Skipping 717 KB..
Full Log
ENERGY: 83 17463.4115 17611.3785 5761.4800 185.4557 -334548.5447 23165.5264 0.0000 0.0000 47631.4998 -222729.7929 173.2703 -270361.2927 -222380.7997 173.2703 -2245.6200 -2209.9239 921491.4634 -2245.6200 -2209.9239
ENERGY: 84 15692.0180 17521.7594 5761.2958 180.7102 -333070.6342 23043.3534 0.0000 0.0000 48072.9174 -222798.5800 174.8761 -270871.4974 -222420.9190 174.8761 -1264.6406 -2119.1645 921491.4634 -1264.6406 -2119.1645
ENERGY: 85 19034.4748 18377.7082 5761.3316 176.5397 -332350.3361 22972.2187 0.0000 0.0000 43641.9416 -222386.1215 158.7574 -266028.0631 -222396.4595 158.7574 -1101.4910 -2031.8233 921491.4634 -1101.4910 -2031.8233
ENERGY: 86 22361.2996 19720.3241 5758.5583 173.6091 -332514.8435 22921.5212 0.0000 0.0000 39480.2342 -222099.2971 143.6182 -261579.5313 -222396.4726 143.6182 -1408.4307 -1992.0455 921491.4634 -1408.4307 -1992.0455
ENERGY: 87 21898.5873 20858.8152 5750.7775 172.4431 -333299.4426 22859.7331 0.0000 0.0000 39513.3019 -222245.7845 143.7385 -261759.0863 -222398.3220 143.7385 -1739.2135 -2002.6067 921491.4634 -1739.2135 -2002.6067
ENERGY: 88 19807.2124 21236.1262 5737.2297 173.3188 -334313.4192 22793.0785 0.0000 0.0000 42007.3339 -222559.1197 152.8111 -264566.4537 -222408.9126 152.8111 -2036.3959 -2043.8954 921491.4634 -2036.3959 -2043.8954
ENERGY: 89 20138.2922 20745.5546 5719.3133 176.3160 -335202.8320 22743.6988 0.0000 0.0000 43113.7498 -222565.9073 156.8360 -265679.6571 -222389.0011 156.8360 -2409.8247 -2071.1686 921491.4634 -2409.8247 -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 22711.6049 19691.0675 5699.8921 181.1111 -335712.1129 22705.2745 0.0000 0.0000 42377.6758 -222345.4868 154.1583 -264723.1627 -222389.2090 154.1583 -2670.9833 -2080.5817 921491.4634 -2670.9833 -2080.5817
ENERGY: 91 23737.5989 18627.1144 5683.0577 187.2277 -335678.4155 22643.5818 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 21523.8221 18060.4536 5672.6738 194.0387 -335129.0784 22543.7115 0.0000 0.0000 44665.3079 -222469.0709 162.4801 -267134.3788 -222389.6058 162.4801 -1910.9683 -2078.9075 921491.4634 -1910.9683 -2078.9075
ENERGY: 93 18788.3597 18281.5994 5671.3716 200.9119 -334319.2923 22433.7892 0.0000 0.0000 46311.8834 -222631.3770 168.4699 -268943.2604 -222367.8861 168.4699 -1385.1717 -2068.2565 921491.4634 -1385.1717 -2068.2565
ENERGY: 94 18530.9328 19242.9914 5679.4418 207.1113 -333693.3061 22351.2077 0.0000 0.0000 45144.9171 -222536.7040 164.2248 -267681.6211 -222367.0864 164.2248 -1347.2599 -2063.4575 921491.4634 -1347.2599 -2063.4575
ENERGY: 95 20040.4586 20654.3436 5695.3526 212.0382 -333603.6977 22302.2586 0.0000 0.0000 42387.6997 -222311.5462 154.1948 -264699.2460 -222367.4633 154.1948 -1793.7081 -2083.6407 921491.4634 -1793.7081 -2083.6407
ENERGY: 96 20584.1064 22050.3789 5716.0483 215.1945 -334091.8991 22265.7316 0.0000 0.0000 40970.7077 -222289.7316 149.0402 -263260.4393 -222356.3660 149.0402 -2389.6989 -2142.8256 921491.4634 -2389.6989 -2142.8256
ENERGY: 97 19809.1309 22949.2012 5737.7476 216.2278 -334886.9641 22225.8322 0.0000 0.0000 41505.2399 -222443.5845 150.9847 -263948.8244 -222346.5815 150.9847 -2891.9374 -2214.1665 921491.4634 -2891.9374 -2214.1665
ENERGY: 98 19979.7557 22958.8354 5756.3117 214.8681 -335616.8433 22188.2114 0.0000 0.0000 41993.4228 -222525.4382 152.7605 -264518.8610 -222347.6398 152.7605 -3206.5491 -2272.3421 921491.4634 -3206.5491 -2272.3421
ENERGY: 99 22029.8953 22024.0796 5768.5777 211.0972 -336009.8231 22159.4701 0.0000 0.0000 41425.1769 -222391.5263 150.6934 -263816.7033 -222348.0705 150.6934 -3235.8099 -2296.7688 921491.4634 -3235.8099 -2296.7688
LDB: ============= START OF LOAD BALANCING ============== 54.6323
LDB: Largest compute 200 load 0.433469 is 1.2% of average load 36.782883
LDB: Average compute 0.051525 is 0.1% of average load 36.782883
LDB: Partitioning computes with target load 3.678288
LDB: Increased migratable compute count from 2736 to 2736
LDB: Largest unpartitionable compute is 0.055886
LDB: ============== END OF LOAD BALANCING =============== 54.6344
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 54.6353
Info: Initial time: 4 CPUs 0.474157 s/step 5.48792 days/ns 3221.54 MB memory
TIMING: 100 CPU: 48.3903, 0.473053/step Wall: 48.3903, 0.473053/step, 0.0525615 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 23587.3022 20475.3730 5773.0375 205.1509 -335896.4624 22125.7987 0.0000 0.0000 41455.8051 -222273.9949 150.8048 -263729.8000 -222326.1725 150.8048 -2788.3921 -2294.3880 921491.4634 -2788.3921 -2294.3880
ENERGY: 101 22287.3000 18933.8502 5770.3900 197.5201 -335238.2413 22065.3980 0.0000 0.0000 43590.2956 -222393.4873 158.5695 -265983.7829 -222319.4706 158.5695 -1880.2674 -2262.6846 921491.4634 -1880.2674 -2262.6846
ENERGY: 102 19420.3335 17951.6562 5762.8059 188.8891 -334088.2233 21980.7895 0.0000 0.0000 46153.7218 -222630.0273 167.8946 -268783.7491 -222317.3981 167.8946 -924.5794 -2215.2271 921491.4634 -924.5794 -2215.2271
ENERGY: 103 18429.6588 17794.2511 5753.5002 180.0833 -332765.4444 21898.9792 0.0000 0.0000 46061.5884 -222647.3833 167.5594 -268708.9717 -222315.0114 167.5594 -521.9322 -2162.1475 921491.4634 -521.9322 -2162.1475
ENERGY: 104 20135.5161 18313.1192 5745.4365 171.9705 -331716.6191 21838.6802 0.0000 0.0000 43114.8219 -222397.0748 156.8399 -265511.8967 -222300.0342 156.8399 -904.7451 -2132.5694 921491.4634 -904.7451 -2132.5694
ENERGY: 105 21674.8147 19112.5118 5740.5773 165.3638 -331353.5904 21791.8563 0.0000 0.0000 40663.3131 -222205.1533 147.9220 -262868.4664 -222297.2862 147.9220 -1781.0302 -2140.0925 921491.4634 -1781.0302 -2140.0925
ENERGY: 106 20688.3526 19760.1602 5739.0355 160.9482 -331684.6911 21743.4748 0.0000 0.0000 41270.8908 -222321.8289 150.1322 -263592.7198 -222299.8103 150.1322 -2687.8655 -2192.8738 921491.4634 -2687.8655 -2192.8738
ENERGY: 107 18828.1851 20041.3659 5739.7936 159.1631 -332486.5660 21693.8616 0.0000 0.0000 43452.4232 -222571.7736 158.0680 -266024.1967 -222302.3924 158.0680 -3435.4056 -2264.9714 921491.4634 -3435.4056 -2264.9714
ENERGY: 108 19374.7527 19955.6333 5740.9974 160.1493 -333435.9264 21654.4582 0.0000 0.0000 43952.1729 -222597.7625 159.8859 -266549.9354 -222305.0564 159.8859 -3989.5485 -2325.7046 921491.4634 -3989.5485 -2325.7046
ENERGY: 109 22394.0522 19651.8554 5740.7059 163.7566 -334323.6679 21623.9120 0.0000 0.0000 42380.9038 -222368.4820 154.1701 -264749.3858 -222289.2483 154.1701 -4162.2879 -2354.5142 921491.4634 -4162.2879 -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 24310.7314 19315.3190 5736.8740 169.5643 -334907.1601 21583.6717 0.0000 0.0000 41568.0398 -222222.9599 151.2131 -263790.9998 -222288.3778 151.2131 -3608.1964 -2356.1915 921491.4634 -3608.1964 -2356.1915
ENERGY: 111 22660.5937 19186.3867 5728.6091 176.9885 -335028.8261 21518.8536 0.0000 0.0000 43385.4035 -222371.9910 157.8242 -265757.3945 -222286.8996 157.8242 -2331.3778 -2338.2312 921491.4634 -2331.3778 -2338.2312
ENERGY: 112 19381.8200 19463.5169 5716.4074 185.3624 -334677.6374 21440.9489 0.0000 0.0000 45860.8186 -222628.7632 166.8291 -268489.5818 -222302.4567 166.8291 -894.2293 -2309.1964 921491.4634 -894.2293 -2309.1964
ENERGY: 113 18216.1581 20180.8084 5702.4491 194.0323 -334046.4825 21376.2232 0.0000 0.0000 45761.5817 -222615.2298 166.4681 -268376.8115 -222273.7399 166.4681 -55.6424 -2273.8625 921491.4634 -55.6424 -2273.8625
ENERGY: 114 19843.9972 21062.4095 5689.3793 202.2945 -333472.4288 21337.7637 0.0000 0.0000 42964.6872 -222371.8975 156.2937 -265336.5847 -222272.2451 156.2937 -128.5962 -2261.6571 921491.4634 -128.5962 -2261.6571
