 206.4584 -333382.4924 20963.4338 0.0000 0.0000 42492.3351 -222325.8217 154.5754 -264818.1568 -222149.7707 154.5754 -1735.9903 -2933.5976 921491.4634 -1735.9903 -2933.5976
ENERGY: 169 20648.4663 20870.4068 5789.9166 204.9287 -334596.5068 20994.5722 0.0000 0.0000 43600.1910 -222488.0251 158.6055 -266088.2162 -222133.5315 158.6055 -2095.8775 -2988.7947 921491.4634 -2095.8775 -2988.7947
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 170 20485.0014 21574.3799 5797.0542 201.1981 -335480.2499 21017.8093 0.0000 0.0000 43834.2688 -222570.5382 159.4570 -266404.8070 -222135.2420 159.4570 -2696.1967 -3030.4960 921491.4634 -2696.1967 -3030.4960
ENERGY: 171 22225.3642 21884.1724 5796.1347 195.5169 -335757.0013 21036.7487 0.0000 0.0000 42205.8539 -222413.2104 153.5333 -264619.0644 -222135.5892 153.5333 -3373.1626 -3035.3578 921491.4634 -3373.1626 -3035.3578
ENERGY: 172 23612.5241 21689.2903 5788.4217 188.3823 -335345.7506 21036.2039 0.0000 0.0000 40787.7258 -222243.2025 148.3745 -263030.9283 -222132.3041 148.3745 -3754.4380 -3004.4812 921491.4634 -3754.4380 -3004.4812
ENERGY: 173 22089.5492 21081.4670 5776.7002 180.5475 -334414.6776 21003.0505 0.0000 0.0000 41986.3988 -222296.9646 152.7350 -264283.3633 -222121.1460 152.7350 -3608.5987 -2944.3814 921491.4634 -3608.5987 -2944.3814
ENERGY: 174 18699.8473 20250.6916 5763.7521 172.7179 -333314.9341 20954.5022 0.0000 0.0000 44924.4954 -222548.9277 163.4230 -267473.4231 -222120.6678 163.4230 -3086.0088 -2871.4631 921491.4634 -3086.0088 -2871.4631
ENERGY: 175 17219.9376 19455.5735 5752.1494 165.6559 -332464.6995 20928.3117 0.0000 0.0000 46291.0145 -222652.0569 168.3940 -268943.0713 -222120.1885 168.3940 -2676.4055 -2794.4451 921491.4634 -2676.4055 -2794.4451
ENERGY: 176 19195.1039 18891.7630 5743.5896 160.0071 -332124.2129 20943.2095 0.0000 0.0000 44722.5121 -222468.0278 162.6882 -267190.5399 -222127.3370 162.6882 -2658.3220 -2727.5044 921491.4634 -2658.3220 -2727.5044
ENERGY: 177 21863.3194 18664.1736 5738.9484 156.2659 -332371.2413 20981.6518 0.0000 0.0000 42714.2626 -222252.6196 155.3827 -264966.8822 -222125.5137 155.3827 -2870.6844 -2681.8089 921491.4634 -2870.6844 -2681.8089
ENERGY: 178 21917.7897 18733.9560 5737.6245 154.5770 -332975.2976 21015.2132 0.0000 0.0000 43101.1546 -222314.9825 156.7902 -265416.1371 -222126.1322 156.7902 -2936.2254 -2665.7682 921491.4634 -2936.2254 -2665.7682
ENERGY: 179 20058.5718 19018.0841 5738.2698 154.9022 -333648.1820 21038.3003 0.0000 0.0000 45070.9165 -222569.1373 163.9556 -267640.0537 -222127.1794 163.9556 -2805.2706 -2668.3444 921491.4634 -2805.2706 -2668.3444
TIMING: 180 CPU: 85.9814, 0.47006/step Wall: 85.9814, 0.47006/step, 0.0417831 hours remaining, 3222.175781 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: 180 19770.2943 19384.7965 5738.8341 156.9935 -334084.3525 21065.2916 0.0000 0.0000 45324.2214 -222643.9211 164.8771 -267968.1425 -222142.6344 164.8771 -2684.8629 -2671.3561 921491.4634 -2684.8629 -2671.3561
ENERGY: 181 22122.8095 19693.8084 5737.3498 160.4696 -334134.1969 21097.1422 0.0000 0.0000 42906.0429 -222416.5745 156.0804 -265322.6174 -222134.4681 156.0804 -2655.0379 -2656.7563 921491.4634 -2655.0379 -2656.7563
ENERGY: 182 23922.3457 19800.0773 5732.0748 164.8150 -333691.2985 21109.5294 0.0000 0.0000 40770.0180 -222192.4383 148.3101 -262962.4563 -222132.7634 148.3101 -2461.5987 -2635.7203 921491.4634 -2461.5987 -2635.7203
ENERGY: 183 22149.3487 19677.1535 5722.7616 169.5349 -332921.8739 21084.4911 0.0000 0.0000 41834.8235 -222283.7606 152.1836 -264118.5842 -222131.2589 152.1836 -1990.8048 -2626.5158 921491.4634 -1990.8048 -2626.5158
ENERGY: 184 18376.8757 19424.9916 5710.5469 174.1844 -332181.9081 21042.4479 0.0000 0.0000 44880.5528 -222572.3089 163.2631 -267452.8617 -222144.6141 163.2631 -1576.6177 -2645.2274 921491.4634 -1576.6177 -2645.2274
ENERGY: 185 16957.7745 19234.6873 5697.7241 178.4155 -331895.6961 21023.9443 0.0000 0.0000 46149.4988 -222653.6516 167.8792 -268803.1504 -222128.1654 167.8792 -1752.9884 -2679.2077 921491.4634 -1752.9884 -2679.2077
ENERGY: 186 19266.0406 19234.9570 5686.4352 181.9571 -332240.0935 21043.7459 0.0000 0.0000 44391.5887 -222435.3690 161.4844 -266826.9577 -222129.2886 161.4844 -2596.4732 -2731.4263 921491.4634 -2596.4732 -2731.4263
ENERGY: 187 22073.2966 19471.4302 5678.7398 184.6336 -333156.1124 21076.9265 0.0000 0.0000 42449.0057 -222222.0799 154.4178 -264671.0857 -222130.9078 154.4178 -3641.8535 -2802.0866 921491.4634 -3641.8535 -2802.0866
ENERGY: 188 22101.1828 19886.6772 5676.0120 186.3502 -334382.7609 21093.9044 0.0000 0.0000 43113.1617 -222325.4725 156.8338 -265438.6343 -222135.3907 156.8338 -4316.2653 -2887.0591 921491.4634 -4316.2653 -2887.0591
ENERGY: 189 20394.2461 20391.8600 5678.8863 187.1154 -335558.5038 21096.5840 0.0000 0.0000 45245.6389 -222564.1730 164.5912 -267809.8119 -222116.4322 164.5912 -4451.6369 -2950.0786 921491.4634 -4451.6369 -2950.0786
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 190 20342.0727 20848.4447 5686.3598 187.0164 -336318.7430 21106.5487 0.0000 0.0000 45533.2635 -222615.0373 165.6375 -268148.3008 -222116.1589 165.6375 -4141.9210 -2962.8209 921491.4634 -4141.9210 -2962.8209
ENERGY: 191 22534.8506 21157.2825 5696.5257 186.2614 -336419.5249 21124.8644 0.0000 0.0000 43330.7337 -222389.0066 157.6253 -265719.7403 -222114.1139 157.6253 -3471.5977 -2915.5481 921491.4634 -3471.5977 -2915.5481
ENERGY: 192 23768.4831 21244.3746 5706.8010 185.1520 -335814.4792 21125.1404 0.0000 0.0000 41560.2539 -222224.2741 151.1848 -263784.5281 -222108.6418 151.1848 -2412.4656 -2830.7902 921491.4634 -2412.4656 -2830.7902
ENERGY: 193 21710.8595 21097.1072 5714.9848 184.0570 -334711.3260 21092.9042 0.0000 0.0000 42578.8350 -222332.5783 154.8901 -264911.4133 -222093.8903 154.8901 -1181.4696 -2735.1546 921491.4634 -1181.4696 -2735.1546
ENERGY: 194 18383.3650 20711.5282 5719.3482 183.2863 -333492.4634 21054.1040 0.0000 0.0000 44867.8137 -222573.0180 163.2168 -267440.8317 -222092.1689 163.2168 -314.8317 -2651.4482 921491.4634 -314.8317 -2651.4482
ENERGY: 195 17581.7012 20169.9816 5719.7968 183.0839 -332603.8310 21048.2209 0.0000 0.0000 45307.7485 -222593.2980 164.8171 -267901.0465 -222091.6062 164.8171 -398.0878 -2592.7756 921491.4634 -398.0878 -2592.7756
ENERGY: 196 19755.8662 19594.9321 5717.4229 183.5644 -332319.6952 21082.8579 0.0000 0.0000 43603.6155 -222381.4362 158.6180 -265985.0518 -222096.3128 158.6180 -1480.5940 -2574.8092 921491.4634 -1480.5940 -2574.8092
ENERGY: 197 21700.3668 19122.7582 5714.1451 184.7200 -332668.2732 21129.4588 0.0000 0.0000 42574.3655 -222242.4588 154.8738 -264816.8244 -222086.7181 154.8738 -3040.7436 -2596.5494 921491.4634 -3040.7436 -2596.5494
ENERGY: 198 21224.0058 18800.3007 5711.3574 186.3640 -333385.4999 21161.1534 0.0000 0.0000 43911.2864 -222391.0322 159.7372 -266302.3186 -222090.4393 159.7372 -4381.6807 -2646.7680 921491.4634 -4381.6807 -2646.7680
ENERGY: 199 20113.4047 18634.4042 5710.3429 188.2374 -334151.8588 21182.1777 0.0000 0.0000 45722.9588 -222600.3331 166.3276 -268323.2919 -222093.2752 166.3276 -5152.2284 -2691.5412 921491.4634 -5152.2284 -2691.5412
LDB: ============= START OF LOAD BALANCING ============== 101.27
LDB: Largest compute 200 load 0.427477 is 1.2% of average load 36.609763
LDB: Average compute 0.051284 is 0.1% of average load 36.609763
LDB: TIME 101.272 LOAD: AVG 36.6098 MAX 37.6448 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3222.52 MB
LDB: TIME 101.274 LOAD: AVG 36.6098 MAX 37.5241 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 TorusLB MEM: 3222.52 MB
LDB: ============== END OF LOAD BALANCING =============== 101.276
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 101.279
Info: Initial time: 4 CPUs 0.470714 s/step 5.44807 days/ns 3223.66 MB memory
TIMING: 200 CPU: 95.3885, 0.470358/step Wall: 95.3885, 0.470358/step, 0.0391965 hours remaining, 3223.664062 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: 200 21073.6837 18595.6351 5711.8747 190.0258 -334670.2813 21209.9248 0.0000 0.0000 45319.1600 -222569.9772 164.8586 -267889.1372 -222114.5245 164.8586 -5241.8525 -2703.6813 921491.4634 -5241.8525 -2703.6813
ENERGY: 201 23380.1031 18674.3335 5716.2802 191.4189 -334751.7133 21239.1341 0.0000 0.0000 43222.4695 -222327.9742 157.2315 -265550.4437 -222100.1079 157.2315 -4546.2005 -2661.1901 921491.4634 -4546.2005 -2661.1901
ENERGY: 202 23622.8118 18850.8451 5722.5980 192.1474 -334305.3009 21243.2752 0.0000 0.0000 42432.5588 -222241.0647 154.3580 -264673.6235 -222096.8291 154.3580 -3005.0520 -2588.0014 921491.4634 -3005.0520 -2588.0014
ENERGY: 203 20743.8947 19130.0391 5729.2400 192.0764 -333501.9375 21215.8254 0.0000 0.0000 44059.6986 -222431.1634 160.2771 -266490.8620 -222093.6427 160.2771 -1046.8260 -2512.4435 921491.4634 -1046.8260 -2512.4435
ENERGY: 204 17862.6126 19486.9556 5734.1463 191.2124 -332722.2201 21188.8403 0.0000 0.0000 45629.4719 -222628.9809 165.9875 -268258.4528 -222116.7002 165.9875 452.9932 -2462.2929 921491.4634 452.9932 -2462.2929
ENERGY: 205 18189.0792 19868.9413 5735.7153 189.6741 -332398.2551 21197.9186 0.0000 0.0000 44690.7149 -222526.2117 162.5725 -267216.9265 -222099.8060 162.5725 731.8535 -2447.6353 921491.4634 731.8535 -2447.6353
ENERGY: 206 20668.8901 20170.9984 5732.9811 187.6404 -332716.3433 21241.8391 0.0000 0.0000 42439.0585 -222274.9356 154.3816 -264713.9941 -222100.3397 154.3816 -230.6567 -2488.2937 921491.4634 -230.6567 -2488.2937
ENERGY: 207 21693.8030 20338.2889 5726.5434 185.3060 -333603.9789 21289.9002 0.0000 0.0000 42143.6915 -222226.4459 153.3072 -264370.1374 -222103.0932 153.3072 -1896.3476 -2585.9682 921491.4634 -1896.3476 -2585.9682
ENERGY: 208 20293.2701 20371.8901 5718.1572 182.8654 -334789.2378 21322.2410 0.0000 0.0000 44428.6271 -222472.1868 161.6191 -266900.8139 -222122.6316 161.6191 -3669.0641 -2719.7952 921491.4634 -3669.0641 -2719.7952