ENERGY: 115 21448.4485 21679.6563 5680.2429 209.5308 -333239.9679 21316.4507 0.0000 0.0000 40710.1057 -222195.5330 148.0922 -262905.6387 -222272.7005 148.0922 -905.3247 -2296.5621 921491.4634 -905.3247 -2296.5621
ENERGY: 116 20838.2583 21694.4197 5677.2615 215.2237 -333429.0369 21301.4964 0.0000 0.0000 41385.0932 -222317.2842 150.5476 -263702.3774 -222276.5256 150.5476 -2000.5239 -2380.1424 921491.4634 -2000.5239 -2380.1424
ENERGY: 117 19309.7303 21105.1713 5681.4214 219.0426 -333858.2255 21295.0741 0.0000 0.0000 43733.0004 -222514.7854 159.0886 -266247.7857 -222254.7024 159.0886 -3196.9893 -2479.5443 921491.4634 -3196.9893 -2479.5443
ENERGY: 118 19488.7486 20180.1713 5691.5867 220.7069 -334305.8419 21303.6951 0.0000 0.0000 44852.5145 -222568.4189 163.1611 -267420.9335 -222257.5957 163.1611 -4287.8519 -2560.8627 921491.4634 -4287.8519 -2560.8627
ENERGY: 119 21608.8171 19327.4370 5705.7183 220.1523 -334582.5768 21318.6506 0.0000 0.0000 43971.5398 -222430.2616 159.9564 -266401.8015 -222258.7218 159.9564 -4948.0953 -2603.4635 921491.4634 -4948.0953 -2603.4635
LDB: ============= START OF LOAD BALANCING ============== 64.0801
LDB: ============== END OF LOAD BALANCING =============== 64.0801
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 64.0806
TIMING: 120 CPU: 57.8347, 0.472219/step Wall: 57.8347, 0.472219/step, 0.0498454 hours remaining, 3221.671875 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 23278.7484 18843.5009 5721.1111 217.5091 -334559.3218 21317.8986 0.0000 0.0000 42838.0030 -222342.5507 155.8329 -265180.5537 -222260.9690 155.8329 -4802.3839 -2609.8233 921491.4634 -4802.3839 -2609.8233
ENERGY: 121 22753.8287 18833.9840 5735.1155 213.1885 -334109.3885 21287.1663 0.0000 0.0000 42902.9083 -222383.1973 156.0690 -265286.1056 -222238.8453 156.0690 -3789.7329 -2573.0323 921491.4634 -3789.7329 -2573.0323
ENERGY: 122 20911.3204 19183.7910 5744.9150 207.6394 -333246.0907 21235.0875 0.0000 0.0000 43471.2679 -222492.0695 158.1365 -265963.3374 -222236.2045 158.1365 -2259.2350 -2503.9465 921491.4634 -2259.2350 -2503.9465
ENERGY: 123 19716.6566 19702.2260 5748.9495 201.5075 -332195.6661 21181.3172 0.0000 0.0000 43159.1487 -222485.8607 157.0011 -265645.0094 -222233.3013 157.0011 -827.7756 -2423.1751 921491.4634 -827.7756 -2423.1751
ENERGY: 124 19701.7330 20151.8501 5747.1965 195.4812 -331340.9821 21138.0467 0.0000 0.0000 42008.6530 -222398.0216 152.8159 -264406.6746 -222234.8508 152.8159 8.3517 -2371.2952 921491.4634 8.3517 -2371.2952
ENERGY: 125 19961.8490 20319.7041 5741.5018 190.2907 -331002.3872 21106.9630 0.0000 0.0000 41347.6160 -222334.4627 150.4113 -263682.0787 -222218.5350 150.4113 16.1240 -2370.5229 921491.4634 16.1240 -2370.5229
ENERGY: 126 19913.8781 20060.3739 5734.4100 186.3237 -331257.3385 21089.4917 0.0000 0.0000 41888.6056 -222384.2555 152.3792 -264272.8611 -222220.0403 152.3792 -757.3346 -2430.8872 921491.4634 -757.3346 -2430.8872
ENERGY: 127 20034.1248 19457.5517 5728.8730 183.8512 -331985.2678 21088.4979 0.0000 0.0000 43047.2721 -222445.0971 156.5941 -265492.3692 -222223.2516 156.5941 -2122.5055 -2533.3235 921491.4634 -2122.5055 -2533.3235
ENERGY: 128 20681.9269 18818.3077 5727.0308 182.9174 -332977.2825 21101.0436 0.0000 0.0000 44006.3125 -222459.7435 160.0829 -266466.0561 -222232.5705 160.0829 -3698.9567 -2655.1908 921491.4634 -3698.9567 -2655.1908
ENERGY: 129 21368.2887 18554.7975 5729.8505 183.4688 -333997.8248 21115.0501 0.0000 0.0000 44607.0894 -222439.2799 162.2683 -267046.3693 -222215.2563 162.2683 -4993.9822 -2763.9222 921491.4634 -4993.9822 -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 21553.6089 18898.7761 5736.4508 185.0194 -334776.0135 21118.0422 0.0000 0.0000 44811.1497 -222472.9664 163.0106 -267284.1161 -222216.5362 163.0106 -5536.0556 -2842.3154 921491.4634 -5536.0556 -2842.3154
ENERGY: 131 21530.9956 19804.6628 5745.0872 187.0957 -335083.2642 21105.7069 0.0000 0.0000 44221.5103 -222488.2057 160.8657 -266709.7160 -222215.1802 160.8657 -5164.7863 -2872.9597 921491.4634 -5164.7863 -2872.9597
ENERGY: 132 21696.5183 20951.9797 5753.4447 189.2233 -334841.7367 21081.3851 0.0000 0.0000 42732.1267 -222437.0589 155.4477 -265169.1857 -222222.8145 155.4477 -4015.6410 -2856.5553 921491.4634 -4015.6410 -2856.5553
ENERGY: 133 21569.7010 21939.4306 5759.4053 191.1377 -334187.7138 21049.8505 0.0000 0.0000 41346.5716 -222331.6171 150.4075 -263678.1887 -222209.0241 150.4075 -2436.6192 -2806.2333 921491.4634 -2436.6192 -2806.2333
ENERGY: 134 20380.1718 22407.7422 5761.0449 192.4922 -333420.8524 21018.0949 0.0000 0.0000 41320.1610 -222341.1454 150.3114 -263661.3064 -222206.0446 150.3114 -846.9779 -2759.4267 921491.4634 -846.9779 -2759.4267
ENERGY: 135 18735.1492 22221.9401 5757.7067 193.2251 -332860.3440 20999.0422 0.0000 0.0000 42497.1277 -222456.1529 154.5929 -264953.2807 -222204.4869 154.5929 191.9084 -2745.1432 921491.4634 191.9084 -2745.1432
ENERGY: 136 18381.4539 21453.0793 5750.0867 193.4037 -332655.7486 21006.3294 0.0000 0.0000 43348.3541 -222523.0415 157.6894 -265871.3956 -222211.0691 157.6894 198.1851 -2776.3542 921491.4634 198.1851 -2776.3542
ENERGY: 137 19975.5716 20347.8314 5740.3098 193.2572 -332832.5917 21040.1066 0.0000 0.0000 43092.4470 -222443.0680 156.7585 -265535.5150 -222209.8935 156.7585 -927.2503 -2841.0685 921491.4634 -927.2503 -2841.0685
ENERGY: 138 21874.8526 19195.4803 5730.8549 192.8766 -333203.4343 21083.5324 0.0000 0.0000 42784.9640 -222340.8736 155.6399 -265125.8376 -222213.1812 155.6399 -2704.7056 -2927.3525 921491.4634 -2704.7056 -2927.3525
ENERGY: 139 22116.0297 18330.1126 5724.2506 192.4679 -333575.3362 21115.6332 0.0000 0.0000 43705.6789 -222391.1633 158.9892 -266096.8422 -222217.3485 158.9892 -4443.4108 -3015.1528 921491.4634 -4443.4108 -3015.1528
TIMING: 140 CPU: 67.2754, 0.472038/step Wall: 67.2754, 0.472038/step, 0.0472038 hours remaining, 3221.996094 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 20992.5978 17997.1578 5722.1741 192.2140 -333726.9442 21127.4061 0.0000 0.0000 45144.2514 -222551.1431 164.2224 -267695.3945 -222224.0360 164.2224 -5617.7628 -3080.3638 921491.4634 -5617.7628 -3080.3638
ENERGY: 141 20605.2148 18251.9195 5725.3083 192.2642 -333525.1323 21120.3060 0.0000 0.0000 45039.8865 -222590.2330 163.8427 -267630.1195 -222215.3918 163.8427 -6017.5038 -3087.0005 921491.4634 -6017.5038 -3087.0005
ENERGY: 142 21702.7400 18860.4298 5732.9228 192.6003 -332879.0279 21093.2714 0.0000 0.0000 42868.0675 -222428.9961 155.9422 -265297.0636 -222213.3918 155.9422 -5532.0375 -3029.5546 921491.4634 -5532.0375 -3029.5546
ENERGY: 143 22457.6179 19468.7635 5743.5741 193.1827 -331957.5930 21040.0377 0.0000 0.0000 40797.9949 -222256.4222 148.4119 -263054.4171 -222209.6221 148.4119 -4179.8276 -2928.5086 921491.4634 -4179.8276 -2928.5086
ENERGY: 144 21007.3339 19787.0057 5755.2166 193.9151 -331097.8396 20965.2215 0.0000 0.0000 41087.3103 -222301.8365 149.4643 -263389.1468 -222194.0941 149.4643 -2265.2408 -2825.3504 921491.4634 -2265.2408 -2825.3504
ENERGY: 145 18390.7600 19760.7601 5765.7577 194.6436 -330692.1922 20892.9233 0.0000 0.0000 43191.0819 -222496.2656 157.1173 -265687.3475 -222180.9593 157.1173 -495.5029 -2742.5239 921491.4634 -495.5029 -2742.5239
ENERGY: 146 17494.3906 19517.0962 5773.0763 195.1974 -330883.4475 20850.7305 0.0000 0.0000 44468.0627 -222584.8937 161.7626 -267052.9564 -222180.0853 161.7626 380.5831 -2698.3696 921491.4634 380.5831 -2698.3696
ENERGY: 147 19349.0815 19284.4051 5776.1299 195.3841 -331633.2792 20843.7953 0.0000 0.0000 43729.9299 -222454.5535 159.0775 -266184.4833 -222180.7856 159.0775 12.4494 -2697.6201 921491.4634 12.4494 -2697.6201
ENERGY: 148 21731.1609 19240.1450 5775.1361 195.0156 -332748.3460 20852.0477 0.0000 0.0000 42647.1434 -222307.6971 155.1386 -264954.8405 -222173.9041 155.1386 -1313.5162 -2742.2255 921491.4634 -1313.5162 -2742.2255