ENERGY: 209 19428.8170 20325.0057 5710.3389 180.5135 -335910.2414 21349.5045 0.0000 0.0000 46273.6802 -222642.3817 168.3309 -268916.0619 -222106.7903 168.3309 -5197.7273 -2836.6306 921491.4634 -5197.7273 -2836.6306
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 210 21385.1735 20194.2567 5705.3139 178.4614 -336615.7771 21385.1097 0.0000 0.0000 45251.4335 -222516.0284 164.6123 -267767.4619 -222108.2018 164.6123 -6091.3662 -2896.2627 921491.4634 -6091.3662 -2896.2627
ENERGY: 211 24099.1929 19985.8631 5704.9373 176.9105 -336667.8932 21415.1478 0.0000 0.0000 43031.7286 -222254.1130 156.5376 -265285.8417 -222106.8543 156.5376 -5900.2978 -2885.1010 921491.4634 -5900.2978 -2885.1010
ENERGY: 212 23739.2711 19730.8222 5710.0295 176.0352 -336013.6230 21412.5984 0.0000 0.0000 42995.1640 -222249.7026 156.4046 -265244.8666 -222104.2319 156.4046 -4424.1004 -2820.3211 921491.4634 -4424.1004 -2820.3211
ENERGY: 213 20150.2162 19524.5249 5720.1722 175.9508 -334874.6447 21380.5553 0.0000 0.0000 45418.7806 -222504.4447 165.2210 -267923.2254 -222097.3835 165.2210 -2174.3119 -2725.0841 921491.4634 -2174.3119 -2725.0841
ENERGY: 214 17315.5531 19421.7449 5733.3059 176.6827 -333645.3940 21358.4486 0.0000 0.0000 46958.4703 -222681.1885 170.8220 -269639.6588 -222093.7407 170.8220 -143.6687 -2626.0578 921491.4634 -143.6687 -2626.0578
ENERGY: 215 18210.5056 19441.9745 5746.5772 178.1492 -332787.3325 21379.5597 0.0000 0.0000 45302.6746 -222527.8917 164.7987 -267830.5663 -222091.0447 164.7987 784.0014 -2554.0368 921491.4634 784.0014 -2554.0368
ENERGY: 216 20973.4716 19522.5064 5756.9571 180.1770 -332560.1063 21436.4837 0.0000 0.0000 42442.1788 -222248.3317 154.3930 -264690.5106 -222073.6155 154.3930 420.9902 -2541.5428 921491.4634 420.9902 -2541.5428
ENERGY: 217 21778.3865 19581.4822 5762.2416 182.5517 -333010.6758 21497.2706 0.0000 0.0000 41983.6751 -222225.0682 152.7251 -264208.7432 -222064.4464 152.7251 -882.1697 -2598.7243 921491.4634 -882.1697 -2598.7243
ENERGY: 218 20165.9155 19540.0893 5761.2415 184.9927 -333856.1147 21546.6562 0.0000 0.0000 44178.6835 -222478.5360 160.7099 -266657.2195 -222068.8154 160.7099 -2628.0650 -2703.9746 921491.4634 -2628.0650 -2703.9746
ENERGY: 219 19429.8639 19413.3933 5754.3577 187.2447 -334778.0709 21596.8809 0.0000 0.0000 45751.9296 -222644.4007 166.4329 -268396.3303 -222073.1719 166.4329 -4457.7330 -2810.5236 921491.4634 -4457.7330 -2810.5236
TIMING: 220 CPU: 104.803, 0.470709/step Wall: 104.803, 0.470709/step, 0.0366107 hours remaining, 3223.664062 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: 220 21580.9144 19260.1138 5743.1672 189.1021 -335473.8431 21655.3185 0.0000 0.0000 44539.5738 -222505.6533 162.0227 -267045.2271 -222092.6287 162.0227 -5898.3510 -2876.6576 921491.4634 -5898.3510 -2876.6576
ENERGY: 221 24234.7392 19146.8279 5730.1601 190.4777 -335718.7274 21699.4245 0.0000 0.0000 42467.0189 -222250.0791 154.4833 -264717.0980 -222077.7833 154.4833 -6342.7097 -2884.3551 921491.4634 -6342.7097 -2884.3551
ENERGY: 222 23735.1225 19085.7308 5717.7679 191.2894 -335388.9913 21700.3078 0.0000 0.0000 42702.0390 -222256.7341 155.3383 -264958.7731 -222075.6636 155.3383 -5368.7279 -2838.7015 921491.4634 -5368.7279 -2838.7015
ENERGY: 223 20286.4338 19110.8425 5708.3528 191.5579 -334633.3912 21665.5243 0.0000 0.0000 45168.7532 -222501.9267 164.3115 -267670.6799 -222072.2455 164.3115 -3322.8076 -2753.9474 921491.4634 -3322.8076 -2753.9474
ENERGY: 224 17721.9820 19276.3015 5703.4616 191.3517 -333831.1558 21637.4894 0.0000 0.0000 46650.8781 -222649.6915 169.7031 -269300.5697 -222098.2845 169.7031 -1151.0970 -2650.6854 921491.4634 -1151.0970 -2650.6854
ENERGY: 225 18451.5609 19639.7346 5703.5482 190.8347 -333424.4646 21647.4589 0.0000 0.0000 45301.5807 -222489.7467 164.7947 -267791.3273 -222079.9378 164.7947 226.2573 -2563.9719 921491.4634 226.2573 -2563.9719
ENERGY: 226 20569.7731 20147.6372 5707.2430 190.0457 -333606.5692 21686.9381 0.0000 0.0000 43034.1679 -222270.7641 156.5465 -265304.9321 -222078.6802 156.5465 530.9033 -2526.3323 921491.4634 530.9033 -2526.3323
ENERGY: 227 21011.1675 20670.4530 5712.3895 189.0770 -334317.7218 21728.2284 0.0000 0.0000 42721.7946 -222284.6117 155.4101 -265006.4064 -222080.2096 155.4101 -104.6488 -2553.6074 921491.4634 -104.6488 -2553.6074
ENERGY: 228 19866.2928 21035.8343 5716.6482 188.0081 -335312.4266 21761.2924 0.0000 0.0000 44242.5386 -222501.8123 160.9422 -266744.3509 -222102.7892 160.9422 -1440.0181 -2625.9674 921491.4634 -1440.0181 -2625.9674
ENERGY: 229 19874.0813 21137.5587 5718.5477 187.0043 -336264.4468 21796.8120 0.0000 0.0000 44976.5837 -222573.8590 163.6124 -267550.4427 -222086.0489 163.6124 -3234.4608 -2710.7216 921491.4634 -3234.4608 -2710.7216
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 230 21999.2456 20926.2538 5717.1889 185.9786 -336838.6567 21834.6451 0.0000 0.0000 43751.0553 -222424.2893 159.1543 -266175.3446 -222088.6908 159.1543 -4902.3780 -2766.0558 921491.4634 -4902.3780 -2766.0558
ENERGY: 231 23806.6619 20470.3274 5713.0793 184.9073 -336794.0755 21849.7234 0.0000 0.0000 42506.4016 -222262.9746 154.6266 -264769.3763 -222089.4821 154.6266 -5730.6843 -2773.7616 921491.4634 -5730.6843 -2773.7616
ENERGY: 232 22812.6532 19886.6603 5707.7133 183.7520 -336072.1018 21820.0136 0.0000 0.0000 43315.5695 -222345.7399 157.5701 -265661.3094 -222098.2752 157.5701 -5301.5938 -2731.4986 921491.4634 -5301.5938 -2731.4986
ENERGY: 233 20035.6406 19318.2045 5703.4910 182.6157 -334889.2834 21760.7377 0.0000 0.0000 45350.0990 -222538.4950 164.9712 -267888.5940 -222089.6819 164.9712 -3899.2118 -2646.7387 921491.4634 -3899.2118 -2646.7387
ENERGY: 234 18553.6067 18856.0078 5702.3325 181.3395 -333642.4876 21712.9299 0.0000 0.0000 46049.0875 -222587.1837 167.5139 -268636.2711 -222086.3327 167.5139 -2187.7194 -2534.9737 921491.4634 -2187.7194 -2534.9737
ENERGY: 235 19419.0965 18603.4163 5705.8180 179.9133 -332789.1752 21702.6096 0.0000 0.0000 44750.4960 -222427.8255 162.7900 -267178.3214 -222083.1201 162.7900 -820.1736 -2429.4349 921491.4634 -820.1736 -2429.4349
ENERGY: 236 20566.0776 18629.1003 5714.2865 178.3391 -332585.8846 21721.5012 0.0000 0.0000 43477.4015 -222299.1783 158.1588 -265776.5798 -222073.0115 158.1588 -108.6481 -2371.7043 921491.4634 -108.6481 -2371.7043
ENERGY: 237 20196.0056 18940.2033 5726.8243 176.7459 -333068.3183 21749.0157 0.0000 0.0000 43898.3781 -222381.1455 159.6902 -266279.5236 -222063.3601 159.6902 -172.1586 -2373.2011 921491.4634 -172.1586 -2373.2011
ENERGY: 238 19419.4412 19404.0886 5740.6977 175.0128 -333964.3149 21778.9043 0.0000 0.0000 44901.2437 -222544.9266 163.3384 -267446.1702 -222065.9773 163.3384 -987.6011 -2425.5309 921491.4634 -987.6011 -2425.5309
ENERGY: 239 20428.8616 19846.5441 5752.8836 173.1946 -334966.8374 21816.7509 0.0000 0.0000 44416.4633 -222532.1393 161.5749 -266948.6026 -222068.9821 161.5749 -2385.1779 -2499.0795 921491.4634 -2385.1779 -2499.0795
TIMING: 240 CPU: 114.21, 0.470351/step Wall: 114.21, 0.470351/step, 0.0339698 hours remaining, 3223.664062 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: 240 22861.0421 20119.9135 5760.6910 171.4213 -335766.3625 21854.4253 0.0000 0.0000 42641.4775 -222357.3918 155.1180 -264998.8693 -222074.0951 155.1180 -3844.9084 -2568.3896 921491.4634 -3844.9084 -2568.3896
ENERGY: 241 23920.0054 20195.4872 5762.7124 169.9828 -336129.3251 21865.1032 0.0000 0.0000 41957.8935 -222258.1406 152.6313 -264216.0341 -222063.9157 152.6313 -4724.4492 -2616.3453 921491.4634 -4724.4492 -2616.3453
ENERGY: 242 22110.7718 20111.8207 5758.5348 169.0441 -335904.8195 21831.0568 0.0000 0.0000 43526.8720 -222396.7194 158.3388 -265923.5914 -222063.5735 158.3388 -4623.1689 -2633.0913 921491.4634 -4623.1689 -2633.0913
ENERGY: 243 19462.3622 19969.6443 5749.3614 168.8705 -335233.7067 21770.4748 0.0000 0.0000 45537.0690 -222575.9244 165.6513 -268112.9934 -222061.6673 165.6513 -3760.4506 -2614.6992 921491.4634 -3760.4506 -2614.6992
ENERGY: 244 18822.2466 19849.3932 5737.4544 169.6534 -334482.6007 21720.5676 0.0000 0.0000 45629.1663 -222554.1192 165.9864 -268183.2855 -222078.7769 165.9864 -2667.7299 -2573.2149 921491.4634 -2667.7299 -2573.2149
ENERGY: 245 20148.2369 19811.7597 5725.7785 171.4559 -334087.5943 21701.2470 0.0000 0.0000 44168.5249 -222360.5915 160.6730 -266529.1164 -222068.6364 160.6730 -1771.6901 -2533.5454 921491.4634 -1771.6901 -2533.5454
ENERGY: 246 20878.5480 19853.7023 5716.8932 174.1558 -334213.1203 21705.0850 0.0000 0.0000 43600.4183 -222284.3176 158.6063 -265884.7359 -222067.4294 158.6063 -1173.7928 -2523.3911 921491.4634 -1173.7928 -2523.3911
ENERGY: 247 19868.5286 19979.6439 5712.7400 177.5412 -334802.1839 21719.8454 0.0000 0.0000 44912.1913 -222431.6935 163.3782 -267343.8848 -222068.1392 163.3782 -982.9998 -2552.5930 921491.4634 -982.9998 -2552.5930
ENERGY: 248 19035.4924 20164.4296 5713.8450 181.3144 -335623.1351 21746.4311 0.0000 0.0000 46185.9362 -222595.6863 168.0117 -268781.6226 -222090.3125 168.0117 -1359.1245 -2608.3065 921491.4634 -1359.1245 -2608.3065
ENERGY: 249 20484.3305 20353.6194 5719.1623 185.0800 -336433.0066 21788.9034 0.0000 0.0000 45370.8152 -222531.0958 165.0466 -267901.9110 -222082.9710 165.0466 -2308.0285 -2671.2385 921491.4634 -2308.0285 -2671.2385
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 250 23155.2056 20422.5258 5726.1009 188.5682 -336907.4410 21832.9289 0.0000 0.0000 43252.1660 -222329.9456 157.3395 -265582.1116 -222084.2877 157.3395 -3365.2095 -2722.3879 921491.4634 -3365.2095 -2722.3879
ENERGY: 251 24002.1398 20302.5997 5731.6573 191.5295 -336816.8450 21849.8673 0.0000 0.0000 42475.2393 -222263.8119 154.5132 -264739.0513 -222084.8988 154.5132 -3958.0339 -2753.0723 921491.4634 -3958.0339 -2753.0723
ENERGY: 252 21994.9043 20013.1600 5733.2541 193.8023 -336093.2678 21826.9296 0.0000 0.0000 43905.3721 -222425.8453 159.7157 -266331.2175 -222091.3302 159.7157 -3843.4682 -2758.0338 921491.4634 -3843.4682 -2758.0338
ENERGY: 253 19499.8640 19667.1124 5729.5496 195.2411 -334977.1809 21784.0537 0.0000 0.0000 45520.0192 -222581.3409 165.5893 -268101.3602 -222082.7203 165.5893 -3300.1274 -2735.8131 921491.4634 -3300.1274 -2735.8131
ENERGY: 254 19073.0883 19348.2297 5720.5008 195.9622 -333839.8799 21752.6524 0.0000 0.0000 45220.9196 -222528.5269 164.5013 -267749.4465 -222080.4684 164.5013 -2707.1337 -2696.1700 921491.4634 -2707.1337 -2696.1700
ENERGY: 255 20324.2311 19109.4103 5707.6062 196.0620 -333099.9233 21746.1516 0.0000 0.0000 43667.4213 -222349.0408 158.8501 -266016.4621 -222078.3973 158.8501 -2282.5424 -2662.7814 921491.4634 -2282.5424 -2662.7814
ENERGY: 256 20899.4409 18950.9580 5693.4518 195.6570 -332975.5972 21757.6848 0.0000 0.0000 43181.1613 -222297.2435 157.0812 -265478.4048 -222071.2737 157.0812 -2042.2408 -2664.5198 921491.4634 -2042.2408 -2664.5198
ENERGY: 257 20029.5653 18878.1875 5681.1759 194.7976 -333481.0038 21780.2420 0.0000 0.0000 44488.5468 -222428.4888 161.8371 -266917.0356 -222060.1681 161.8371 -2035.5360 -2692.1442 921491.4634 -2035.5360 -2692.1442
ENERGY: 258 19453.5867 18882.0667 5673.2911 193.6684 -334373.1542 21817.5078 0.0000 0.0000 45796.2577 -222556.7759 166.5942 -268353.0336 -222062.0605 166.5942 -2331.2326 -2737.1919 921491.4634 -2331.2326 -2737.1919
ENERGY: 259 20717.7708 18984.1029 5671.3007 192.3773 -335369.5274 21871.0067 0.0000 0.0000 45431.1555 -222501.8136 165.2661 -267932.9691 -222063.7303 165.2661 -2890.3669 -2780.4961 921491.4634 -2890.3669 -2780.4961
TIMING: 260 CPU: 123.608, 0.469934/step Wall: 123.608, 0.469934/step, 0.0313289 hours remaining, 3223.968750 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: 260 22744.9542 19188.2461 5675.1875 191.0393 -336169.7726 21924.7894 0.0000 0.0000 44083.4306 -222362.1253 160.3634 -266445.5560 -222069.6810 160.3634 -3407.4792 -2810.9877 921491.4634 -3407.4792 -2810.9877
ENERGY: 261 23215.5573 19485.4654 5683.6413 189.7700 -336523.9797 21953.3903 0.0000 0.0000 43676.0235 -222320.1320 158.8814 -265996.1555 -222052.8233 158.8814 -3555.3694 -2822.8648 921491.4634 -3555.3694 -2822.8648
ENERGY: 262 21606.2725 19814.6775 5694.0656 188.7122 -336291.7857 21947.6075 0.0000 0.0000 44601.6347 -222438.8157 162.2485 -267040.4503 -222052.4320 162.2485 -3214.7561 -2810.4636 921491.4634 -3214.7561 -2810.4636
ENERGY: 263 19781.1231 20140.5620 5703.8103 187.9445 -335614.9711 21924.4741 0.0000 0.0000 45349.7771 -222527.2801 164.9700 -267877.0572 -222051.1544 164.9700 -2647.8116 -2773.3902 921491.4634 -2647.8116 -2773.3902
ENERGY: 264 19385.2262 20436.4303 5710.6950 187.5052 -334855.9511 21907.7773 0.0000 0.0000 44751.4784 -222476.8387 162.7936 -267228.3171 -222069.1981 162.7936 -2191.1927 -2723.5293 921491.4634 -2191.1927 -2723.5293
ENERGY: 265 19946.8416 20681.9924 5713.6241 187.4392 -334395.6632 21906.0164 0.0000 0.0000 43607.6375 -222352.1119 158.6326 -265959.7494 -222054.3370 158.6326 -2038.0573 -2683.6034 921491.4634 -2038.0573 -2683.6034
ENERGY: 266 20048.7899 20788.8699 5712.1327 187.6137 -334399.4576 21914.4806 0.0000 0.0000 43399.3798 -222348.1910 157.8750 -265747.5708 -222054.3633 157.8750 -2130.7240 -2664.5956 921491.4634 -2130.7240 -2664.5956
ENERGY: 267 19648.0905 20691.2678 5707.0583 187.8501 -334831.4855 21930.8375 0.0000 0.0000 44220.2169 -222446.1644 160.8610 -266666.3813 -222055.6583 160.8610 -2435.4233 -2662.6783 921491.4634 -2435.4233 -2662.6783
ENERGY: 268 19962.9160 20375.7516 5700.1930 187.9286 -335513.7449 21959.1258 0.0000 0.0000 44823.5377 -222504.2922 163.0557 -267327.8299 -222075.9872 163.0557 -2903.2123 -2658.6180 921491.4634 -2903.2123 -2658.6180
ENERGY: 269 21396.7812 19927.1703 5694.0390 187.7639 -336221.0661 21997.2161 0.0000 0.0000 44586.5100 -222431.5856 162.1935 -267018.0956 -222066.1971 162.1935 -3401.4127 -2647.2949 921491.4634 -3401.4127 -2647.2949
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 270 22620.1932 19450.9169 5690.3173 187.1618 -336650.6776 22028.8071 0.0000 0.0000 44308.0077 -222365.2735 161.1804 -266673.2812 -222067.0432 161.1804 -3583.3632 -2617.7582 921491.4634 -3583.3632 -2617.7582
ENERGY: 271 22345.5823 19078.8067 5690.0209 186.1610 -336571.7894 22035.2502 0.0000 0.0000 44829.4474 -222406.5209 163.0772 -267235.9683 -222066.8383 163.0772 -3261.2174 -2569.2622 921491.4634 -3261.2174 -2569.2622
ENERGY: 272 21021.5586 18896.0663 5692.8269 184.9335 -335921.4617 22015.0581 0.0000 0.0000 45607.7077 -222503.3106 165.9083 -268111.0183 -222081.1568 165.9083 -2551.9684 -2501.8804 921491.4634 -2551.9684 -2501.8804
ENERGY: 273 20123.2139 18932.9083 5697.5118 183.8526 -334925.7015 21985.5297 0.0000 0.0000 45502.7161 -222499.9692 165.5264 -268002.6852 -222069.0455 165.5264 -1837.1976 -2434.6759 921491.4634 -1837.1976 -2434.6759
ENERGY: 274 20074.7418 19121.4865 5701.6806 183.0070 -333931.6259 21965.2978 0.0000 0.0000 44478.5176 -222406.8948 161.8006 -266885.4124 -222066.8025 161.8006 -1366.5214 -2384.6634 921491.4634 -1366.5214 -2384.6634
ENERGY: 275 20005.4318 19374.0683 5703.3424 182.5376 -333318.5604 21960.8300 0.0000 0.0000 43741.9683 -222350.3820 159.1213 -266092.3504 -222065.7688 159.1213 -1269.7931 -2374.8868 921491.4634 -1269.7931 -2374.8868
ENERGY: 276 19401.8502 19594.7509 5701.2547 182.4904 -333292.1281 21971.0411 0.0000 0.0000 44028.5271 -222412.2137 160.1637 -266440.7409 -222072.9392 160.1637 -1580.1299 -2417.6040 921491.4634 -1580.1299 -2417.6040
ENERGY: 277 19149.2972 19724.7161 5695.5210 182.9396 -333864.3451 21997.2388 0.0000 0.0000 44632.8111 -222481.8215 162.3619 -267114.6326 -222061.0985 162.3619 -2311.7543 -2498.0544 921491.4634 -2311.7543 -2498.0544
ENERGY: 278 20199.4576 19713.7759 5686.9122 183.6585 -334821.1000 22041.3360 0.0000 0.0000 44532.2539 -222463.7059 161.9961 -266995.9598 -222063.4128 161.9961 -3254.8154 -2593.7696 921491.4634 -3254.8154 -2593.7696
ENERGY: 279 21984.3648 19593.9430 5677.5176 184.5187 -335888.5796 22096.4200 0.0000 0.0000 43975.0880 -222376.7276 159.9693 -266351.8156 -222065.2021 159.9693 -4044.3210 -2682.8389 921491.4634 -4044.3210 -2682.8389
TIMING: 280 CPU: 132.989, 0.469012/step Wall: 132.989, 0.469012/step, 0.0286618 hours remaining, 3223.968750 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: 280 22859.3229 19458.4364 5670.0026 185.3899 -336752.6628 22145.1355 0.0000 0.0000 44066.7338 -222367.6416 160.3027 -266434.3755 -222073.4244 160.3027 -4286.3892 -2748.0546 921491.4634 -4286.3892 -2748.0546
ENERGY: 281 22172.5959 19445.1180 5667.0588 186.2206 -337154.6799 22172.1192 0.0000 0.0000 45063.2422 -222448.3250 163.9277 -267511.5673 -222064.8516 163.9277 -3881.2951 -2782.5901 921491.4634 -3881.2951 -2782.5901
ENERGY: 282 20943.7900 19615.5377 5669.9796 186.8360 -336942.5031 22176.7655 0.0000 0.0000 45823.3369 -222526.2575 166.6927 -268349.5944 -222063.3313 166.6927 -2992.3272 -2779.3668 921491.4634 -2992.3272 -2779.3668
ENERGY: 283 20432.1063 19966.6613 5678.8137 187.1634 -336251.9199 22171.0649 0.0000 0.0000 45328.8519 -222487.2584 164.8939 -267816.1103 -222060.8457 164.8939 -2008.7738 -2748.2306 921491.4634 -2008.7738 -2748.2306
ENERGY: 284 20506.4001 20401.8820 5692.0830 187.1346 -335412.6298 22166.2910 0.0000 0.0000 44071.4479 -222387.3911 160.3198 -266458.8390 -222061.5537 160.3198 -1267.2792 -2712.3901 921491.4634 -1267.2792 -2712.3901
ENERGY: 285 20203.3288 20789.9628 5707.3564 186.7145 -334827.1963 22167.0166 0.0000 0.0000 43418.2630 -222354.5542 157.9437 -265772.8172 -222053.5964 157.9437 -1010.8438 -2700.0819 921491.4634 -1010.8438 -2700.0819
ENERGY: 286 19396.6309 20966.5621 5721.5031 185.8229 -334658.1145 22176.6863 0.0000 0.0000 43785.6881 -222425.2209 159.2803 -266210.9090 -222054.0579 159.2803 -1306.7501 -2717.2846 921491.4634 -1306.7501 -2717.2846
ENERGY: 287 19176.1190 20856.7822 5731.9346 184.4714 -334918.1476 22200.2910 0.0000 0.0000 44282.9437 -222485.6056 161.0892 -266768.5493 -222055.7250 161.0892 -2148.9611 -2753.3344 921491.4634 -2148.9611 -2753.3344
ENERGY: 288 20263.2087 20475.2851 5736.9557 182.7335 -335468.3145 22237.9037 0.0000 0.0000 44116.9904 -222455.2373 160.4855 -266572.2278 -222066.9051 160.4855 -3310.5877 -2790.1553 921491.4634 -3310.5877 -2790.1553
ENERGY: 289 21886.4833 19928.6979 5736.1905 180.7560 -336126.9120 22279.0690 0.0000 0.0000 43733.4513 -222382.2639 159.0903 -266115.7153 -222062.2722 159.0903 -4368.9812 -2809.8749 921491.4634 -4368.9812 -2809.8749
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 290 22615.9843 19325.5267 5730.3279 178.6973 -336571.4573 22308.2174 0.0000 0.0000 44027.4236 -222385.2800 160.1597 -266412.7036 -222063.4682 160.1597 -4815.3285 -2796.0390 921491.4634 -4815.3285 -2796.0390
ENERGY: 291 22115.7703 18802.2911 5721.4122 176.7646 -336554.3558 22315.5630 0.0000 0.0000 44963.0866 -222459.4681 163.5634 -267422.5547 -222063.1772 163.5634 -4450.6673 -2738.1108 921491.4634 -4450.6673 -2738.1108
ENERGY: 292 21262.5912 18472.4018 5712.2431 175.1750 -335987.2701 22302.8784 0.0000 0.0000 45560.3453 -222501.6353 165.7360 -268061.9806 -222072.5159 165.7360 -3435.4157 -2639.3512 921491.4634 -3435.4157 -2639.3512
ENERGY: 293 20783.4664 18411.7344 5705.7251 174.1484 -335092.9707 22279.1181 0.0000 0.0000 45283.4159 -222455.3623 164.7286 -267738.7782 -222061.5452 164.7286 -2166.7338 -2517.2544 921491.4634 -2166.7338 -2517.2544
ENERGY: 294 20398.6130 18589.6438 5703.5791 173.8101 -334179.1787 22254.0799 0.0000 0.0000 44662.2337 -222397.2191 162.4689 -267059.4528 -222058.8849 162.4689 -1006.6044 -2405.5593 921491.4634 -1006.6044 -2405.5593
ENERGY: 295 19706.6743 18924.3584 5706.2255 174.2141 -333602.5015 22236.6568 0.0000 0.0000 44449.5912 -222404.7812 161.6954 -266854.3724 -222057.5859 161.6954 -311.5567 -2335.1538 921491.4634 -311.5567 -2335.1538
ENERGY: 296 19122.8991 19301.4533 5712.5929 175.3096 -333576.4724 22236.1188 0.0000 0.0000 44573.6029 -222454.4958 162.1465 -267028.0987 -222067.3937 162.1465 -347.2083 -2322.9740 921491.4634 -347.2083 -2322.9740