ENERGY: 149 22154.0983 19476.6231 5771.6403 193.9272 -333952.9656 20853.5364 0.0000 0.0000 43165.2620 -222337.8783 157.0234 -265503.1404 -222149.8011 157.0234 -2998.4812 -2814.2281 921491.4634 -2998.4812 -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 21015.8994 19956.3834 5767.3089 192.0924 -334899.3755 20845.5771 0.0000 0.0000 44606.5898 -222515.5245 162.2665 -267122.1142 -222153.2666 162.2665 -4472.9374 -2881.9210 921491.4634 -4472.9374 -2881.9210
ENERGY: 151 20656.1101 20586.9276 5763.7530 189.5631 -335303.4338 20835.7247 0.0000 0.0000 44710.6379 -222560.7175 162.6450 -267271.3554 -222155.1379 162.6450 -5407.8406 -2907.6330 921491.4634 -5407.8406 -2907.6330
ENERGY: 152 21757.0223 21203.4203 5761.8055 186.4838 -335072.1087 20820.7501 0.0000 0.0000 42914.6706 -222427.9562 156.1118 -265342.6267 -222175.0513 156.1118 -5552.0271 -2878.0876 921491.4634 -5552.0271 -2878.0876
ENERGY: 153 22396.4536 21618.6022 5761.5688 183.0547 -334307.6859 20787.1625 0.0000 0.0000 41296.2811 -222264.5629 150.2245 -263560.8441 -222152.0202 150.2245 -4765.4776 -2800.4121 921491.4634 -4765.4776 -2800.4121
ENERGY: 154 20952.1343 21640.3347 5761.9239 179.5647 -333344.9134 20735.3659 0.0000 0.0000 41746.1292 -222329.4606 151.8609 -264075.5898 -222148.7913 151.8609 -3178.1874 -2707.3606 921491.4634 -3178.1874 -2707.3606
ENERGY: 155 18734.5491 21249.5940 5761.4993 176.3183 -332564.0954 20691.4724 0.0000 0.0000 43448.4575 -222502.2049 158.0535 -265950.6624 -222145.9852 158.0535 -1408.3063 -2623.9032 921491.4634 -1408.3063 -2623.9032
ENERGY: 156 18312.4484 20599.9074 5758.8570 173.6449 -332218.9146 20684.3830 0.0000 0.0000 44137.5523 -222552.1217 160.5603 -266689.6740 -222166.8046 160.5603 -219.5096 -2571.5313 921491.4634 -219.5096 -2571.5313
ENERGY: 157 20043.0837 19943.2666 5753.0947 171.8900 -332363.0658 20715.7865 0.0000 0.0000 43325.6935 -222410.2508 157.6070 -265735.9444 -222155.5007 157.6070 -38.8544 -2554.7665 921491.4634 -38.8544 -2554.7665
ENERGY: 158 21695.0847 19425.3239 5743.5667 171.3409 -332829.8101 20761.5805 0.0000 0.0000 42713.6822 -222319.2313 155.3806 -265032.9135 -222157.3218 155.3806 -715.5937 -2586.7969 921491.4634 -715.5937 -2586.7969
ENERGY: 159 21695.6537 19084.6409 5730.9315 172.1899 -333376.4006 20800.7930 0.0000 0.0000 43483.6005 -222408.5911 158.1814 -265892.1916 -222160.0967 158.1814 -1882.1014 -2660.7875 921491.4634 -1882.1014 -2660.7875
TIMING: 160 CPU: 76.7033, 0.471392/step Wall: 76.7033, 0.471392/step, 0.0445204 hours remaining, 3222.160156 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 21093.2844 18859.3046 5717.0749 174.4916 -333735.9156 20833.5472 0.0000 0.0000 44515.8597 -222542.3532 161.9365 -267058.2129 -222175.6785 161.9365 -3202.8706 -2752.7604 921491.4634 -3202.8706 -2752.7604
ENERGY: 161 21561.6003 18685.5959 5704.9781 178.2042 -333710.7598 20865.7133 0.0000 0.0000 44220.7114 -222493.9565 160.8628 -266714.6680 -222160.9737 160.8628 -4385.1102 -2823.4851 921491.4634 -4385.1102 -2823.4851
ENERGY: 162 22512.8125 18508.1492 5697.2826 183.0024 -333202.6496 20887.8857 0.0000 0.0000 43070.6069 -222342.9103 156.6790 -265413.5172 -222161.4905 156.6790 -5004.1553 -2859.8870 921491.4634 -5004.1553 -2859.8870
ENERGY: 163 21937.9851 18346.8656 5696.1509 188.4544 -332368.8223 20884.6196 0.0000 0.0000 43005.6963 -222309.0504 156.4429 -265314.7467 -222160.7800 156.4429 -4776.8218 -2868.7270 921491.4634 -4776.8218 -2868.7270
ENERGY: 164 19652.8065 18261.0399 5702.5306 194.0206 -331567.4468 20861.9109 0.0000 0.0000 44426.5346 -222468.6037 161.6115 -266895.1382 -222170.9032 161.6115 -3836.1731 -2870.4448 921491.4634 -3836.1731 -2870.4448
ENERGY: 165 18074.0952 18343.8149 5716.1638 199.2019 -331183.0464 20849.6743 0.0000 0.0000 45425.8565 -222574.2399 165.2468 -268000.0964 -222153.1697 165.2468 -2737.5184 -2867.1446 921491.4634 -2737.5184 -2867.1446
ENERGY: 166 18979.7069 18650.1653 5734.9735 203.3281 -331407.1001 20870.8940 0.0000 0.0000 44483.6890 -222484.3434 161.8194 -266968.0324 -222151.2326 161.8194 -1964.3635 -2870.3839 921491.4634 -1964.3635 -2870.3839
ENERGY: 167 21026.8307 19216.2867 5755.9248 205.8794 -332212.1861 20917.6389 0.0000 0.0000 42775.8063 -222313.8194 155.6066 -265089.6257 -222150.5297 155.6066 -1671.2499 -2889.5868 921491.4634 -1671.2499 -2889.5868
ENERGY: 168 21619.4182 19999.6889 5775.3367 206.4584 -333382.4927 20963.4338 0.0000 0.0000 42492.3351 -222325.8216 154.5754 -264818.1567 -222149.7707 154.5754 -1735.9906 -2933.5976 921491.4634 -1735.9906 -2933.5976
ENERGY: 169 20648.4666 20870.4069 5789.9166 204.9287 -334596.5072 20994.5723 0.0000 0.0000 43600.1911 -222488.0251 158.6055 -266088.2161 -222133.5315 158.6055 -2095.8777 -2988.7947 921491.4634 -2095.8777 -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 20485.0015 21574.3801 5797.0542 201.1981 -335480.2503 21017.8094 0.0000 0.0000 43834.2689 -222570.5381 159.4570 -266404.8070 -222135.2420 159.4570 -2696.1968 -3030.4961 921491.4634 -2696.1968 -3030.4961
ENERGY: 171 22225.3642 21884.1726 5796.1347 195.5169 -335757.0015 21036.7488 0.0000 0.0000 42205.8540 -222413.2104 153.5333 -264619.0644 -222135.5891 153.5333 -3373.1626 -3035.3578 921491.4634 -3373.1626 -3035.3578
ENERGY: 172 23612.5241 21689.2905 5788.4217 188.3823 -335345.7508 21036.2039 0.0000 0.0000 40787.7258 -222243.2026 148.3745 -263030.9284 -222132.3042 148.3745 -3754.4378 -3004.4812 921491.4634 -3754.4378 -3004.4812
ENERGY: 173 22089.5490 21081.4671 5776.7002 180.5475 -334414.6777 21003.0505 0.0000 0.0000 41986.3987 -222296.9647 152.7350 -264283.3634 -222121.1461 152.7350 -3608.5984 -2944.3814 921491.4634 -3608.5984 -2944.3814
ENERGY: 174 18699.8472 20250.6917 5763.7521 172.7179 -333314.9342 20954.5022 0.0000 0.0000 44924.4954 -222548.9278 163.4230 -267473.4232 -222120.6679 163.4230 -3086.0085 -2871.4631 921491.4634 -3086.0085 -2871.4631
ENERGY: 175 17219.9375 19455.5736 5752.1494 165.6559 -332464.6996 20928.3118 0.0000 0.0000 46291.0145 -222652.0570 168.3940 -268943.0715 -222120.1886 168.3940 -2676.4054 -2794.4451 921491.4634 -2676.4054 -2794.4451
ENERGY: 176 19195.1039 18891.7630 5743.5896 160.0071 -332124.2127 20943.2095 0.0000 0.0000 44722.5121 -222468.0275 162.6882 -267190.5396 -222127.3367 162.6882 -2658.3220 -2727.5044 921491.4634 -2658.3220 -2727.5044
ENERGY: 177 21863.3196 18664.1735 5738.9484 156.2659 -332371.2411 20981.6518 0.0000 0.0000 42714.2626 -222252.6193 155.3827 -264966.8819 -222125.5134 155.3827 -2870.6846 -2681.8089 921491.4634 -2870.6846 -2681.8089
ENERGY: 178 21917.7901 18733.9559 5737.6245 154.5770 -332975.2975 21015.2133 0.0000 0.0000 43101.1546 -222314.9822 156.7902 -265416.1368 -222126.1319 156.7902 -2936.2257 -2665.7683 921491.4634 -2936.2257 -2665.7683
ENERGY: 179 20058.5721 19018.0839 5738.2698 154.9022 -333648.1818 21038.3004 0.0000 0.0000 45070.9165 -222569.1369 163.9556 -267640.0534 -222127.1791 163.9556 -2805.2709 -2668.3444 921491.4634 -2805.2709 -2668.3444
TIMING: 180 CPU: 86.1186, 0.470763/step Wall: 86.1186, 0.470763/step, 0.0418456 hours remaining, 3222.296875 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 19770.2944 19384.7963 5738.8341 156.9935 -334084.3523 21065.2916 0.0000 0.0000 45324.2215 -222643.9209 164.8771 -267968.1424 -222142.6342 164.8771 -2684.8630 -2671.3560 921491.4634 -2684.8630 -2671.3560
ENERGY: 181 22122.8095 19693.8082 5737.3497 160.4696 -334134.1965 21097.1422 0.0000 0.0000 42906.0430 -222416.5743 156.0804 -265322.6173 -222134.4679 156.0804 -2655.0378 -2656.7563 921491.4634 -2655.0378 -2656.7563
ENERGY: 182 23922.3456 19800.0771 5732.0748 164.8150 -333691.2980 21109.5294 0.0000 0.0000 40770.0181 -222192.4381 148.3101 -262962.4562 -222132.7632 148.3101 -2461.5985 -2635.7203 921491.4634 -2461.5985 -2635.7203