ENERGY: 297 19439.7489 19641.8017 5720.7182 176.9777 -334148.9750 22258.2524 0.0000 0.0000 44466.2678 -222445.2085 161.7561 -266911.4763 -222050.8186 161.7561 -1189.5386 -2359.0875 921491.4634 -1189.5386 -2359.0875
ENERGY: 298 20578.5045 19886.6664 5727.8935 178.9488 -335137.5235 22299.1409 0.0000 0.0000 44067.5344 -222398.8349 160.3056 -266466.3693 -222053.6274 160.3056 -2519.0812 -2427.9309 921491.4634 -2519.0812 -2427.9309
ENERGY: 299 21598.9655 20050.9659 5731.9440 180.9390 -336266.8200 22346.0656 0.0000 0.0000 43977.6322 -222380.3076 159.9785 -266357.9398 -222056.3727 159.9785 -3820.1263 -2506.2688 921491.4634 -3820.1263 -2506.2688
LDB: ============= START OF LOAD BALANCING ============== 148.272
LDB: Largest compute 200 load 0.521543 is 1.1% of average load 45.733992
LDB: Average compute 0.064064 is 0.1% of average load 45.733992
LDB: TIME 148.274 LOAD: AVG 45.734 MAX 46.9931 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3224.17 MB
LDB: TIME 148.274 LOAD: AVG 45.734 MAX 46.9931 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 RefineTorusLB MEM: 3224.17 MB
LDB: TIME 148.289 LOAD: AVG 45.734 MAX 46.2561 PROXIES: TOTAL 113 MAXPE 29 MAXPATCH 1 RefineTorusLB MEM: 3224.17 MB
LDB: ============== END OF LOAD BALANCING =============== 148.29
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 148.292
Info: Initial time: 4 CPUs 0.469674 s/step 5.43604 days/ns 3224.17 MB memory
TIMING: 300 CPU: 142.376, 0.469386/step Wall: 142.376, 0.469386/step, 0.026077 hours remaining, 3224.167969 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: 300 21869.9882 20174.1888 5731.6695 182.6816 -337209.9027 22385.4779 0.0000 0.0000 44423.7997 -222442.0971 161.6016 -266865.8968 -222076.5867 161.6016 -4600.9408 -2563.6019 921491.4634 -4600.9408 -2563.6019
ENERGY: 301 21754.7698 20299.7851 5727.3852 184.0330 -337665.0997 22409.6625 0.0000 0.0000 44817.7467 -222471.7173 163.0346 -267289.4640 -222059.2467 163.0346 -4657.8464 -2584.2293 921491.4634 -4657.8464 -2584.2293
ENERGY: 302 21723.0648 20395.7907 5720.2599 184.8676 -337483.0149 22416.9291 0.0000 0.0000 44599.2670 -222442.8359 162.2399 -267042.1029 -222057.3398 162.2399 -3958.8649 -2554.2736 921491.4634 -3958.8649 -2554.2736
ENERGY: 303 21512.5329 20430.0800 5712.5286 185.2198 -336784.9548 22409.2047 0.0000 0.0000 44154.6910 -222380.6978 160.6226 -266535.3887 -222054.2087 160.6226 -2717.2719 -2487.9821 921491.4634 -2717.2719 -2487.9821
ENERGY: 304 20579.5057 20379.6043 5706.6112 185.2163 -335895.7341 22392.3086 0.0000 0.0000 44259.5532 -222392.9348 161.0041 -266652.4880 -222063.7235 161.0041 -1310.8211 -2411.5371 921491.4634 -1310.8211 -2411.5371
ENERGY: 305 19294.2489 20267.1925 5704.5649 185.0761 -335184.3674 22377.9874 0.0000 0.0000 44903.5552 -222451.7424 163.3468 -267355.2976 -222049.0627 163.3468 -285.4666 -2359.8439 921491.4634 -285.4666 -2359.8439
ENERGY: 306 18813.6233 20091.4461 5706.8791 184.8700 -334861.4711 22380.1168 0.0000 0.0000 45195.6071 -222488.9286 164.4092 -267684.5357 -222048.9451 164.4092 -34.4475 -2342.9901 921491.4634 -34.4475 -2342.9901
ENERGY: 307 19699.8291 19880.2870 5712.8835 184.6555 -334994.2778 22404.6077 0.0000 0.0000 44676.1364 -222435.8787 162.5195 -267112.0151 -222050.4562 162.5195 -686.7124 -2362.0196 921491.4634 -686.7124 -2362.0196
ENERGY: 308 21066.5788 19666.1168 5720.7563 184.4262 -335495.7176 22443.3089 0.0000 0.0000 44039.4395 -222375.0909 160.2034 -266414.5305 -222060.2279 160.2034 -1960.6041 -2406.6006 921491.4634 -1960.6041 -2406.6006
ENERGY: 309 21696.0235 19507.1880 5728.2464 184.2113 -336171.4696 22480.8019 0.0000 0.0000 44190.3409 -222384.6576 160.7523 -266574.9986 -222050.0293 160.7523 -3383.0055 -2467.8899 921491.4634 -3383.0055 -2467.8899
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 310 21508.7275 19421.0241 5732.7586 183.9063 -336693.8610 22505.8455 0.0000 0.0000 44871.0068 -222470.5922 163.2284 -267341.5990 -222052.4937 163.2284 -4424.6315 -2515.2223 921491.4634 -4424.6315 -2515.2223
ENERGY: 311 21459.6724 19421.2610 5732.5580 183.4896 -336798.7866 22515.0558 0.0000 0.0000 44986.9608 -222499.7891 163.6502 -267486.7499 -222053.3067 163.6502 -4795.7696 -2523.0993 921491.4634 -4795.7696 -2523.0993
ENERGY: 312 21894.2739 19475.0870 5727.0397 182.9545 -336390.8679 22507.7147 0.0000 0.0000 44171.5549 -222432.2431 160.6840 -266603.7980 -222064.5093 160.6840 -4390.5737 -2479.7747 921491.4634 -4390.5737 -2479.7747
ENERGY: 313 21935.6985 19529.7473 5717.1322 182.3602 -335633.4777 22483.0128 0.0000 0.0000 43439.9889 -222345.5377 158.0227 -265785.5266 -222050.9854 158.0227 -3324.4416 -2406.1161 921491.4634 -3324.4416 -2406.1161
ENERGY: 314 20774.0373 19507.1857 5704.6248 181.6523 -334801.1006 22445.5163 0.0000 0.0000 43813.5137 -222374.5705 159.3815 -266188.0842 -222048.2691 159.3815 -1862.2383 -2326.9767 921491.4634 -1862.2383 -2326.9767
ENERGY: 315 19161.1203 19408.2596 5692.2116 180.8666 -334233.4702 22410.8356 0.0000 0.0000 44907.4429 -222472.7336 163.3609 -267380.1765 -222046.1397 163.3609 -549.3942 -2270.2361 921491.4634 -549.3942 -2270.2361
ENERGY: 316 18669.4292 19303.6207 5682.5271 180.0732 -334172.3641 22398.3987 0.0000 0.0000 45428.4349 -222509.8804 165.2562 -267938.3152 -222062.0708 165.2562 64.5862 -2251.8060 921491.4634 64.5862 -2251.8060
ENERGY: 317 19739.5966 19309.4451 5677.5265 179.4130 -334705.9333 22416.0667 0.0000 0.0000 44959.2154 -222424.6700 163.5493 -267383.8854 -222046.6267 163.5493 -296.1488 -2282.4174 921491.4634 -296.1488 -2282.4174
ENERGY: 318 21109.3875 19471.3042 5677.4840 178.9393 -335675.6971 22454.1807 0.0000 0.0000 44425.4199 -222358.9815 161.6075 -266784.4014 -222048.7803 161.6075 -1378.4200 -2356.1402 921491.4634 -1378.4200 -2356.1402
ENERGY: 319 21567.4384 19787.0342 5681.4413 178.7485 -336801.6063 22496.5472 0.0000 0.0000 44691.1807 -222399.2160 162.5742 -267090.3967 -222051.9248 162.5742 -2725.8798 -2457.2026 921491.4634 -2725.8798 -2457.2026
TIMING: 320 CPU: 151.598, 0.461079/step Wall: 151.598, 0.461079/step, 0.0230539 hours remaining, 3224.167969 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: 320 21393.3836 20196.2689 5687.3971 178.9168 -337738.1155 22532.5473 0.0000 0.0000 45250.4875 -222499.1142 164.6088 -267749.6018 -222076.2069 164.6088 -3895.6023 -2553.5003 921491.4634 -3895.6023 -2553.5003
ENERGY: 321 21615.1674 20628.0217 5693.0806 179.5146 -338181.7099 22557.3344 0.0000 0.0000 45018.7805 -222489.8108 163.7660 -267508.5913 -222064.2786 163.7660 -4609.2361 -2621.5363 921491.4634 -4609.2361 -2621.5363
ENERGY: 322 22179.0070 20957.0455 5696.1855 180.4970 -337965.9625 22565.0701 0.0000 0.0000 43989.5239 -222398.6335 160.0218 -266388.1574 -222063.6574 160.0218 -4596.8831 -2640.5013 921491.4634 -4596.8831 -2640.5013
ENERGY: 323 21976.7006 21085.8078 5695.4506 181.8003 -337194.0741 22550.8101 0.0000 0.0000 43361.4903 -222342.0144 157.7372 -265703.5047 -222061.4463 157.7372 -3808.3607 -2616.6944 921491.4634 -3808.3607 -2616.6944
ENERGY: 324 20558.5069 20952.0212 5690.8582 183.3007 -336170.3971 22520.5739 0.0000 0.0000 43857.2501 -222407.8861 159.5406 -266265.1362 -222068.7480 159.5406 -2506.6900 -2573.6931 921491.4634 -2506.6900 -2573.6931
ENERGY: 325 19096.1752 20584.7376 5683.7433 184.8442 -335297.0509 22494.0542 0.0000 0.0000 44763.3956 -222490.1008 162.8369 -267253.4965 -222060.9510 162.8369 -1264.0244 -2529.6546 921491.4634 -1264.0244 -2529.6546
ENERGY: 326 18959.6360 20052.8004 5675.9627 186.2078 -334820.0101 22490.4167 0.0000 0.0000 44971.8225 -222483.1640 163.5951 -267454.9865 -222059.6107 163.5951 -572.2141 -2503.0558 921491.4634 -572.2141 -2503.0558
ENERGY: 327 20020.7820 19506.2795 5669.7116 187.2139 -334851.2528 22513.0144 0.0000 0.0000 44550.7427 -222403.5087 162.0634 -266954.2514 -222059.8758 162.0634 -657.4990 -2506.5014 921491.4634 -657.4990 -2506.5014
ENERGY: 328 20934.1979 19092.0094 5666.7484 187.7399 -335303.4710 22549.7451 0.0000 0.0000 44493.2356 -222379.7947 161.8542 -266873.0304 -222061.7258 161.8542 -1393.2037 -2547.3518 921491.4634 -1393.2037 -2547.3518
ENERGY: 329 21066.6665 18910.0880 5668.0553 187.7546 -335996.4127 22586.9564 0.0000 0.0000 45124.3165 -222452.5754 164.1499 -267576.8919 -222059.3366 164.1499 -2499.2290 -2610.9952 921491.4634 -2499.2290 -2610.9952
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 330 21142.6834 18933.5046 5673.1988 187.2569 -336566.3118 22617.7578 0.0000 0.0000 45495.0146 -222516.8956 165.4984 -268011.9103 -222062.1150 165.4984 -3602.9589 -2673.3212 921491.4634 -3602.9589 -2673.3212
ENERGY: 331 21864.6855 19091.0594 5680.9136 186.3262 -336735.1752 22637.2714 0.0000 0.0000 44806.2164 -222468.7028 162.9927 -267274.9192 -222063.3971 162.9927 -4373.7648 -2707.8811 921491.4634 -4373.7648 -2707.8811
ENERGY: 332 22513.8607 19292.8542 5689.3391 185.0893 -336383.5020 22636.4043 0.0000 0.0000 43697.6287 -222368.3258 158.9600 -266065.9544 -222061.8457 158.9600 -4514.5071 -2704.7030 921491.4634 -4514.5071 -2704.7030
ENERGY: 333 21854.9976 19482.7898 5696.6505 183.7309 -335681.4580 22608.9729 0.0000 0.0000 43501.2420 -222353.0744 158.2456 -265854.3164 -222052.0748 158.2456 -3943.3088 -2666.2162 921491.4634 -3943.3088 -2666.2162
ENERGY: 334 20023.4851 19603.2613 5701.0454 182.3864 -334880.5298 22564.8641 0.0000 0.0000 44357.3054 -222448.1821 161.3597 -266805.4875 -222049.6956 161.3597 -2855.3039 -2607.1877 921491.4634 -2855.3039 -2607.1877
ENERGY: 335 18726.9584 19647.0447 5701.6423 181.1976 -334325.9452 22528.7344 0.0000 0.0000 45026.6267 -222513.7411 163.7945 -267540.3678 -222047.5428 163.7945 -1753.1269 -2542.6964 921491.4634 -1753.1269 -2542.6964
ENERGY: 336 19127.9134 19639.0992 5698.6022 180.2744 -334271.7855 22519.6997 0.0000 0.0000 44649.6651 -222456.5314 162.4232 -267106.1965 -222055.6200 162.4232 -1093.5005 -2488.8702 921491.4634 -1093.5005 -2488.8702
ENERGY: 337 20420.1634 19649.7061 5693.3319 179.7347 -334824.3557 22536.4222 0.0000 0.0000 43995.5999 -222349.3975 160.0439 -266344.9974 -222040.1024 160.0439 -1064.7183 -2460.5859 921491.4634 -1064.7183 -2460.5859
ENERGY: 338 21007.5746 19722.4642 5687.5590 179.5437 -335808.8619 22564.1943 0.0000 0.0000 44285.9173 -222361.6087 161.1000 -266647.5260 -222041.5957 161.1000 -1500.9498 -2462.8576 921491.4634 -1500.9498 -2462.8576
ENERGY: 339 20742.6010 19892.4864 5683.2969 179.6501 -336924.5159 22593.0217 0.0000 0.0000 45359.3479 -222474.1118 165.0048 -267833.4597 -222043.8629 165.0048 -2199.9375 -2485.1215 921491.4634 -2199.9375 -2485.1215
TIMING: 340 CPU: 160.818, 0.460985/step Wall: 160.818, 0.460985/step, 0.0204882 hours remaining, 3224.167969 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: 340 20898.6068 20139.5372 5681.9995 179.9655 -337821.3678 22621.7135 0.0000 0.0000 45758.5730 -222540.9722 166.4571 -268299.5452 -222070.3950 166.4571 -2966.9708 -2503.9485 921491.4634 -2966.9708 -2503.9485
ENERGY: 341 22051.8627 20407.8962 5684.3134 180.4786 -338209.1663 22646.3198 0.0000 0.0000 44797.5821 -222440.7135 162.9613 -267238.2956 -222054.5345 162.9613 -3585.3814 -2498.5442 921491.4634 -3585.3814 -2498.5442
ENERGY: 342 22895.9215 20582.1010 5689.2420 181.0293 -337942.4473 22653.2570 0.0000 0.0000 43612.4991 -222328.3973 158.6503 -265940.8964 -222054.3599 158.6503 -3711.7547 -2460.9855 921491.4634 -3711.7547 -2460.9855
ENERGY: 343 21993.5597 20596.8905 5695.1198 181.5548 -337132.3417 22633.1272 0.0000 0.0000 43686.5577 -222345.5320 158.9197 -266032.0897 -222053.2446 158.9197 -3217.8264 -2399.3476 921491.4634 -3217.8264 -2399.3476
ENERGY: 344 19898.5081 20447.2066 5699.9573 182.0106 -336095.2676 22596.5927 0.0000 0.0000 44790.9366 -222480.0557 162.9371 -267270.9923 -222071.3575 162.9371 -2338.1161 -2329.7493 921491.4634 -2338.1161 -2329.7493
ENERGY: 345 18694.7359 20199.0882 5702.3270 182.4513 -335224.1274 22568.7535 0.0000 0.0000 45351.4662 -222525.3053 164.9762 -267876.7715 -222058.0552 164.9762 -1576.2390 -2261.7960 921491.4634 -1576.2390 -2261.7960
ENERGY: 346 19350.9889 19892.9543 5701.0894 182.7368 -334783.0720 22565.1335 0.0000 0.0000 44652.5020 -222437.6670 162.4335 -267090.1690 -222056.8253 162.4335 -1239.3022 -2211.7781 921491.4634 -1239.3022 -2211.7781
ENERGY: 347 20669.8295 19583.9412 5696.3949 182.8447 -334881.4383 22581.1980 0.0000 0.0000 43831.1327 -222336.0973 159.4456 -266167.2300 -222056.9471 159.4456 -1358.8145 -2194.9212 921491.4634 -1358.8145 -2194.9212
ENERGY: 348 21062.2471 19315.9906 5689.3479 182.7918 -335425.6667 22604.2199 0.0000 0.0000 44195.9874 -222375.0819 160.7729 -266571.0693 -222064.0947 160.7729 -1766.2766 -2218.9158 921491.4634 -1766.2766 -2218.9158
ENERGY: 349 20718.9515 19143.3234 5681.9007 182.6959 -336197.3780 22630.4373 0.0000 0.0000 45349.6292 -222490.4400 164.9695 -267840.0692 -222056.3109 164.9695 -2336.6407 -2270.6251 921491.4634 -2336.6407 -2270.6251
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 350 21009.3451 19066.8678 5675.7227 182.5405 -336836.8353 22661.9752 0.0000 0.0000 45710.0734 -222530.3106 166.2807 -268240.3840 -222058.0876 166.2807 -2896.5510 -2326.8869 921491.4634 -2896.5510 -2326.8869
ENERGY: 351 22235.3180 19085.8716 5672.3993 182.3761 -337072.3444 22693.2955 0.0000 0.0000 44770.4135 -222432.6704 162.8625 -267203.0839 -222058.6355 162.8625 -3254.0187 -2369.0508 921491.4634 -3254.0187 -2369.0508
ENERGY: 352 22912.9249 19180.1282 5672.7329 182.2243 -336794.7852 22708.6917 0.0000 0.0000 43795.3991 -222342.6840 159.3156 -266138.0832 -222059.3896 159.3156 -3190.0138 -2394.0291 921491.4634 -3190.0138 -2394.0291
ENERGY: 353 21825.9775 19344.0936 5676.6445 182.1014 -336147.6545 22699.4230 0.0000 0.0000 44043.1856 -222376.2289 160.2170 -266419.4145 -222047.6761 160.2170 -2709.1543 -2407.4664 921491.4634 -2709.1543 -2407.4664
ENERGY: 354 19814.0381 19544.5090 5682.7360 181.9868 -335375.1817 22676.8663 0.0000 0.0000 44983.0758 -222491.9697 163.6361 -267475.0455 -222046.2241 163.6361 -2040.9899 -2415.4742 921491.4634 -2040.9899 -2415.4742
ENERGY: 355 18879.8417 19773.7507 5689.2466 181.9196 -334823.9950 22664.4417 0.0000 0.0000 45120.2679 -222514.5269 164.1351 -267634.7948 -222044.8380 164.1351 -1600.3170 -2424.6828 921491.4634 -1600.3170 -2424.6828
ENERGY: 356 19622.4370 20015.8108 5694.4280 181.9402 -334758.7686 22674.4075 0.0000 0.0000 44153.0885 -222416.6565 160.6168 -266569.7450 -222053.0962 160.6168 -1622.0264 -2446.8267 921491.4634 -1622.0264 -2446.8267
ENERGY: 357 20687.2712 20255.1055 5697.1707 182.0215 -335288.0640 22700.2944 0.0000 0.0000 43438.0176 -222328.1830 158.0156 -265766.2007 -222042.2330 158.0156 -2061.3608 -2486.6664 921491.4634 -2061.3608 -2486.6664
ENERGY: 358 20785.4067 20424.8429 5696.9833 182.1295 -336225.9474 22730.2414 0.0000 0.0000 44019.5821 -222386.7616 160.1311 -266406.3436 -222043.9945 160.1311 -2636.8582 -2541.3594 921491.4634 -2636.8582 -2541.3594
ENERGY: 359 20493.6442 20484.4985 5694.4424 182.1894 -337270.5924 22762.0663 0.0000 0.0000 45152.8977 -222500.8539 164.2538 -267653.7517 -222046.1001 164.2538 -3161.2178 -2593.4282 921491.4634 -3161.2178 -2593.4282
TIMING: 360 CPU: 170.025, 0.46037/step Wall: 170.025, 0.46037/step, 0.0179033 hours remaining, 3224.167969 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: 360 21112.5812 20418.0334 5690.9152 182.1442 -338077.5504 22797.1672 0.0000 0.0000 45362.4569 -222514.2523 165.0162 -267876.7092 -222065.3876 165.0162 -3505.9504 -2622.8573 921491.4634 -3505.9504 -2622.8573
ENERGY: 361 22462.8275 20259.6925 5688.3191 181.9496 -338397.1522 22827.2216 0.0000 0.0000 44580.8523 -222396.2897 162.1729 -266977.1419 -222052.4540 162.1729 -3542.5443 -2618.5020 921491.4634 -3542.5443 -2618.5020
ENERGY: 362 22808.6002 20031.2789 5688.3204 181.6678 -338079.7610 22835.7521 0.0000 0.0000 44200.9555 -222333.1861 160.7909 -266534.1416 -222051.2756 160.7909 -3087.0697 -2583.1906 921491.4634 -3087.0697 -2583.1906
ENERGY: 363 21303.6021 19794.1187 5692.1162 181.3427 -337235.0088 22818.0646 0.0000 0.0000 45033.6630 -222412.1014 163.8201 -267445.7644 -222049.5299 163.8201 -2242.6820 -2529.7065 921491.4634 -2242.6820 -2529.7065
ENERGY: 364 19323.8976 19612.6014 5699.8913 181.0103 -336175.1994 22790.5187 0.0000 0.0000 46034.3492 -222532.9309 167.4603 -268567.2801 -222068.5914 167.4603 -1420.0426 -2476.3757 921491.4634 -1420.0426 -2476.3757
ENERGY: 365 18830.5840 19548.3421 5710.7558 180.6857 -335316.0965 22775.7824 0.0000 0.0000 45760.0891 -222509.8573 166.4626 -268269.9464 -222057.4398 166.4626 -1100.2607 -2433.4823 921491.4634 -1100.2607 -2433.4823
ENERGY: 366 19854.2638 19578.5650 5722.5902 180.3919 -334923.1924 22780.3496 0.0000 0.0000 44422.2474 -222384.7845 161.5959 -266807.0319 -222057.2773 161.5959 -1392.6926 -2417.6863 921491.4634 -1392.6926 -2417.6863
ENERGY: 367 20741.0596 19662.8837 5732.9484 180.1165 -335098.3153 22794.3488 0.0000 0.0000 43662.6187 -222324.3396 158.8326 -265986.9584 -222058.3709 158.8326 -2104.1274 -2437.9269 921491.4634 -2104.1274 -2437.9269
ENERGY: 368 20561.5938 19748.2122 5739.6691 179.8275 -335728.0874 22808.6645 0.0000 0.0000 44272.8410 -222417.2793 161.0524 -266690.1203 -222068.2913 161.0524 -2928.4888 -2487.3072 921491.4634 -2928.4888 -2487.3072
ENERGY: 369 20346.9679 19812.6207 5741.6370 179.5048 -336580.3309 22825.3352 0.0000 0.0000 45155.6312 -222518.6341 164.2638 -267674.2653 -222061.1002 164.2638 -3666.9893 -2542.4576 921491.4634 -3666.9893 -2542.4576
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 370 21302.3706 19815.7283 5738.6028 179.1429 -337296.0555 22846.3042 0.0000 0.0000 44920.4949 -222493.4117 163.4084 -267413.9066 -222062.2626 163.4084 -4081.4438 -2576.8192 921491.4634 -4081.4438 -2576.8192
ENERGY: 371 22799.2772 19758.4807 5731.5881 178.8004 -337606.4371 22861.3503 0.0000 0.0000 43904.8969 -222372.0434 159.7139 -266276.9403 -222061.9339 159.7139 -3956.1483 -2578.2820 921491.4634 -3956.1483 -2578.2820
ENERGY: 372 22964.3598 19665.2849 5722.4284 178.5955 -337391.7867 22854.0829 0.0000 0.0000 43672.6563 -222334.3790 158.8691 -266007.0353 -222060.3193 158.8691 -3189.3384 -2552.6175 921491.4634 -3189.3384 -2552.6175
ENERGY: 373 21253.1599 19603.3415 5713.4759 178.7080 -336784.3110 22822.4872 0.0000 0.0000 44782.9958 -222430.1426 162.9082 -267213.1384 -222050.3112 162.9082 -2037.0652 -2511.6658 921491.4634 -2037.0652 -2511.6658
ENERGY: 374 19285.9367 19613.0719 5706.5680 179.1985 -336019.1229 22785.5039 0.0000 0.0000 45912.3287 -222536.5153 167.0164 -268448.8440 -222048.2688 167.0164 -983.4308 -2469.0312 921491.4634 -983.4308 -2469.0312
ENERGY: 375 18893.7028 19735.2393 5703.0316 180.0533 -335443.7680 22766.6824 0.0000 0.0000 45660.9728 -222504.0859 166.1021 -268165.0586 -222047.0941 166.1021 -539.4862 -2439.8663 921491.4634 -539.4862 -2439.8663
ENERGY: 376 19884.0272 19962.1763 5703.2010 181.1433 -335321.8624 22772.8691 0.0000 0.0000 44434.3283 -222384.1172 161.6399 -266818.4455 -222050.5526 161.6399 -874.6223 -2439.6905 921491.4634 -874.6223 -2439.6905
ENERGY: 377 20646.4608 20251.1592 5706.5521 182.3248 -335763.5794 22794.3764 0.0000 0.0000 43848.2761 -222334.4299 159.5080 -266182.7060 -222041.4010 159.5080 -1819.5859 -2472.4988 921491.4634 -1819.5859 -2472.4988
ENERGY: 378 20473.8100 20495.6593 5711.4639 183.2952 -336584.2272 22821.5827 0.0000 0.0000 44474.7543 -222423.6618 161.7869 -266898.4161 -222044.3964 161.7869 -2972.9874 -2523.3501 921491.4634 -2972.9874 -2523.3501
ENERGY: 379 20419.4577 20623.8790 5716.2160 183.8420 -337495.6090 22854.5143 0.0000 0.0000 45185.6422 -222512.0579 164.3729 -267697.7001 -222047.0126 164.3729 -3997.4174 -2563.3075 921491.4634 -3997.4174 -2563.3075
TIMING: 380 CPU: 179.232, 0.460331/step Wall: 179.232, 0.460331/step, 0.0153444 hours remaining, 3224.167969 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: 380 21458.1131 20605.4119 5719.3306 183.8284 -338176.3450 22892.6520 0.0000 0.0000 44833.7911 -222483.2179 163.0930 -267317.0090 -222063.6477 163.0930 -4580.2704 -2564.2104 921491.4634 -4580.2704 -2564.2104