ENERGY: 183 22149.3485 19677.1533 5722.7616 169.5349 -332921.8733 21084.4911 0.0000 0.0000 41834.8235 -222283.7604 152.1836 -264118.5840 -222131.2587 152.1836 -1990.8044 -2626.5157 921491.4634 -1990.8044 -2626.5157
ENERGY: 184 18376.8755 19424.9914 5710.5468 174.1844 -332181.9078 21042.4479 0.0000 0.0000 44880.5528 -222572.3089 163.2631 -267452.8617 -222144.6140 163.2631 -1576.6174 -2645.2274 921491.4634 -1576.6174 -2645.2274
ENERGY: 185 16957.7744 19234.6873 5697.7241 178.4155 -331895.6959 21023.9443 0.0000 0.0000 46149.4988 -222653.6516 167.8792 -268803.1504 -222128.1654 167.8792 -1752.9882 -2679.2077 921491.4634 -1752.9882 -2679.2077
ENERGY: 186 19266.0406 19234.9571 5686.4352 181.9571 -332240.0936 21043.7459 0.0000 0.0000 44391.5888 -222435.3689 161.4844 -266826.9577 -222129.2886 161.4844 -2596.4732 -2731.4263 921491.4634 -2596.4732 -2731.4263
ENERGY: 187 22073.2968 19471.4303 5678.7398 184.6336 -333156.1127 21076.9265 0.0000 0.0000 42449.0057 -222222.0799 154.4178 -264671.0856 -222130.9078 154.4178 -3641.8537 -2802.0867 921491.4634 -3641.8537 -2802.0867
ENERGY: 188 22101.1831 19886.6773 5676.0119 186.3502 -334382.7611 21093.9045 0.0000 0.0000 43113.1617 -222325.4723 156.8338 -265438.6340 -222135.3905 156.8338 -4316.2656 -2887.0591 921491.4634 -4316.2656 -2887.0591
ENERGY: 189 20394.2464 20391.8602 5678.8863 187.1154 -335558.5039 21096.5840 0.0000 0.0000 45245.6389 -222564.1728 164.5912 -267809.8117 -222116.4320 164.5912 -4451.6372 -2950.0786 921491.4634 -4451.6372 -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 20342.0728 20848.4448 5686.3597 187.0164 -336318.7430 21106.5487 0.0000 0.0000 45533.2635 -222615.0371 165.6375 -268148.3006 -222116.1587 165.6375 -4141.9211 -2962.8209 921491.4634 -4141.9211 -2962.8209
ENERGY: 191 22534.8506 21157.2826 5696.5257 186.2614 -336419.5248 21124.8644 0.0000 0.0000 43330.7337 -222389.0063 157.6253 -265719.7401 -222114.1137 157.6253 -3471.5976 -2915.5481 921491.4634 -3471.5976 -2915.5481
ENERGY: 192 23768.4829 21244.3747 5706.8010 185.1520 -335814.4789 21125.1404 0.0000 0.0000 41560.2539 -222224.2739 151.1848 -263784.5278 -222108.6416 151.1848 -2412.4654 -2830.7902 921491.4634 -2412.4654 -2830.7902
ENERGY: 193 21710.8593 21097.1073 5714.9848 184.0569 -334711.3255 21092.9042 0.0000 0.0000 42578.8350 -222332.5780 154.8901 -264911.4130 -222093.8901 154.8901 -1181.4693 -2735.1546 921491.4634 -1181.4693 -2735.1546
ENERGY: 194 18383.3648 20711.5282 5719.3482 183.2863 -333492.4629 21054.1040 0.0000 0.0000 44867.8137 -222573.0177 163.2168 -267440.8314 -222092.1686 163.2168 -314.8314 -2651.4482 921491.4634 -314.8314 -2651.4482
ENERGY: 195 17581.7011 20169.9816 5719.7968 183.0839 -332603.8306 21048.2209 0.0000 0.0000 45307.7486 -222593.2978 164.8171 -267901.0463 -222091.6059 164.8171 -398.0877 -2592.7756 921491.4634 -398.0877 -2592.7756
ENERGY: 196 19755.8662 19594.9320 5717.4229 183.5644 -332319.6950 21082.8579 0.0000 0.0000 43603.6156 -222381.4360 158.6180 -265985.0516 -222096.3126 158.6180 -1480.5940 -2574.8092 921491.4634 -1480.5940 -2574.8092
ENERGY: 197 21700.3671 19122.7580 5714.1451 184.7200 -332668.2731 21129.4587 0.0000 0.0000 42574.3656 -222242.4586 154.8738 -264816.8242 -222086.7179 154.8738 -3040.7438 -2596.5494 921491.4634 -3040.7438 -2596.5494
ENERGY: 198 21224.0062 18800.3005 5711.3574 186.3640 -333385.4998 21161.1533 0.0000 0.0000 43911.2865 -222391.0319 159.7372 -266302.3184 -222090.4390 159.7372 -4381.6810 -2646.7680 921491.4634 -4381.6810 -2646.7680
ENERGY: 199 20113.4050 18634.4039 5710.3429 188.2374 -334151.8587 21182.1777 0.0000 0.0000 45722.9589 -222600.3329 166.3276 -268323.2918 -222093.2749 166.3276 -5152.2287 -2691.5412 921491.4634 -5152.2287 -2691.5412
LDB: ============= START OF LOAD BALANCING ============== 101.781
LDB: Largest compute 200 load 0.429035 is 1.2% of average load 36.601528
LDB: Average compute 0.051262 is 0.1% of average load 36.601528
LDB: TIME 101.783 LOAD: AVG 36.6015 MAX 37.7003 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3222.61 MB
LDB: TIME 101.785 LOAD: AVG 36.6015 MAX 37.5092 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 TorusLB MEM: 3222.61 MB
LDB: ============== END OF LOAD BALANCING =============== 101.787
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 101.79
Info: Initial time: 4 CPUs 0.471412 s/step 5.45615 days/ns 3223.75 MB memory
TIMING: 200 CPU: 95.5414, 0.471143/step Wall: 95.5414, 0.471143/step, 0.0392619 hours remaining, 3223.746094 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: 200 21073.6838 18595.6349 5711.8747 190.0258 -334670.2809 21209.9247 0.0000 0.0000 45319.1601 -222569.9769 164.8586 -267889.1370 -222114.5242 164.8586 -5241.8526 -2703.6813 921491.4634 -5241.8526 -2703.6813
ENERGY: 201 23380.1030 18674.3333 5716.2802 191.4189 -334751.7129 21239.1340 0.0000 0.0000 43222.4695 -222327.9740 157.2315 -265550.4435 -222100.1076 157.2315 -4546.2004 -2661.1900 921491.4634 -4546.2004 -2661.1900
ENERGY: 202 23622.8116 18850.8449 5722.5980 192.1474 -334305.3003 21243.2751 0.0000 0.0000 42432.5588 -222241.0645 154.3580 -264673.6233 -222096.8288 154.3580 -3005.0517 -2588.0013 921491.4634 -3005.0517 -2588.0013
ENERGY: 203 20743.8944 19130.0389 5729.2400 192.0764 -333501.9369 21215.8253 0.0000 0.0000 44059.6987 -222431.1632 160.2771 -266490.8619 -222093.6425 160.2771 -1046.8256 -2512.4435 921491.4634 -1046.8256 -2512.4435
ENERGY: 204 17862.6124 19486.9556 5734.1463 191.2124 -332722.2195 21188.8402 0.0000 0.0000 45629.4720 -222628.9807 165.9875 -268258.4527 -222116.7000 165.9875 452.9935 -2462.2929 921491.4634 452.9935 -2462.2929
ENERGY: 205 18189.0791 19868.9414 5735.7153 189.6741 -332398.2548 21197.9185 0.0000 0.0000 44690.7149 -222526.2115 162.5725 -267216.9264 -222099.8058 162.5725 731.8536 -2447.6353 921491.4634 731.8536 -2447.6353
ENERGY: 206 20668.8902 20170.9985 5732.9811 187.6404 -332716.3432 21241.8390 0.0000 0.0000 42439.0585 -222274.9354 154.3816 -264713.9939 -222100.3395 154.3816 -230.6568 -2488.2937 921491.4634 -230.6568 -2488.2937
ENERGY: 207 21693.8033 20338.2890 5726.5434 185.3060 -333603.9790 21289.9000 0.0000 0.0000 42143.6915 -222226.4457 153.3072 -264370.1372 -222103.0930 153.3072 -1896.3479 -2585.9683 921491.4634 -1896.3479 -2585.9683
ENERGY: 208 20293.2704 20371.8903 5718.1572 182.8654 -334789.2379 21322.2409 0.0000 0.0000 44428.6271 -222472.1866 161.6191 -266900.8137 -222122.6315 161.6191 -3669.0644 -2719.7952 921491.4634 -3669.0644 -2719.7952
ENERGY: 209 19428.8172 20325.0059 5710.3389 180.5135 -335910.2415 21349.5043 0.0000 0.0000 46273.6801 -222642.3816 168.3309 -268916.0617 -222106.7901 168.3309 -5197.7275 -2836.6306 921491.4634 -5197.7275 -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 21385.1736 20194.2569 5705.3139 178.4614 -336615.7769 21385.1095 0.0000 0.0000 45251.4335 -222516.0282 164.6123 -267767.4617 -222108.2017 164.6123 -6091.3663 -2896.2627 921491.4634 -6091.3663 -2896.2627
ENERGY: 211 24099.1928 19985.8632 5704.9373 176.9105 -336667.8927 21415.1476 0.0000 0.0000 43031.7286 -222254.1129 156.5376 -265285.8415 -222106.8542 156.5376 -5900.2977 -2885.1010 921491.4634 -5900.2977 -2885.1010
ENERGY: 212 23739.2708 19730.8222 5710.0295 176.0352 -336013.6224 21412.5982 0.0000 0.0000 42995.1639 -222249.7025 156.4046 -265244.8664 -222104.2317 156.4046 -4424.1001 -2820.3210 921491.4634 -4424.1001 -2820.3210
ENERGY: 213 20150.2159 19524.5248 5720.1722 175.9508 -334874.6440 21380.5551 0.0000 0.0000 45418.7806 -222504.4446 165.2210 -267923.2252 -222097.3833 165.2210 -2174.3115 -2725.0841 921491.4634 -2174.3115 -2725.0841