ENERGY: 381 22824.3127 20467.0310 5720.1164 183.2929 -338395.2410 22923.6560 0.0000 0.0000 43906.3015 -222370.5306 159.7191 -266276.8320 -222053.0344 159.7191 -4470.7199 -2514.6124 921491.4634 -4470.7199 -2514.6124
ENERGY: 382 22844.1905 20220.4987 5718.3197 182.2157 -338010.6533 22930.5464 0.0000 0.0000 43766.5307 -222348.3516 159.2106 -266114.8824 -222051.0360 159.2106 -3524.7153 -2418.5491 921491.4634 -3524.7153 -2418.5491
ENERGY: 383 21263.6995 19910.9248 5714.6670 180.7420 -337128.0228 22911.2836 0.0000 0.0000 44707.9451 -222438.7608 162.6352 -267146.7059 -222048.1877 162.6352 -2023.0807 -2294.0134 921491.4634 -2023.0807 -2294.0134
ENERGY: 384 19625.4115 19596.0357 5710.5349 179.0647 -336052.0490 22884.2525 0.0000 0.0000 45539.1838 -222517.5658 165.6590 -268056.7496 -222062.0925 165.6590 -569.2384 -2166.9362 921491.4634 -569.2384 -2166.9362
ENERGY: 385 19327.8182 19356.8916 5707.7751 177.4354 -335210.6404 22871.6135 0.0000 0.0000 45299.7176 -222469.3889 164.7879 -267769.1065 -222051.0993 164.7879 215.3510 -2064.3640 921491.4634 215.3510 -2064.3640
ENERGY: 386 19981.2273 19220.9469 5707.6637 175.9385 -334865.1819 22880.7949 0.0000 0.0000 44519.8591 -222378.7515 161.9510 -266898.6106 -222051.0437 161.9510 122.6666 -2011.2431 921491.4634 122.6666 -2011.2431
ENERGY: 387 20367.2860 19202.4848 5710.9354 174.6759 -335109.8727 22905.2736 0.0000 0.0000 44377.1820 -222372.0349 161.4320 -266749.2169 -222053.0050 161.4320 -738.9587 -2019.1692 921491.4634 -738.9587 -2019.1692
ENERGY: 388 20282.3987 19280.0170 5717.2934 173.7038 -335824.1518 22938.2893 0.0000 0.0000 44972.7765 -222459.6731 163.5986 -267432.4496 -222067.4817 163.5986 -2063.8556 -2076.2824 921491.4634 -2063.8556 -2076.2824
ENERGY: 389 20685.9713 19431.2566 5725.6291 173.0778 -336772.2802 22978.5912 0.0000 0.0000 45279.3797 -222498.3745 164.7139 -267777.7543 -222059.2965 164.7139 -3501.7341 -2158.1995 921491.4634 -3501.7341 -2158.1995
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 390 21929.5051 19598.7448 5733.9032 172.7580 -337596.2511 23021.3356 0.0000 0.0000 44698.9842 -222441.0202 162.6026 -267140.0043 -222061.4795 162.6026 -4540.4926 -2229.7777 921491.4634 -4540.4926 -2229.7777
ENERGY: 391 22937.3144 19764.3495 5740.3107 172.7562 -338017.7275 23051.7294 0.0000 0.0000 43987.0075 -222364.2597 160.0126 -266351.2673 -222061.6921 160.0126 -4746.5209 -2270.9351 921491.4634 -4746.5209 -2270.9351
ENERGY: 392 22488.0361 19924.0527 5743.6080 173.0775 -337898.4681 23055.0068 0.0000 0.0000 44125.3371 -222389.3500 160.5158 -266514.6870 -222067.3163 160.5158 -3965.0289 -2276.9603 921491.4634 -3965.0289 -2276.9603
ENERGY: 393 20924.3598 20087.8866 5743.5041 173.6901 -337346.1121 23032.5722 0.0000 0.0000 44913.3820 -222470.7173 163.3825 -267384.0994 -222058.1704 163.3825 -2525.7429 -2257.0110 921491.4634 -2525.7429 -2257.0110
ENERGY: 394 19713.0847 20210.4901 5740.1181 174.4904 -336587.4360 23002.1140 0.0000 0.0000 45247.1174 -222500.0214 164.5966 -267747.1388 -222054.8623 164.5966 -988.4120 -2227.7233 921491.4634 -988.4120 -2227.7233
ENERGY: 395 19644.4020 20265.5066 5734.3763 175.3161 -335972.1476 22982.1017 0.0000 0.0000 44739.8938 -222430.5510 162.7514 -267170.4448 -222052.2368 162.7514 57.9321 -2215.1747 921491.4634 57.9321 -2215.1747
ENERGY: 396 20000.9210 20248.4505 5727.6303 175.9620 -335765.9666 22978.8837 0.0000 0.0000 44270.3052 -222363.8139 161.0432 -266634.1191 -222050.8946 161.0432 285.8965 -2246.0848 921491.4634 285.8965 -2246.0848
ENERGY: 397 19906.7784 20200.7710 5721.4919 176.2273 -336102.8174 22990.0375 0.0000 0.0000 44712.8676 -222394.6438 162.6531 -267107.5114 -222042.6596 162.6531 -376.0861 -2327.2102 921491.4634 -376.0861 -2327.2102
ENERGY: 398 19692.8116 20133.3591 5716.9814 176.0456 -336812.3379 23014.0586 0.0000 0.0000 45592.7324 -222486.3493 165.8538 -268079.0817 -222045.7219 165.8538 -1710.2235 -2443.6964 921491.4634 -1710.2235 -2443.6964
ENERGY: 399 20395.5108 20061.2891 5714.6367 175.4775 -337634.0287 23050.4588 0.0000 0.0000 45731.2029 -222505.4528 166.3575 -268236.6558 -222049.1600 166.3575 -3349.4390 -2564.3619 921491.4634 -3349.4390 -2564.3619
LDB: ============= START OF LOAD BALANCING ============== 194.359
LDB: Largest compute 230 load 0.529533 is 1.2% of average load 45.628790
LDB: Average compute 0.063887 is 0.1% of average load 45.628790
LDB: TIME 194.36 LOAD: AVG 45.6288 MAX 46.0668 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3224.17 MB
LDB: TIME 194.361 LOAD: AVG 45.6288 MAX 46.0668 PROXIES: TOTAL 113 MAXPE 29 MAXPATCH 1 RefineTorusLB MEM: 3224.17 MB
LDB: TIME 194.361 LOAD: AVG 45.6288 MAX 46.0668 PROXIES: TOTAL 113 MAXPE 29 MAXPATCH 1 RefineTorusLB MEM: 3224.17 MB
LDB: ============== END OF LOAD BALANCING =============== 194.362
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 194.363
Info: Benchmark time: 4 CPUs 0.460606 s/step 5.33108 days/ns 3224.17 MB memory
TIMING: 400 CPU: 188.441, 0.460466/step Wall: 188.441, 0.460466/step, 0.0127907 hours remaining, 3224.167969 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: 400 21983.9557 19981.4882 5714.2278 174.7230 -338264.6732 23090.3531 0.0000 0.0000 44890.2685 -222429.6570 163.2985 -267319.9254 -222060.6830 163.2985 -4748.6078 -2656.9999 921491.4634 -4748.6078 -2656.9999
ENERGY: 401 23053.7074 19909.1479 5715.0562 174.0724 -338477.1030 23114.9571 0.0000 0.0000 44157.6679 -222352.4942 160.6335 -266510.1621 -222050.1989 160.6335 -5384.8816 -2700.1794 921491.4634 -5384.8816 -2700.1794
ENERGY: 402 22444.0482 19835.9111 5715.8942 173.8391 -338107.6295 23109.6383 0.0000 0.0000 44436.8097 -222391.4889 161.6489 -266828.2986 -222049.2225 161.6489 -4939.3796 -2681.7025 921491.4634 -4939.3796 -2681.7025
ENERGY: 403 20784.9697 19778.4831 5715.7218 174.2695 -337239.9793 23077.8407 0.0000 0.0000 45225.5961 -222483.0983 164.5183 -267708.6944 -222046.6853 164.5183 -3613.5979 -2605.7428 921491.4634 -3613.5979 -2605.7428
ENERGY: 404 19687.5955 19735.4032 5713.8114 175.5084 -336169.1150 23038.2906 0.0000 0.0000 45313.8391 -222504.6668 164.8393 -267818.5059 -222060.2370 164.8393 -1967.0747 -2494.0438 921491.4634 -1967.0747 -2494.0438
ENERGY: 405 19798.8802 19696.7728 5710.0281 177.6162 -335317.9356 23008.3954 0.0000 0.0000 44511.4433 -222414.7996 161.9204 -266926.2429 -222047.5588 161.9204 -627.4747 -2380.7861 921491.4634 -627.4747 -2380.7861
ENERGY: 406 20210.3504 19614.0445 5704.4964 180.4779 -334953.8245 22994.4770 0.0000 0.0000 43902.7662 -222347.2119 159.7062 -266249.9781 -222046.2402 159.7062 66.0355 -2300.4794 921491.4634 66.0355 -2300.4794
ENERGY: 407 20044.4888 19493.9065 5698.1032 183.8794 -335181.5239 22996.8169 0.0000 0.0000 44376.0633 -222388.2658 161.4279 -266764.3291 -222047.0769 161.4279 -41.3216 -2272.9968 921491.4634 -41.3216 -2272.9968
ENERGY: 408 19735.8470 19387.6644 5692.2152 187.5226 -335902.8222 23017.8182 0.0000 0.0000 45394.4119 -222487.3430 165.1324 -267881.7549 -222063.5309 165.1324 -920.8278 -2294.1553 921491.4634 -920.8278 -2294.1553
ENERGY: 409 20350.1188 19376.4606 5688.4775 191.1593 -336896.6849 23057.9931 0.0000 0.0000 45733.6056 -222498.8701 166.3663 -268232.4757 -222051.6702 166.3663 -2367.4916 -2346.9323 921491.4634 -2367.4916 -2346.9323
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 410 21850.5211 19470.1801 5687.6649 194.4179 -337813.1847 23106.2038 0.0000 0.0000 45077.0712 -222427.1258 163.9780 -267504.1970 -222054.6425 163.9780 -3838.6209 -2402.0237 921491.4634 -3838.6209 -2402.0237
ENERGY: 411 22931.8002 19651.0974 5689.8741 197.0388 -338354.2246 23140.9054 0.0000 0.0000 44380.5344 -222362.9743 161.4442 -266743.5087 -222056.2112 161.4442 -4745.1589 -2436.8798 921491.4634 -4745.1589 -2436.8798
ENERGY: 412 22535.8953 19878.8219 5694.3233 198.8205 -338356.4975 23146.2944 0.0000 0.0000 44499.5080 -222402.8340 161.8770 -266902.3420 -222068.4596 161.8770 -4717.2137 -2436.3025 921491.4634 -4717.2137 -2436.3025
ENERGY: 413 21130.1420 20138.5246 5699.9334 199.7191 -337872.5319 23125.1124 0.0000 0.0000 45113.2137 -222465.8866 164.1095 -267579.1004 -222055.3450 164.1095 -3850.6268 -2398.9546 921491.4634 -3850.6268 -2398.9546
ENERGY: 414 19987.3858 20381.5504 5705.1135 199.5118 -337122.7798 23094.4566 0.0000 0.0000 45271.6523 -222483.1094 164.6858 -267754.7617 -222052.1621 164.6858 -2501.3240 -2333.9461 921491.4634 -2501.3240 -2333.9461
ENERGY: 415 19745.2667 20572.1257 5708.7452 198.1487 -336456.1973 23071.1999 0.0000 0.0000 44733.2271 -222427.4842 162.7272 -267160.7112 -222049.0343 162.7272 -1174.6450 -2266.5613 921491.4634 -1174.6450 -2266.5613
ENERGY: 416 19942.3169 20661.9895 5710.0857 195.6953 -336157.5865 23063.1722 0.0000 0.0000 44200.2848 -222384.0421 160.7885 -266584.3269 -222052.9643 160.7885 -282.7611 -2224.6895 921491.4634 -282.7611 -2224.6895
ENERGY: 417 20031.3750 20631.3209 5709.0494 192.4696 -336373.1080 23072.1105 0.0000 0.0000 44338.4618 -222398.3209 161.2911 -266736.7827 -222044.6993 161.2911 -112.4550 -2227.1698 921491.4634 -112.4550 -2227.1698
ENERGY: 418 20154.6649 20457.0910 5705.5847 188.6536 -336970.7873 23098.6732 0.0000 0.0000 44915.1422 -222450.9778 163.3889 -267366.1200 -222046.7093 163.3889 -671.8544 -2269.9920 921491.4634 -671.8544 -2269.9920
ENERGY: 419 20790.7631 20185.5526 5700.4810 184.6054 -337717.8763 23139.8028 0.0000 0.0000 45250.3100 -222466.3613 164.6082 -267716.6713 -222049.5950 164.6082 -1783.9420 -2336.6464 921491.4634 -1783.9420 -2336.6464
TIMING: 420 CPU: 197.619, 0.458919/step Wall: 197.619, 0.458919/step, 0.0101982 hours remaining, 3224.167969 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: 420 21812.8759 19887.3914 5695.0415 180.6770 -338321.5516 23183.0578 0.0000 0.0000 45121.9777 -222440.5302 164.1414 -267562.5080 -222061.1145 164.1414 -3051.6029 -2402.9273 921491.4634 -3051.6029 -2402.9273