ENERGY: 214 17315.5528 19421.7448 5733.3059 176.6827 -333645.3933 21358.4485 0.0000 0.0000 46958.4703 -222681.1884 170.8220 -269639.6586 -222093.7406 170.8220 -143.6684 -2626.0578 921491.4634 -143.6684 -2626.0578
ENERGY: 215 18210.5055 19441.9743 5746.5772 178.1492 -332787.3320 21379.5595 0.0000 0.0000 45302.6746 -222527.8915 164.7987 -267830.5662 -222091.0446 164.7987 784.0015 -2554.0368 921491.4634 784.0015 -2554.0368
ENERGY: 216 20973.4717 19522.5061 5756.9571 180.1770 -332560.1062 21436.4835 0.0000 0.0000 42442.1789 -222248.3318 154.3930 -264690.5107 -222073.6156 154.3930 420.9900 -2541.5429 921491.4634 420.9900 -2541.5429
ENERGY: 217 21778.3868 19581.4820 5762.2416 182.5517 -333010.6759 21497.2705 0.0000 0.0000 41983.6751 -222225.0683 152.7251 -264208.7434 -222064.4465 152.7251 -882.1701 -2598.7244 921491.4634 -882.1701 -2598.7244
ENERGY: 218 20165.9159 19540.0890 5761.2415 184.9927 -333856.1148 21546.6560 0.0000 0.0000 44178.6837 -222478.5361 160.7099 -266657.2197 -222068.8155 160.7099 -2628.0654 -2703.9747 921491.4634 -2628.0654 -2703.9747
ENERGY: 219 19429.8642 19413.3931 5754.3577 187.2447 -334778.0710 21596.8808 0.0000 0.0000 45751.9298 -222644.4008 166.4329 -268396.3305 -222073.1720 166.4329 -4457.7334 -2810.5237 921491.4634 -4457.7334 -2810.5237
TIMING: 220 CPU: 104.973, 0.471573/step Wall: 104.973, 0.471573/step, 0.0366779 hours remaining, 3223.746094 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: 220 21580.9145 19260.1136 5743.1672 189.1021 -335473.8429 21655.3184 0.0000 0.0000 44539.5739 -222505.6533 162.0227 -267045.2272 -222092.6287 162.0227 -5898.3511 -2876.6576 921491.4634 -5898.3511 -2876.6576
ENERGY: 221 24234.7391 19146.8278 5730.1601 190.4777 -335718.7272 21699.4244 0.0000 0.0000 42467.0190 -222250.0791 154.4833 -264717.0981 -222077.7833 154.4833 -6342.7096 -2884.3551 921491.4634 -6342.7096 -2884.3551
ENERGY: 222 23735.1223 19085.7307 5717.7679 191.2893 -335388.9910 21700.3076 0.0000 0.0000 42702.0391 -222256.7341 155.3383 -264958.7732 -222075.6636 155.3383 -5368.7277 -2838.7016 921491.4634 -5368.7277 -2838.7016
ENERGY: 223 20286.4335 19110.8425 5708.3528 191.5578 -334633.3909 21665.5242 0.0000 0.0000 45168.7534 -222501.9267 164.3115 -267670.6801 -222072.2455 164.3115 -3322.8074 -2753.9474 921491.4634 -3322.8074 -2753.9474
ENERGY: 224 17721.9817 19276.3017 5703.4615 191.3517 -333831.1556 21637.4892 0.0000 0.0000 46650.8782 -222649.6915 169.7031 -269300.5697 -222098.2845 169.7031 -1151.0968 -2650.6854 921491.4634 -1151.0968 -2650.6854
ENERGY: 225 18451.5609 19639.7348 5703.5482 190.8346 -333424.4646 21647.4588 0.0000 0.0000 45301.5807 -222489.7467 164.7947 -267791.3274 -222079.9378 164.7947 226.2573 -2563.9720 921491.4634 226.2573 -2563.9720
ENERGY: 226 20569.7733 20147.6375 5707.2430 190.0457 -333606.5694 21686.9380 0.0000 0.0000 43034.1679 -222270.7642 156.5465 -265304.9321 -222078.6802 156.5465 530.9032 -2526.3323 921491.4634 530.9032 -2526.3323
ENERGY: 227 21011.1677 20670.4533 5712.3895 189.0769 -334317.7221 21728.2283 0.0000 0.0000 42721.7946 -222284.6118 155.4101 -265006.4064 -222080.2096 155.4101 -104.6491 -2553.6074 921491.4634 -104.6491 -2553.6074
ENERGY: 228 19866.2930 21035.8345 5716.6482 188.0080 -335312.4268 21761.2923 0.0000 0.0000 44242.5386 -222501.8122 160.9422 -266744.3508 -222102.7891 160.9422 -1440.0184 -2625.9673 921491.4634 -1440.0184 -2625.9673
ENERGY: 229 19874.0815 21137.5588 5718.5477 187.0043 -336264.4469 21796.8119 0.0000 0.0000 44976.5837 -222573.8589 163.6124 -267550.4426 -222086.0488 163.6124 -3234.4609 -2710.7215 921491.4634 -3234.4609 -2710.7215
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 230 21999.2457 20926.2539 5717.1889 185.9786 -336838.6565 21834.6450 0.0000 0.0000 43751.0552 -222424.2892 159.1543 -266175.3444 -222088.6907 159.1543 -4902.3781 -2766.0557 921491.4634 -4902.3781 -2766.0557
ENERGY: 231 23806.6618 20470.3273 5713.0793 184.9073 -336794.0752 21849.7233 0.0000 0.0000 42506.4015 -222262.9746 154.6266 -264769.3761 -222089.4820 154.6266 -5730.6842 -2773.7615 921491.4634 -5730.6842 -2773.7615
ENERGY: 232 22812.6530 19886.6602 5707.7133 183.7520 -336072.1015 21820.0135 0.0000 0.0000 43315.5695 -222345.7401 157.5701 -265661.3095 -222098.2754 157.5701 -5301.5936 -2731.4986 921491.4634 -5301.5936 -2731.4986
ENERGY: 233 20035.6403 19318.2043 5703.4910 182.6157 -334889.2830 21760.7376 0.0000 0.0000 45350.0989 -222538.4952 164.9712 -267888.5941 -222089.6821 164.9712 -3899.2115 -2646.7386 921491.4634 -3899.2115 -2646.7386
ENERGY: 234 18553.6065 18856.0075 5702.3325 181.3395 -333642.4871 21712.9298 0.0000 0.0000 46049.0874 -222587.1838 167.5139 -268636.2712 -222086.3329 167.5139 -2187.7191 -2534.9736 921491.4634 -2187.7191 -2534.9736
ENERGY: 235 19419.0965 18603.4160 5705.8180 179.9133 -332789.1748 21702.6095 0.0000 0.0000 44750.4959 -222427.8256 162.7900 -267178.3215 -222083.1203 162.7900 -820.1735 -2429.4348 921491.4634 -820.1735 -2429.4348
ENERGY: 236 20566.0777 18629.0999 5714.2865 178.3391 -332585.8844 21721.5012 0.0000 0.0000 43477.4015 -222299.1785 158.1588 -265776.5800 -222073.0117 158.1588 -108.6482 -2371.7043 921491.4634 -108.6482 -2371.7043
ENERGY: 237 20196.0058 18940.2029 5726.8243 176.7459 -333068.3183 21749.0156 0.0000 0.0000 43898.3781 -222381.1457 159.6902 -266279.5238 -222063.3603 159.6902 -172.1588 -2373.2011 921491.4634 -172.1588 -2373.2011
ENERGY: 238 19419.4414 19404.0882 5740.6977 175.0128 -333964.3150 21778.9043 0.0000 0.0000 44901.2438 -222544.9268 163.3384 -267446.1706 -222065.9775 163.3384 -987.6014 -2425.5309 921491.4634 -987.6014 -2425.5309
ENERGY: 239 20428.8618 19846.5438 5752.8836 173.1946 -334966.8376 21816.7508 0.0000 0.0000 44416.4635 -222532.1395 161.5749 -266948.6029 -222068.9823 161.5749 -2385.1782 -2499.0795 921491.4634 -2385.1782 -2499.0795
TIMING: 240 CPU: 114.39, 0.470843/step Wall: 114.39, 0.470843/step, 0.0340053 hours remaining, 3223.746094 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: 240 22861.0422 20119.9133 5760.6909 171.4213 -335766.3623 21854.4253 0.0000 0.0000 42641.4776 -222357.3918 155.1180 -264998.8694 -222074.0951 155.1180 -3844.9085 -2568.3895 921491.4634 -3844.9085 -2568.3895
ENERGY: 241 23920.0053 20195.4871 5762.7124 169.9828 -336129.3249 21865.1031 0.0000 0.0000 41957.8935 -222258.1406 152.6313 -264216.0341 -222063.9157 152.6313 -4724.4491 -2616.3452 921491.4634 -4724.4491 -2616.3452
ENERGY: 242 22110.7715 20111.8207 5758.5347 169.0441 -335904.8192 21831.0567 0.0000 0.0000 43526.8720 -222396.7194 158.3388 -265923.5914 -222063.5735 158.3388 -4623.1687 -2633.0912 921491.4634 -4623.1687 -2633.0912
ENERGY: 243 19462.3619 19969.6444 5749.3614 168.8705 -335233.7064 21770.4748 0.0000 0.0000 45537.0690 -222575.9244 165.6513 -268112.9934 -222061.6673 165.6513 -3760.4503 -2614.6991 921491.4634 -3760.4503 -2614.6991
ENERGY: 244 18822.2463 19849.3934 5737.4544 169.6534 -334482.6007 21720.5676 0.0000 0.0000 45629.1662 -222554.1194 165.9864 -268183.2856 -222078.7770 165.9864 -2667.7296 -2573.2149 921491.4634 -2667.7296 -2573.2149
ENERGY: 245 20148.2368 19811.7599 5725.7784 171.4559 -334087.5945 21701.2470 0.0000 0.0000 44168.5248 -222360.5917 160.6730 -266529.1165 -222068.6365 160.6730 -1771.6900 -2533.5454 921491.4634 -1771.6900 -2533.5454
ENERGY: 246 20878.5482 19853.7024 5716.8932 174.1558 -334213.1206 21705.0850 0.0000 0.0000 43600.4182 -222284.3178 158.6063 -265884.7360 -222067.4295 158.6063 -1173.7929 -2523.3912 921491.4634 -1173.7929 -2523.3912
ENERGY: 247 19868.5288 19979.6440 5712.7400 177.5412 -334802.1844 21719.8454 0.0000 0.0000 44912.1913 -222431.6937 163.3782 -267343.8849 -222068.1394 163.3782 -983.0001 -2552.5930 921491.4634 -983.0001 -2552.5930
ENERGY: 248 19035.4927 20164.4296 5713.8450 181.3144 -335623.1354 21746.4310 0.0000 0.0000 46185.9363 -222595.6864 168.0117 -268781.6226 -222090.3125 168.0117 -1359.1248 -2608.3065 921491.4634 -1359.1248 -2608.3065
ENERGY: 249 20484.3307 20353.6193 5719.1623 185.0800 -336433.0066 21788.9033 0.0000 0.0000 45370.8153 -222531.0957 165.0466 -267901.9110 -222082.9710 165.0466 -2308.0287 -2671.2385 921491.4634 -2308.0287 -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 23155.2057 20422.5256 5726.1009 188.5682 -336907.4408 21832.9289 0.0000 0.0000 43252.1659 -222329.9456 157.3395 -265582.1115 -222084.2877 157.3395 -3365.2095 -2722.3879 921491.4634 -3365.2095 -2722.3879
ENERGY: 251 24002.1398 20302.5996 5731.6573 191.5295 -336816.8446 21849.8673 0.0000 0.0000 42475.2393 -222263.8119 154.5132 -264739.0512 -222084.8988 154.5132 -3958.0338 -2753.0723 921491.4634 -3958.0338 -2753.0723
ENERGY: 252 21994.9040 20013.1598 5733.2541 193.8023 -336093.2674 21826.9295 0.0000 0.0000 43905.3721 -222425.8455 159.7157 -266331.2176 -222091.3304 159.7157 -3843.4680 -2758.0338 921491.4634 -3843.4680 -2758.0338
ENERGY: 253 19499.8636 19667.1121 5729.5496 195.2411 -334977.1803 21784.0536 0.0000 0.0000 45520.0192 -222581.3411 165.5893 -268101.3603 -222082.7204 165.5893 -3300.1271 -2735.8131 921491.4634 -3300.1271 -2735.8131
ENERGY: 254 19073.0880 19348.2295 5720.5008 195.9622 -333839.8795 21752.6524 0.0000 0.0000 45220.9195 -222528.5271 164.5013 -267749.4466 -222080.4685 164.5013 -2707.1335 -2696.1701 921491.4634 -2707.1335 -2696.1701
ENERGY: 255 20324.2311 19109.4101 5707.6062 196.0620 -333099.9230 21746.1515 0.0000 0.0000 43667.4212 -222349.0409 158.8501 -266016.4621 -222078.3975 158.8501 -2282.5424 -2662.7814 921491.4634 -2282.5424 -2662.7814
ENERGY: 256 20899.4410 18950.9577 5693.4518 195.6570 -332975.5971 21757.6847 0.0000 0.0000 43181.1612 -222297.2437 157.0812 -265478.4049 -222071.2739 157.0812 -2042.2409 -2664.5199 921491.4634 -2042.2409 -2664.5199
ENERGY: 257 20029.5654 18878.1872 5681.1759 194.7976 -333481.0039 21780.2419 0.0000 0.0000 44488.5469 -222428.4890 161.8371 -266917.0359 -222060.1683 161.8371 -2035.5363 -2692.1442 921491.4634 -2035.5363 -2692.1442
ENERGY: 258 19453.5869 18882.0665 5673.2911 193.6684 -334373.1545 21817.5077 0.0000 0.0000 45796.2578 -222556.7761 166.5942 -268353.0339 -222062.0607 166.5942 -2331.2330 -2737.1920 921491.4634 -2331.2330 -2737.1920
ENERGY: 259 20717.7711 18984.1028 5671.3007 192.3773 -335369.5277 21871.0066 0.0000 0.0000 45431.1555 -222501.8138 165.2661 -267932.9693 -222063.7305 165.2661 -2890.3672 -2780.4961 921491.4634 -2890.3672 -2780.4961
TIMING: 260 CPU: 123.798, 0.470412/step Wall: 123.798, 0.470412/step, 0.0313608 hours remaining, 3224.050781 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 22744.9544 19188.2461 5675.1876 191.0393 -336169.7727 21924.7893 0.0000 0.0000 44083.4305 -222362.1254 160.3634 -266445.5560 -222069.6811 160.3634 -3407.4794 -2810.9878 921491.4634 -3407.4794 -2810.9878
ENERGY: 261 23215.5572 19485.4654 5683.6413 189.7700 -336523.9797 21953.3902 0.0000 0.0000 43676.0234 -222320.1321 158.8814 -265996.1555 -222052.8234 158.8814 -3555.3694 -2822.8648 921491.4634 -3555.3694 -2822.8648
ENERGY: 262 21606.2722 19814.6776 5694.0656 188.7122 -336291.7855 21947.6074 0.0000 0.0000 44601.6346 -222438.8158 162.2485 -267040.4504 -222052.4321 162.2485 -3214.7558 -2810.4636 921491.4634 -3214.7558 -2810.4636
ENERGY: 263 19781.1227 20140.5622 5703.8103 187.9445 -335614.9709 21924.4740 0.0000 0.0000 45349.7771 -222527.2802 164.9700 -267877.0573 -222051.1545 164.9700 -2647.8113 -2773.3902 921491.4634 -2647.8113 -2773.3902
ENERGY: 264 19385.2259 20436.4305 5710.6950 187.5052 -334855.9508 21907.7772 0.0000 0.0000 44751.4783 -222476.8386 162.7936 -267228.3169 -222069.1981 162.7936 -2191.1924 -2723.5293 921491.4634 -2191.1924 -2723.5293
ENERGY: 265 19946.8415 20681.9926 5713.6241 187.4392 -334395.6629 21906.0163 0.0000 0.0000 43607.6374 -222352.1118 158.6326 -265959.7492 -222054.3369 158.6326 -2038.0572 -2683.6034 921491.4634 -2038.0572 -2683.6034
ENERGY: 266 20048.7899 20788.8701 5712.1327 187.6137 -334399.4576 21914.4805 0.0000 0.0000 43399.3797 -222348.1910 157.8750 -265747.5707 -222054.3632 157.8750 -2130.7241 -2664.5956 921491.4634 -2130.7241 -2664.5956
ENERGY: 267 19648.0907 20691.2678 5707.0583 187.8501 -334831.4855 21930.8374 0.0000 0.0000 44220.2168 -222446.1644 160.8610 -266666.3812 -222055.6582 160.8610 -2435.4236 -2662.6783 921491.4634 -2435.4236 -2662.6783
ENERGY: 268 19962.9163 20375.7516 5700.1930 187.9286 -335513.7449 21959.1258 0.0000 0.0000 44823.5376 -222504.2921 163.0557 -267327.8297 -222075.9872 163.0557 -2903.2126 -2658.6180 921491.4634 -2903.2126 -2658.6180
ENERGY: 269 21396.7816 19927.1702 5694.0390 187.7639 -336221.0661 21997.2161 0.0000 0.0000 44586.5098 -222431.5855 162.1935 -267018.0953 -222066.1970 162.1935 -3401.4130 -2647.2949 921491.4634 -3401.4130 -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 22620.1934 19450.9167 5690.3173 187.1618 -336650.6773 22028.8071 0.0000 0.0000 44308.0075 -222365.2734 161.1804 -266673.2809 -222067.0431 161.1804 -3583.3634 -2617.7582 921491.4634 -3583.3634 -2617.7582
ENERGY: 271 22345.5823 19078.8065 5690.0209 186.1610 -336571.7890 22035.2502 0.0000 0.0000 44829.4473 -222406.5208 163.0772 -267235.9681 -222066.8382 163.0772 -3261.2173 -2569.2621 921491.4634 -3261.2173 -2569.2621
ENERGY: 272 21021.5583 18896.0661 5692.8269 184.9335 -335921.4611 22015.0580 0.0000 0.0000 45607.7077 -222503.3106 165.9083 -268111.0183 -222081.1568 165.9083 -2551.9681 -2501.8803 921491.4634 -2551.9681 -2501.8803
ENERGY: 273 20123.2135 18932.9080 5697.5118 183.8526 -334925.7008 21985.5297 0.0000 0.0000 45502.7161 -222499.9691 165.5264 -268002.6852 -222069.0455 165.5264 -1837.1972 -2434.6759 921491.4634 -1837.1972 -2434.6759
ENERGY: 274 20074.7416 19121.4862 5701.6806 183.0070 -333931.6253 21965.2977 0.0000 0.0000 44478.5175 -222406.8947 161.8006 -266885.4123 -222066.8024 161.8006 -1366.5210 -2384.6633 921491.4634 -1366.5210 -2384.6633
ENERGY: 275 20005.4317 19374.0680 5703.3424 182.5376 -333318.5600 21960.8300 0.0000 0.0000 43741.9683 -222350.3820 159.1213 -266092.3503 -222065.7688 159.1213 -1269.7929 -2374.8868 921491.4634 -1269.7929 -2374.8868
ENERGY: 276 19401.8502 19594.7507 5701.2547 182.4904 -333292.1280 21971.0410 0.0000 0.0000 44028.5273 -222412.2137 160.1637 -266440.7411 -222072.9392 160.1637 -1580.1300 -2417.6040 921491.4634 -1580.1300 -2417.6040
ENERGY: 277 19149.2973 19724.7159 5695.5210 182.9396 -333864.3454 21997.2388 0.0000 0.0000 44632.8114 -222481.8215 162.3619 -267114.6329 -222061.0985 162.3619 -2311.7545 -2498.0544 921491.4634 -2311.7545 -2498.0544
ENERGY: 278 20199.4579 19713.7759 5686.9122 183.6585 -334821.1005 22041.3360 0.0000 0.0000 44532.2542 -222463.7059 161.9961 -266995.9601 -222063.4128 161.9961 -3254.8158 -2593.7696 921491.4634 -3254.8158 -2593.7696
ENERGY: 279 21984.3652 19593.9430 5677.5176 184.5187 -335888.5802 22096.4200 0.0000 0.0000 43975.0881 -222376.7276 159.9693 -266351.8158 -222065.2021 159.9693 -4044.3215 -2682.8389 921491.4634 -4044.3215 -2682.8389
TIMING: 280 CPU: 133.198, 0.470007/step Wall: 133.198, 0.470007/step, 0.0287227 hours remaining, 3224.050781 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 22859.3232 19458.4366 5670.0026 185.3899 -336752.6633 22145.1355 0.0000 0.0000 44066.7340 -222367.6415 160.3027 -266434.3755 -222073.4243 160.3027 -4286.3894 -2748.0546 921491.4634 -4286.3894 -2748.0546
ENERGY: 281 22172.5959 19445.1182 5667.0588 186.2206 -337154.6802 22172.1192 0.0000 0.0000 45063.2425 -222448.3249 163.9277 -267511.5674 -222064.8515 163.9277 -3881.2951 -2782.5902 921491.4634 -3881.2951 -2782.5902