ENERGY: 421 22491.6105 19639.6140 5690.9238 177.2518 -338550.3540 23210.1388 0.0000 0.0000 44931.8962 -222408.9190 163.4499 -267340.8152 -222052.6016 163.4499 -4041.3726 -2452.8635 921491.4634 -4041.3726 -2452.8635
ENERGY: 422 22275.7615 19449.5354 5688.9976 174.4058 -338225.0321 23208.5479 0.0000 0.0000 45004.7084 -222423.0755 163.7148 -267427.7839 -222052.8447 163.7148 -4363.1153 -2465.6373 921491.4634 -4363.1153 -2465.6373
ENERGY: 423 21418.8987 19324.4277 5689.6736 172.2145 -337416.8963 23180.6043 0.0000 0.0000 45183.9714 -222447.1061 164.3669 -267631.0775 -222051.5230 164.3669 -3955.8307 -2434.9305 921491.4634 -3955.8307 -2434.9305
ENERGY: 424 20531.3311 19270.7818 5692.6542 170.6563 -336406.2770 23140.4648 0.0000 0.0000 45151.0460 -222449.3427 164.2471 -267600.3887 -222060.4123 164.2471 -3030.1607 -2370.2032 921491.4634 -3030.1607 -2370.2032
ENERGY: 425 19942.3361 19314.5609 5697.3263 169.6876 -335607.5212 23103.7922 0.0000 0.0000 44956.0487 -222423.7694 163.5377 -267379.8180 -222050.7959 163.5377 -1980.9651 -2297.0089 921491.4634 -1980.9651 -2297.0089
ENERGY: 426 19603.3346 19432.3069 5702.4947 169.0990 -335270.6882 23080.2894 0.0000 0.0000 44862.7393 -222420.4242 163.1983 -267283.1635 -222049.1086 163.1983 -1125.8048 -2237.7213 921491.4634 -1125.8048 -2237.7213
ENERGY: 427 19598.5317 19595.2897 5707.1504 168.7509 -335498.4325 23074.5009 0.0000 0.0000 44915.2783 -222438.9306 163.3894 -267354.2089 -222048.7334 163.3894 -741.9007 -2207.6354 921491.4634 -741.9007 -2207.6354
ENERGY: 428 20140.4230 19760.4168 5710.4628 168.5259 -336199.9859 23087.7679 0.0000 0.0000 44884.2602 -222448.1294 163.2766 -267332.3895 -222058.0546 163.2766 -935.5730 -2206.9583 921491.4634 -935.5730 -2206.9583
ENERGY: 429 21147.3678 19912.0616 5712.1357 168.3557 -337181.5913 23116.4522 0.0000 0.0000 44706.5251 -222418.6931 162.6301 -267125.2181 -222045.4878 162.6301 -1630.8084 -2233.4560 921491.4634 -1630.8084 -2233.4560
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 430 22013.9874 20024.3736 5712.1700 168.1897 -338096.9210 23149.4494 0.0000 0.0000 44626.3106 -222402.4403 162.3383 -267028.7509 -222047.3912 162.3383 -2472.2456 -2268.0464 921491.4634 -2472.2456 -2268.0464
ENERGY: 431 22204.1023 20111.4151 5711.2600 168.0704 -338644.7649 23172.3806 0.0000 0.0000 44858.4637 -222419.0729 163.1828 -267277.5366 -222048.7166 163.1828 -3116.2806 -2293.5590 921491.4634 -3116.2806 -2293.5590
ENERGY: 432 21768.3706 20188.6722 5710.3546 168.1086 -338651.2104 23176.0847 0.0000 0.0000 45177.9915 -222461.6282 164.3451 -267639.6197 -222065.9055 164.3451 -3350.2742 -2296.1496 921491.4634 -3350.2742 -2296.1496
ENERGY: 433 21200.9074 20275.9662 5710.3763 168.4633 -338164.0640 23162.2911 0.0000 0.0000 45192.9289 -222453.1308 164.3995 -267646.0596 -222052.5979 164.3995 -3187.3733 -2272.1275 921491.4634 -3187.3733 -2272.1275
ENERGY: 434 20730.3414 20338.1497 5711.6061 169.3247 -337394.2706 23140.7736 0.0000 0.0000 44883.1003 -222420.9748 163.2724 -267304.0751 -222051.1459 163.2724 -2694.3106 -2227.7884 921491.4634 -2694.3106 -2227.7884
ENERGY: 435 20235.2201 20362.4013 5714.0003 170.8455 -336680.6556 23123.4098 0.0000 0.0000 44675.9846 -222398.7941 162.5190 -267074.7786 -222049.5885 162.5190 -2061.3579 -2179.8949 921491.4634 -2061.3579 -2179.8949
ENERGY: 436 19670.9242 20349.9980 5717.2345 173.0864 -336303.8813 23119.9079 0.0000 0.0000 44847.0990 -222425.6314 163.1414 -267272.7304 -222059.6956 163.1414 -1520.6596 -2145.1616 921491.4634 -1520.6596 -2145.1616
ENERGY: 437 19434.5516 20329.5091 5720.9893 175.9827 -336411.9785 23136.3869 0.0000 0.0000 45159.2692 -222455.2898 164.2770 -267614.5590 -222050.7500 164.2770 -1319.1166 -2134.4847 921491.4634 -1319.1166 -2134.4847
ENERGY: 438 19935.1533 20278.6095 5724.6883 179.3848 -336899.4577 23173.5520 0.0000 0.0000 45148.1326 -222459.9371 164.2365 -267608.0697 -222051.5665 164.2365 -1493.0939 -2145.0880 921491.4634 -1493.0939 -2145.0880
ENERGY: 439 21052.7408 20184.4296 5727.7929 183.0561 -337561.7719 23224.7483 0.0000 0.0000 44760.8212 -222428.1830 162.8276 -267189.0042 -222052.7962 162.8276 -1936.1988 -2169.8746 921491.4634 -1936.1988 -2169.8746
TIMING: 440 CPU: 206.793, 0.458698/step Wall: 206.793, 0.458698/step, 0.00764497 hours remaining, 3224.167969 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 22071.5684 20036.2372 5729.7527 186.7201 -338123.1807 23276.2486 0.0000 0.0000 44417.5460 -222405.1076 161.5788 -266822.6536 -222059.4770 161.5788 -2408.4612 -2197.9670 921491.4634 -2408.4612 -2197.9670
ENERGY: 441 22355.5487 19860.0410 5730.3488 190.1145 -338361.1715 23313.2045 0.0000 0.0000 44502.6965 -222409.2175 161.8886 -266911.9140 -222050.0856 161.8886 -2716.1028 -2221.5313 921491.4634 -2716.1028 -2221.5313
ENERGY: 442 21853.6120 19664.5350 5729.4854 192.9411 -338090.1533 23327.1568 0.0000 0.0000 44880.6320 -222441.7910 163.2634 -267322.4230 -222049.7752 163.2634 -2710.5577 -2229.0695 921491.4634 -2710.5577 -2229.0695
ENERGY: 443 21064.3318 19487.0723 5727.6164 194.9329 -337369.3149 23320.0158 0.0000 0.0000 45118.1107 -222457.2351 164.1273 -267575.3457 -222048.5992 164.1273 -2448.1649 -2220.3530 921491.4634 -2448.1649 -2220.3530
ENERGY: 444 20449.3364 19357.2689 5725.4095 195.8735 -336464.1924 23301.5276 0.0000 0.0000 44987.7177 -222447.0588 163.6530 -267434.7765 -222057.9797 163.6530 -2090.2100 -2206.4400 921491.4634 -2090.2100 -2206.4400
ENERGY: 445 20125.5608 19307.2517 5723.6513 195.6942 -335759.3915 23283.8139 0.0000 0.0000 44708.7156 -222414.7042 162.6380 -267123.4197 -222046.5428 162.6380 -1846.9626 -2201.6926 921491.4634 -1846.9626 -2201.6926
ENERGY: 446 19947.6804 19324.9004 5722.5430 194.3235 -335494.5709 23276.0451 0.0000 0.0000 44620.2946 -222408.7839 162.3164 -267029.0785 -222046.1620 162.3164 -1800.7517 -2216.7294 921491.4634 -1800.7517 -2216.7294
ENERGY: 447 19914.2848 19416.0208 5722.2107 191.8641 -335769.4400 23282.7458 0.0000 0.0000 44816.5088 -222425.8050 163.0301 -267242.3137 -222046.8343 163.0301 -1993.3111 -2253.0603 921491.4634 -1993.3111 -2253.0603
ENERGY: 448 20187.5922 19583.6798 5722.5764 188.5554 -336503.1801 23303.8904 0.0000 0.0000 45065.6674 -222451.2185 163.9365 -267516.8859 -222059.3480 163.9365 -2372.1878 -2303.7900 921491.4634 -2372.1878 -2303.7900
ENERGY: 449 20877.4061 19832.6983 5723.5712 184.8596 -337500.9072 23334.5923 0.0000 0.0000 45101.1679 -222446.6119 164.0657 -267547.7797 -222047.7099 164.0657 -2827.1082 -2356.1408 921491.4634 -2827.1082 -2356.1408
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 450 21754.4854 20108.1296 5724.4776 181.0897 -338419.3250 23364.6243 0.0000 0.0000 44854.3098 -222432.2086 163.1677 -267286.5184 -222048.7860 163.1677 -3116.6759 -2394.3897 921491.4634 -3116.6759 -2394.3897
ENERGY: 451 22355.5904 20357.7251 5724.7144 177.6516 -338952.0910 23381.8007 0.0000 0.0000 44542.6988 -222411.9100 162.0341 -266954.6088 -222048.8245 162.0341 -3074.2536 -2405.7799 921491.4634 -3074.2536 -2405.7799
ENERGY: 452 22246.2017 20536.0130 5723.8953 174.8859 -338927.1538 23378.0943 0.0000 0.0000 44452.9198 -222415.1438 161.7075 -266868.0636 -222059.6369 161.7075 -2659.9608 -2384.7569 921491.4634 -2659.9608 -2384.7569
ENERGY: 453 21399.8728 20641.1307 5722.2878 173.1350 -338392.7935 23354.5907 0.0000 0.0000 44683.7035 -222418.0729 162.5470 -267101.7764 -222043.5370 162.5470 -2048.3341 -2342.4669 921491.4634 -2048.3341 -2342.4669
ENERGY: 454 20248.3381 20654.1371 5720.2217 172.3637 -337567.1416 23320.6901 0.0000 0.0000 45008.1468 -222443.2440 163.7273 -267451.3909 -222041.8390 163.7273 -1453.4581 -2293.1451 921491.4634 -1453.4581 -2293.1451
ENERGY: 455 19486.7905 20584.7119 5718.4844 172.5169 -336790.6455 23290.4023 0.0000 0.0000 45086.5792 -222451.1602 164.0126 -267537.7394 -222040.8569 164.0126 -1151.8825 -2255.8573 921491.4634 -1151.8825 -2255.8573
ENERGY: 456 19493.3721 20440.6801 5717.7556 173.4248 -336350.1077 23274.9631 0.0000 0.0000 44811.4728 -222438.4391 163.0118 -267249.9120 -222055.3482 163.0118 -1305.5002 -2245.5823 921491.4634 -1305.5002 -2245.5823
ENERGY: 457 20047.4931 20251.9437 5718.5580 174.9241 -336395.8168 23277.8275 0.0000 0.0000 44521.8706 -222403.1998 161.9583 -266925.0705 -222049.4129 161.9583 -1906.4163 -2263.5012 921491.4634 -1906.4163 -2263.5012
ENERGY: 458 20585.8438 20019.2725 5720.7061 176.6081 -336835.0963 23294.7173 0.0000 0.0000 44632.7890 -222405.1595 162.3618 -267037.9485 -222051.2818 162.3618 -2684.6986 -2301.0427 921491.4634 -2684.6986 -2301.0427
ENERGY: 459 20903.4947 19784.9692 5724.0021 178.1985 -337468.1647 23318.6983 0.0000 0.0000 45113.9370 -222444.8648 164.1121 -267558.8019 -222053.1407 164.1121 -3350.5831 -2341.5796 921491.4634 -3350.5831 -2341.5796
TIMING: 460 CPU: 215.966, 0.458617/step Wall: 215.966, 0.458617/step, 0.00509574 hours remaining, 3224.167969 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 21262.6139 19597.9065 5728.0971 179.4910 -338014.3770 23341.8001 0.0000 0.0000 45423.8571 -222480.6112 165.2395 -267904.4683 -222064.6831 165.2395 -3669.8203 -2365.2412 921491.4634 -3669.8203 -2365.2412
ENERGY: 461 21862.8763 19507.1076 5732.5753 180.4333 -338251.6219 23355.3935 0.0000 0.0000 45154.6144 -222458.6215 164.2601 -267613.2359 -222058.0502 164.2601 -3556.1668 -2361.1799 921491.4634 -3556.1668 -2361.1799
ENERGY: 462 22264.2257 19487.8109 5736.4822 180.9531 -337988.7172 23351.1086 0.0000 0.0000 44559.9296 -222408.2069 162.0968 -266968.1366 -222056.7209 162.0968 -2954.8202 -2323.4250 921491.4634 -2954.8202 -2323.4250
ENERGY: 463 21821.1793 19513.9015 5738.9361 181.1160 -337284.1030 23326.9478 0.0000 0.0000 44313.4576 -222388.5647 161.2002 -266702.0223 -222054.6237 161.2002 -2012.4425 -2264.0778 921491.4634 -2012.4425 -2264.0778
ENERGY: 464 20535.2461 19559.9271 5739.2518 181.0096 -336389.3845 23291.1942 0.0000 0.0000 44654.0273 -222428.7283 162.4391 -267082.7556 -222058.5728 162.4391 -1050.9228 -2205.5269 921491.4634 -1050.9228 -2205.5269