ENERGY: 282 20943.7897 19615.5379 5669.9796 186.8360 -336942.5033 22176.7655 0.0000 0.0000 45823.3372 -222526.2574 166.6927 -268349.5946 -222063.3312 166.6927 -2992.3269 -2779.3668 921491.4634 -2992.3269 -2779.3668
ENERGY: 283 20432.1059 19966.6615 5678.8137 187.1634 -336251.9199 22171.0649 0.0000 0.0000 45328.8522 -222487.2583 164.8939 -267816.1105 -222060.8456 164.8939 -2008.7734 -2748.2306 921491.4634 -2008.7734 -2748.2306
ENERGY: 284 20506.3998 20401.8822 5692.0830 187.1346 -335412.6299 22166.2910 0.0000 0.0000 44071.4482 -222387.3911 160.3198 -266458.8393 -222061.5536 160.3198 -1267.2788 -2712.3901 921491.4634 -1267.2788 -2712.3901
ENERGY: 285 20203.3287 20789.9629 5707.3564 186.7145 -334827.1965 22167.0166 0.0000 0.0000 43418.2633 -222354.5541 157.9437 -265772.8174 -222053.5963 157.9437 -1010.8436 -2700.0819 921491.4634 -1010.8436 -2700.0819
ENERGY: 286 19396.6309 20966.5623 5721.5031 185.8229 -334658.1149 22176.6864 0.0000 0.0000 43785.6884 -222425.2209 159.2803 -266210.9093 -222054.0578 159.2803 -1306.7501 -2717.2846 921491.4634 -1306.7501 -2717.2846
ENERGY: 287 19176.1191 20856.7823 5731.9346 184.4714 -334918.1482 22200.2911 0.0000 0.0000 44282.9440 -222485.6055 161.0892 -266768.5495 -222055.7249 161.0892 -2148.9613 -2753.3343 921491.4634 -2148.9613 -2753.3343
ENERGY: 288 20263.2090 20475.2852 5736.9557 182.7335 -335468.3151 22237.9038 0.0000 0.0000 44116.9906 -222455.2372 160.4855 -266572.2278 -222066.9050 160.4855 -3310.5880 -2790.1553 921491.4634 -3310.5880 -2790.1553
ENERGY: 289 21886.4837 19928.6979 5736.1905 180.7560 -336126.9124 22279.0691 0.0000 0.0000 43733.4513 -222382.2638 159.0903 -266115.7152 -222062.2721 159.0903 -4368.9815 -2809.8749 921491.4634 -4368.9815 -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 22615.9846 19325.5267 5730.3279 178.6973 -336571.4574 22308.2175 0.0000 0.0000 44027.4235 -222385.2799 160.1597 -266412.7034 -222063.4681 160.1597 -4815.3287 -2796.0389 921491.4634 -4815.3287 -2796.0389
ENERGY: 291 22115.7702 18802.2910 5721.4122 176.7646 -336554.3556 22315.5631 0.0000 0.0000 44963.0866 -222459.4680 163.5634 -267422.5545 -222063.1771 163.5634 -4450.6672 -2738.1107 921491.4634 -4450.6672 -2738.1107
ENERGY: 292 21262.5908 18472.4016 5712.2431 175.1751 -335987.2698 22302.8785 0.0000 0.0000 45560.3454 -222501.6354 165.7360 -268061.9807 -222072.5160 165.7360 -3435.4154 -2639.3512 921491.4634 -3435.4154 -2639.3512
ENERGY: 293 20783.4660 18411.7342 5705.7252 174.1484 -335092.9704 22279.1182 0.0000 0.0000 45283.4160 -222455.3624 164.7286 -267738.7784 -222061.5453 164.7286 -2166.7334 -2517.2544 921491.4634 -2166.7334 -2517.2544
ENERGY: 294 20398.6127 18589.6436 5703.5791 173.8101 -334179.1784 22254.0800 0.0000 0.0000 44662.2337 -222397.2192 162.4689 -267059.4529 -222058.8850 162.4689 -1006.6040 -2405.5592 921491.4634 -1006.6040 -2405.5592
ENERGY: 295 19706.6742 18924.3582 5706.2255 174.2141 -333602.5014 22236.6569 0.0000 0.0000 44449.5912 -222404.7813 161.6954 -266854.3725 -222057.5860 161.6954 -311.5564 -2335.1538 921491.4634 -311.5564 -2335.1538
ENERGY: 296 19122.8992 19301.4532 5712.5929 175.3096 -333576.4724 22236.1190 0.0000 0.0000 44573.6029 -222454.4957 162.1465 -267028.0987 -222067.3936 162.1465 -347.2083 -2322.9739 921491.4634 -347.2083 -2322.9739
ENERGY: 297 19439.7491 19641.8017 5720.7182 176.9777 -334148.9753 22258.2525 0.0000 0.0000 44466.2678 -222445.2084 161.7561 -266911.4762 -222050.8185 161.7561 -1189.5388 -2359.0875 921491.4634 -1189.5388 -2359.0875
ENERGY: 298 20578.5048 19886.6664 5727.8935 178.9488 -335137.5239 22299.1411 0.0000 0.0000 44067.5344 -222398.8349 160.3056 -266466.3693 -222053.6273 160.3056 -2519.0815 -2427.9309 921491.4634 -2519.0815 -2427.9309
ENERGY: 299 21598.9657 20050.9660 5731.9440 180.9390 -336266.8204 22346.0658 0.0000 0.0000 43977.6322 -222380.3076 159.9785 -266357.9398 -222056.3726 159.9785 -3820.1265 -2506.2687 921491.4634 -3820.1265 -2506.2687
LDB: ============= START OF LOAD BALANCING ============== 148.865
LDB: Largest compute 200 load 0.520254 is 1.1% of average load 45.635819
LDB: Average compute 0.063916 is 0.1% of average load 45.635819
LDB: TIME 148.867 LOAD: AVG 45.6358 MAX 47.0745 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3224.25 MB
LDB: TIME 148.867 LOAD: AVG 45.6358 MAX 47.0745 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 RefineTorusLB MEM: 3224.25 MB
LDB: TIME 148.884 LOAD: AVG 45.6358 MAX 46.1418 PROXIES: TOTAL 113 MAXPE 29 MAXPATCH 1 RefineTorusLB MEM: 3224.25 MB
LDB: ============== END OF LOAD BALANCING =============== 148.885
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 148.886
Info: Initial time: 4 CPUs 0.470491 s/step 5.4455 days/ns 3224.25 MB memory
TIMING: 300 CPU: 142.613, 0.470723/step Wall: 142.613, 0.470723/step, 0.0261513 hours remaining, 3224.250000 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 21869.9883 20174.1889 5731.6695 182.6816 -337209.9034 22385.4780 0.0000 0.0000 44423.7997 -222442.0974 161.6016 -266865.8971 -222076.5870 161.6016 -4600.9410 -2563.6019 921491.4634 -4600.9410 -2563.6019
ENERGY: 301 21754.7697 20299.7852 5727.3852 184.0330 -337665.1003 22409.6626 0.0000 0.0000 44817.7468 -222471.7176 163.0346 -267289.4644 -222059.2470 163.0346 -4657.8464 -2584.2293 921491.4634 -4657.8464 -2584.2293
ENERGY: 302 21723.0646 20395.7908 5720.2599 184.8676 -337483.0154 22416.9292 0.0000 0.0000 44599.2671 -222442.8362 162.2399 -267042.1033 -222057.3401 162.2399 -3958.8648 -2554.2736 921491.4634 -3958.8648 -2554.2736
ENERGY: 303 21512.5327 20430.0801 5712.5286 185.2198 -336784.9551 22409.2048 0.0000 0.0000 44154.6911 -222380.6981 160.6226 -266535.3892 -222054.2090 160.6226 -2717.2716 -2487.9822 921491.4634 -2717.2716 -2487.9822
ENERGY: 304 20579.5055 20379.6044 5706.6112 185.2163 -335895.7341 22392.3087 0.0000 0.0000 44259.5533 -222392.9347 161.0041 -266652.4881 -222063.7235 161.0041 -1310.8207 -2411.5370 921491.4634 -1310.8207 -2411.5370
ENERGY: 305 19294.2488 20267.1925 5704.5649 185.0761 -335184.3674 22377.9875 0.0000 0.0000 44903.5553 -222451.7423 163.3468 -267355.2976 -222049.0627 163.3468 -285.4663 -2359.8439 921491.4634 -285.4663 -2359.8439
ENERGY: 306 18813.6234 20091.4460 5706.8791 184.8700 -334861.4712 22380.1169 0.0000 0.0000 45195.6071 -222488.9285 164.4092 -267684.5357 -222048.9450 164.4092 -34.4474 -2342.9900 921491.4634 -34.4474 -2342.9900
ENERGY: 307 19699.8292 19880.2869 5712.8835 184.6555 -334994.2779 22404.6079 0.0000 0.0000 44676.1364 -222435.8786 162.5195 -267112.0150 -222050.4561 162.5195 -686.7125 -2362.0196 921491.4634 -686.7125 -2362.0196
ENERGY: 308 21066.5790 19666.1167 5720.7564 184.4262 -335495.7178 22443.3090 0.0000 0.0000 44039.4395 -222375.0910 160.2034 -266414.5305 -222060.2280 160.2034 -1960.6043 -2406.6006 921491.4634 -1960.6043 -2406.6006
ENERGY: 309 21696.0236 19507.1878 5728.2464 184.2113 -336171.4696 22480.8020 0.0000 0.0000 44190.3409 -222384.6576 160.7523 -266574.9985 -222050.0293 160.7523 -3383.0057 -2467.8899 921491.4634 -3383.0057 -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 21508.7276 19421.0238 5732.7586 183.9063 -336693.8608 22505.8455 0.0000 0.0000 44871.0067 -222470.5922 163.2284 -267341.5989 -222052.4937 163.2284 -4424.6316 -2515.2223 921491.4634 -4424.6316 -2515.2223
ENERGY: 311 21459.6723 19421.2607 5732.5580 183.4896 -336798.7863 22515.0558 0.0000 0.0000 44986.9608 -222499.7891 163.6502 -267486.7499 -222053.3067 163.6502 -4795.7695 -2523.0993 921491.4634 -4795.7695 -2523.0993
ENERGY: 312 21894.2736 19475.0867 5727.0398 182.9545 -336390.8676 22507.7148 0.0000 0.0000 44171.5550 -222432.2432 160.6840 -266603.7981 -222064.5093 160.6840 -4390.5734 -2479.7746 921491.4634 -4390.5734 -2479.7746