ENERGY: 465 19322.7827 19631.8853 5737.2899 180.7155 -335701.1538 23259.7391 0.0000 0.0000 45094.5695 -222474.1719 164.0416 -267568.7413 -222052.9387 164.0416 -512.3346 -2174.4009 921491.4634 -512.3346 -2174.4009
ENERGY: 466 19088.4511 19708.3580 5733.2107 180.2808 -335443.7731 23245.0604 0.0000 0.0000 45020.7914 -222467.6205 163.7733 -267488.4120 -222052.9784 163.7733 -630.3313 -2182.6711 921491.4634 -630.3313 -2182.6711
ENERGY: 467 19841.8073 19783.1742 5727.6704 179.7757 -335721.0957 23249.4530 0.0000 0.0000 44523.6670 -222415.5481 161.9649 -266939.2152 -222054.3494 161.9649 -1393.6029 -2232.5925 921491.4634 -1393.6029 -2232.5925
ENERGY: 468 20761.8486 19845.4941 5721.5089 179.2779 -336451.5670 23265.8126 0.0000 0.0000 44291.6590 -222385.9659 161.1209 -266677.6250 -222056.3587 161.1209 -2508.6714 -2314.1341 921491.4634 -2508.6714 -2314.1341
ENERGY: 469 21236.3018 19910.2020 5715.6824 178.8504 -337458.3207 23284.3962 0.0000 0.0000 44720.3210 -222412.5669 162.6802 -267132.8879 -222046.0746 162.6802 -3596.7407 -2405.7973 921491.4634 -3596.7407 -2405.7973
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 470 21411.1732 19972.8933 5710.9491 178.5947 -338383.2513 23297.0673 0.0000 0.0000 45346.4584 -222466.1153 164.9580 -267812.5737 -222047.6085 164.9580 -4259.6997 -2477.6832 921491.4634 -4259.6997 -2477.6832
ENERGY: 471 21732.8680 20054.6834 5707.9626 178.5890 -338913.2459 23297.5086 0.0000 0.0000 45471.3376 -222470.2967 165.4122 -267941.6343 -222047.5356 165.4122 -4290.5686 -2504.3176 921491.4634 -4290.5686 -2504.3176
ENERGY: 472 22081.2365 20161.5551 5707.0091 178.9047 -338870.6775 23279.4492 0.0000 0.0000 45028.5304 -222433.9926 163.8014 -267462.5230 -222059.5054 163.8014 -3659.7364 -2479.9184 921491.4634 -3659.7364 -2479.9184
ENERGY: 473 21866.1366 20289.3426 5707.9843 179.6165 -338307.7199 23240.7364 0.0000 0.0000 44634.5180 -222389.3855 162.3681 -267023.9035 -222043.8536 162.3681 -2556.3618 -2408.1658 921491.4634 -2556.3618 -2408.1658
ENERGY: 474 20842.9706 20372.0986 5710.2160 180.7466 -337438.4560 23189.2349 0.0000 0.0000 44733.2314 -222409.9578 162.7272 -267143.1892 -222041.2616 162.7272 -1295.5526 -2316.2729 921491.4634 -1295.5526 -2316.2729
ENERGY: 475 19674.2081 20371.7674 5712.9876 182.2512 -336604.2320 23142.3818 0.0000 0.0000 45070.2147 -222450.4213 163.9531 -267520.6360 -222039.4526 163.9531 -344.6449 -2232.2126 921491.4634 -344.6449 -2232.2126
ENERGY: 476 19235.7863 20282.0274 5715.7683 184.0125 -336100.0910 23115.8467 0.0000 0.0000 45106.0641 -222460.5857 164.0835 -267566.6498 -222053.6134 164.0835 -92.4049 -2183.0654 921491.4634 -92.4049 -2183.0654
ENERGY: 477 19704.7252 20145.9813 5718.4976 185.9230 -336101.8795 23114.2939 0.0000 0.0000 44812.3214 -222420.1370 163.0149 -267232.4584 -222044.8407 163.0149 -667.4946 -2171.8230 921491.4634 -667.4946 -2171.8230
ENERGY: 478 20493.4779 19974.7637 5721.0254 187.7262 -336537.4040 23131.2460 0.0000 0.0000 44627.0338 -222402.1310 162.3409 -267029.1648 -222047.4102 162.3409 -1807.1605 -2198.7958 921491.4634 -1807.1605 -2198.7958
ENERGY: 479 21125.3060 19793.3955 5723.3295 189.2099 -337215.5841 23156.6771 0.0000 0.0000 44802.1582 -222425.5078 162.9779 -267227.6661 -222050.5455 162.9779 -3089.8518 -2246.7919 921491.4634 -3089.8518 -2246.7919
TIMING: 480 CPU: 225.133, 0.45835/step Wall: 225.133, 0.45835/step, 0.00254639 hours remaining, 3224.167969 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 21624.0328 19623.1964 5725.3111 190.1901 -337854.6784 23181.5117 0.0000 0.0000 45051.6819 -222458.7545 163.8856 -267510.4364 -222064.6204 163.8856 -4077.7328 -2291.4892 921491.4634 -4077.7328 -2291.4892
ENERGY: 481 22092.4856 19510.0434 5727.0952 190.6351 -338199.2478 23196.7957 0.0000 0.0000 45041.3371 -222440.8557 163.8480 -267482.1928 -222052.5260 163.8480 -4466.2396 -2305.6733 921491.4634 -4466.2396 -2305.6733
ENERGY: 482 22186.3471 19466.6796 5728.4964 190.3598 -338044.5414 23192.7472 0.0000 0.0000 44865.8520 -222414.0594 163.2096 -267279.9114 -222051.4107 163.2096 -4059.3100 -2278.0616 921491.4634 -4059.3100 -2278.0616
ENERGY: 483 21553.1416 19511.5747 5729.5660 189.3227 -337426.2179 23165.8737 0.0000 0.0000 44861.8968 -222414.8424 163.1953 -267276.7392 -222048.7666 163.1953 -2964.1724 -2216.4117 921491.4634 -2964.1724 -2216.4117
ENERGY: 484 20460.8927 19631.1941 5730.2465 187.5455 -336590.8879 23126.1348 0.0000 0.0000 45003.6031 -222451.2713 163.7107 -267454.8744 -222059.8738 163.7107 -1565.2426 -2143.1852 921491.4634 -1565.2426 -2143.1852
ENERGY: 485 19688.7720 19800.2993 5730.5256 185.2458 -335902.5860 23092.8467 0.0000 0.0000 44955.5725 -222449.3242 163.5360 -267404.8967 -222045.9602 163.5360 -422.1570 -2086.8738 921491.4634 -422.1570 -2086.8738
ENERGY: 486 19602.5427 19954.8178 5729.7197 182.4662 -335612.3562 23080.3803 0.0000 0.0000 44645.9117 -222416.5177 162.4096 -267062.4294 -222044.6756 162.4096 87.3180 -2070.0985 921491.4634 87.3180 -2070.0985
ENERGY: 487 19881.0928 20072.0214 5727.4347 179.4360 -335846.4477 23091.0540 0.0000 0.0000 44503.3493 -222392.0595 161.8910 -266895.4088 -222045.2403 161.8910 -192.2347 -2106.8843 921491.4634 -192.2347 -2106.8843
ENERGY: 488 20125.2102 20156.1363 5723.5441 176.4338 -336552.5447 23118.8612 0.0000 0.0000 44827.0556 -222425.3035 163.0685 -267252.3591 -222057.1933 163.0685 -1145.7535 -2194.6681 921491.4634 -1145.7535 -2194.6681
ENERGY: 489 20526.8875 20236.4611 5718.5748 173.8639 -337540.4650 23156.7305 0.0000 0.0000 45266.1005 -222461.8467 164.6656 -267727.9472 -222045.6080 164.6656 -2511.2406 -2316.7068 921491.4634 -2511.2406 -2316.7068
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 490 21410.7492 20292.9025 5712.8912 171.8438 -338458.1356 23196.4872 0.0000 0.0000 45213.5630 -222459.6988 164.4745 -267673.2617 -222048.2202 164.4745 -3823.4041 -2437.4156 921491.4634 -3823.4041 -2437.4156
ENERGY: 491 22430.4642 20312.1365 5707.3795 170.5404 -338984.5787 23226.0932 0.0000 0.0000 44733.0088 -222404.9563 162.7264 -267137.9651 -222049.4632 162.7264 -4629.6937 -2524.6216 921491.4634 -4629.6937 -2524.6216
ENERGY: 492 22612.9550 20289.6815 5702.9944 170.0207 -338937.5808 23232.7200 0.0000 0.0000 44542.1947 -222387.0145 162.0323 -266929.2092 -222060.3854 162.0323 -4606.8527 -2557.4731 921491.4634 -4606.8527 -2557.4731
ENERGY: 493 21558.2190 20260.7380 5700.7779 170.3200 -338358.0624 23214.0531 0.0000 0.0000 45033.8224 -222420.1320 163.8207 -267453.9544 -222046.5895 163.8207 -3796.3822 -2540.0998 921491.4634 -3796.3822 -2540.0998
ENERGY: 494 20068.3366 20225.0266 5700.9805 171.2192 -337454.3825 23183.0790 0.0000 0.0000 45622.2471 -222483.4933 165.9612 -268105.7404 -222044.0862 165.9612 -2500.8994 -2482.1070 921491.4634 -2500.8994 -2482.1070
ENERGY: 495 19383.2461 20186.8305 5703.5926 172.5416 -336566.9875 23159.4620 0.0000 0.0000 45484.1228 -222477.1919 165.4587 -267961.3147 -222041.5558 165.4587 -1249.6837 -2407.3057 921491.4634 -1249.6837 -2407.3057
ENERGY: 496 19722.4832 20130.6476 5708.0350 174.0933 -335998.7145 23154.2631 0.0000 0.0000 44699.5268 -222409.6655 162.6046 -267109.1923 -222049.0665 162.6046 -478.8996 -2343.4751 921491.4634 -478.8996 -2343.4751
ENERGY: 497 20212.6668 20059.9178 5713.4613 175.7241 -335952.5032 23166.3541 0.0000 0.0000 44261.0285 -222363.3505 161.0095 -266624.3790 -222042.7495 161.0095 -421.0231 -2316.7929 921491.4634 -421.0231 -2316.7929
ENERGY: 498 20182.0167 19957.1216 5718.5596 177.2604 -336366.4924 23189.3581 0.0000 0.0000 44728.2531 -222413.9228 162.7091 -267142.1759 -222044.5215 162.7091 -993.4679 -2331.6473 921491.4634 -993.4679 -2331.6473
ENERGY: 499 20158.0681 19847.7309 5722.4089 178.6361 -337058.4816 23219.2400 0.0000 0.0000 45439.2642 -222493.1334 165.2956 -267932.3976 -222047.2057 165.2956 -2020.8688 -2376.3391 921491.4634 -2020.8688 -2376.3391
Info: Benchmark time: 4 CPUs 0.457854 s/step 5.29924 days/ns 3224.17 MB memory
TIMING: 500 CPU: 234.227, 0.454695/step Wall: 234.227, 0.454695/step, 0 hours remaining, 3224.167969 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 20974.8938 19756.6584 5724.4523 179.8271 -337741.4182 23251.1005 0.0000 0.0000 45359.0777 -222495.4083 165.0039 -267854.4861 -222061.0901 165.0039 -3197.5168 -2425.4142 921491.4634 -3197.5168 -2425.4142
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, 3229.617 MB of memory in use
WRITING VELOCITIES TO OUTPUT FILE AT STEP 500
The last velocity output (seq=-2) takes 0.002 seconds, 3229.617 MB of memory in use
====================================================
WallClock: 241.039062 CPUTime: 241.039062 Memory: 3229.617188 MB
[Partition 0][Node 0] End of program
Application 109506057 resources: utime ~951s, stime ~15s, Rss ~127056, inblocks ~67012, outblocks ~72238
Displaying status file:
verified
WALL=241.039062
CPU=241.039062
MEM=3229.617188
[SSH] completed
[SSH] exit-status: 0
[workspace] $ /bin/sh -xe /tmp/jenkins17724810206375642522.sh
+ rm -rf /var/lib/jenkins/jobs/NAMD-BW/workspace/cputime /var/lib/jenkins/jobs/NAMD-BW/workspace/memory /var/lib/jenkins/jobs/NAMD-BW/workspace/namd /var/lib/jenkins/jobs/NAMD-BW/workspace/wallclock
+ scp BW_REMOTE:/scratch/system/bwjenkins/tests/namd/2.10/cle5.2_gnu5.1.0/cputime /var/lib/jenkins/jobs/NAMD-BW/workspace
+ scp BW_REMOTE:/scratch/system/bwjenkins/tests/namd/2.10/cle5.2_gnu5.1.0/memory /var/lib/jenkins/jobs/NAMD-BW/workspace
+ scp BW_REMOTE:/scratch/system/bwjenkins/tests/namd/2.10/cle5.2_gnu5.1.0/wallclock /var/lib/jenkins/jobs/NAMD-BW/workspace
Recording plot data
Saving plot series data from: /var/lib/jenkins/jobs/NAMD-BW/workspace/wallclock
Saving plot series data from: /var/lib/jenkins/jobs/NAMD-BW/workspace/cputime
Saving plot series data from: /var/lib/jenkins/jobs/NAMD-BW/workspace/memory
Finished: SUCCESS
![[Jenkins]](/static/755cd4af/images/svgs/logo.svg){kind=logo}