ENERGY: 313 21935.6982 19529.7470 5717.1323 182.3602 -335633.4774 22483.0129 0.0000 0.0000 43439.9890 -222345.5378 158.0227 -265785.5268 -222050.9855 158.0227 -3324.4413 -2406.1160 921491.4634 -3324.4413 -2406.1160
ENERGY: 314 20774.0372 19507.1856 5704.6248 181.6523 -334801.1004 22445.5163 0.0000 0.0000 43813.5137 -222374.5706 159.3815 -266188.0843 -222048.2692 159.3815 -1862.2381 -2326.9766 921491.4634 -1862.2381 -2326.9766
ENERGY: 315 19161.1203 19408.2595 5692.2116 180.8666 -334233.4703 22410.8357 0.0000 0.0000 44907.4429 -222472.7336 163.3609 -267380.1765 -222046.1398 163.3609 -549.3941 -2270.2360 921491.4634 -549.3941 -2270.2360
ENERGY: 316 18669.4293 19303.6207 5682.5271 180.0732 -334172.3644 22398.3988 0.0000 0.0000 45428.4349 -222509.8804 165.2562 -267938.3153 -222062.0708 165.2562 64.5862 -2251.8059 921491.4634 64.5862 -2251.8059
ENERGY: 317 19739.5968 19309.4452 5677.5265 179.4130 -334705.9338 22416.0668 0.0000 0.0000 44959.2155 -222424.6700 163.5493 -267383.8855 -222046.6267 163.5493 -296.1490 -2282.4174 921491.4634 -296.1490 -2282.4174
ENERGY: 318 21109.3877 19471.3043 5677.4840 178.9393 -335675.6977 22454.1808 0.0000 0.0000 44425.4201 -222358.9815 161.6075 -266784.4016 -222048.7803 161.6075 -1378.4202 -2356.1402 921491.4634 -1378.4202 -2356.1402
ENERGY: 319 21567.4386 19787.0343 5681.4413 178.7485 -336801.6069 22496.5473 0.0000 0.0000 44691.1809 -222399.2160 162.5742 -267090.3969 -222051.9248 162.5742 -2725.8800 -2457.2026 921491.4634 -2725.8800 -2457.2026
TIMING: 320 CPU: 151.813, 0.460014/step Wall: 151.813, 0.460014/step, 0.0230007 hours remaining, 3224.250000 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 21393.3837 20196.2691 5687.3971 178.9168 -337738.1159 22532.5474 0.0000 0.0000 45250.4877 -222499.1141 164.6088 -267749.6018 -222076.2068 164.6088 -3895.6023 -2553.5002 921491.4634 -3895.6023 -2553.5002
ENERGY: 321 21615.1673 20628.0218 5693.0806 179.5146 -338181.7101 22557.3344 0.0000 0.0000 45018.7807 -222489.8107 163.7660 -267508.5914 -222064.2785 163.7660 -4609.2359 -2621.5363 921491.4634 -4609.2359 -2621.5363
ENERGY: 322 22179.0068 20957.0457 5696.1855 180.4970 -337965.9626 22565.0702 0.0000 0.0000 43989.5241 -222398.6334 160.0218 -266388.1574 -222063.6573 160.0218 -4596.8828 -2640.5013 921491.4634 -4596.8828 -2640.5013
ENERGY: 323 21976.7004 21085.8080 5695.4506 181.8003 -337194.0740 22550.8102 0.0000 0.0000 43361.4904 -222342.0143 157.7372 -265703.5047 -222061.4462 157.7372 -3808.3603 -2616.6944 921491.4634 -3808.3603 -2616.6944
ENERGY: 324 20558.5068 20952.0213 5690.8582 183.3007 -336170.3971 22520.5740 0.0000 0.0000 43857.2501 -222407.8861 159.5406 -266265.1362 -222068.7480 159.5406 -2506.6897 -2573.6930 921491.4634 -2506.6897 -2573.6930
ENERGY: 325 19096.1752 20584.7377 5683.7433 184.8441 -335297.0509 22494.0543 0.0000 0.0000 44763.3956 -222490.1008 162.8369 -267253.4964 -222060.9510 162.8369 -1264.0243 -2529.6546 921491.4634 -1264.0243 -2529.6546
ENERGY: 326 18959.6362 20052.8003 5675.9627 186.2078 -334820.0101 22490.4168 0.0000 0.0000 44971.8224 -222483.1640 163.5951 -267454.9864 -222059.6106 163.5951 -572.2141 -2503.0558 921491.4634 -572.2141 -2503.0558
ENERGY: 327 20020.7822 19506.2793 5669.7116 187.2139 -334851.2528 22513.0144 0.0000 0.0000 44550.7427 -222403.5087 162.0634 -266954.2514 -222059.8758 162.0634 -657.4992 -2506.5013 921491.4634 -657.4992 -2506.5013
ENERGY: 328 20934.1981 19092.0091 5666.7484 187.7399 -335303.4712 22549.7452 0.0000 0.0000 44493.2357 -222379.7949 161.8542 -266873.0306 -222061.7260 161.8542 -1393.2040 -2547.3519 921491.4634 -1393.2040 -2547.3519
ENERGY: 329 21066.6667 18910.0876 5668.0553 187.7546 -335996.4129 22586.9565 0.0000 0.0000 45124.3165 -222452.5757 164.1499 -267576.8922 -222059.3368 164.1499 -2499.2293 -2610.9952 921491.4634 -2499.2293 -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 21142.6835 18933.5042 5673.1988 187.2569 -336566.3119 22617.7579 0.0000 0.0000 45495.0146 -222516.8959 165.4984 -268011.9105 -222062.1152 165.4984 -3602.9591 -2673.3213 921491.4634 -3602.9591 -2673.3213
ENERGY: 331 21864.6855 19091.0591 5680.9136 186.3262 -336735.1752 22637.2714 0.0000 0.0000 44806.2164 -222468.7030 162.9927 -267274.9194 -222063.3973 162.9927 -4373.7648 -2707.8811 921491.4634 -4373.7648 -2707.8811
ENERGY: 332 22513.8606 19292.8540 5689.3391 185.0892 -336383.5017 22636.4043 0.0000 0.0000 43697.6286 -222368.3258 158.9600 -266065.9544 -222061.8457 158.9600 -4514.5069 -2704.7030 921491.4634 -4514.5069 -2704.7030
ENERGY: 333 21854.9974 19482.7897 5696.6505 183.7309 -335681.4578 22608.9729 0.0000 0.0000 43501.2419 -222353.0744 158.2456 -265854.3163 -222052.0749 158.2456 -3943.3084 -2666.2161 921491.4634 -3943.3084 -2666.2161
ENERGY: 334 20023.4849 19603.2614 5701.0454 182.3864 -334880.5297 22564.8642 0.0000 0.0000 44357.3052 -222448.1821 161.3597 -266805.4874 -222049.6957 161.3597 -2855.3036 -2607.1876 921491.4634 -2855.3036 -2607.1876
ENERGY: 335 18726.9583 19647.0449 5701.6423 181.1975 -334325.9451 22528.7345 0.0000 0.0000 45026.6266 -222513.7411 163.7945 -267540.3676 -222047.5428 163.7945 -1753.1267 -2542.6964 921491.4634 -1753.1267 -2542.6964
ENERGY: 336 19127.9134 19639.0994 5698.6022 180.2744 -334271.7855 22519.6997 0.0000 0.0000 44649.6650 -222456.5313 162.4232 -267106.1963 -222055.6199 162.4232 -1093.5004 -2488.8702 921491.4634 -1093.5004 -2488.8702
ENERGY: 337 20420.1634 19649.7063 5693.3319 179.7347 -334824.3558 22536.4222 0.0000 0.0000 43995.5999 -222349.3974 160.0439 -266344.9973 -222040.1022 160.0439 -1064.7184 -2460.5859 921491.4634 -1064.7184 -2460.5859
ENERGY: 338 21007.5747 19722.4643 5687.5590 179.5437 -335808.8621 22564.1944 0.0000 0.0000 44285.9173 -222361.6086 161.1000 -266647.5259 -222041.5956 161.1000 -1500.9500 -2462.8575 921491.4634 -1500.9500 -2462.8575
ENERGY: 339 20742.6012 19892.4865 5683.2969 179.6501 -336924.5160 22593.0217 0.0000 0.0000 45359.3479 -222474.1117 165.0048 -267833.4596 -222043.8627 165.0048 -2199.9377 -2485.1215 921491.4634 -2199.9377 -2485.1215
TIMING: 340 CPU: 161.015, 0.460087/step Wall: 161.015, 0.460087/step, 0.0204483 hours remaining, 3224.250000 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 20139.5373 5681.9995 179.9655 -337821.3681 22621.7136 0.0000 0.0000 45758.5730 -222540.9723 166.4571 -268299.5453 -222070.3951 166.4571 -2966.9710 -2503.9484 921491.4634 -2966.9710 -2503.9484
ENERGY: 341 22051.8627 20407.8962 5684.3134 180.4786 -338209.1664 22646.3198 0.0000 0.0000 44797.5822 -222440.7135 162.9613 -267238.2957 -222054.5346 162.9613 -3585.3814 -2498.5442 921491.4634 -3585.3814 -2498.5442
ENERGY: 342 22895.9213 20582.1010 5689.2420 181.0293 -337942.4472 22653.2571 0.0000 0.0000 43612.4991 -222328.3973 158.6503 -265940.8964 -222054.3600 158.6503 -3711.7545 -2460.9855 921491.4634 -3711.7545 -2460.9855
ENERGY: 343 21993.5595 20596.8905 5695.1198 181.5548 -337132.3415 22633.1272 0.0000 0.0000 43686.5576 -222345.5320 158.9197 -266032.0896 -222053.2446 158.9197 -3217.8261 -2399.3475 921491.4634 -3217.8261 -2399.3475
ENERGY: 344 19898.5080 20447.2066 5699.9573 182.0106 -336095.2673 22596.5928 0.0000 0.0000 44790.9365 -222480.0556 162.9371 -267270.9921 -222071.3574 162.9371 -2338.1158 -2329.7492 921491.4634 -2338.1158 -2329.7492
ENERGY: 345 18694.7358 20199.0880 5702.3270 182.4513 -335224.1271 22568.7536 0.0000 0.0000 45351.4661 -222525.3052 164.9762 -267876.7713 -222058.0551 164.9762 -1576.2388 -2261.7960 921491.4634 -1576.2388 -2261.7960
ENERGY: 346 19350.9890 19892.9541 5701.0894 182.7368 -334783.0718 22565.1336 0.0000 0.0000 44652.5020 -222437.6669 162.4335 -267090.1689 -222056.8252 162.4335 -1239.3021 -2211.7781 921491.4634 -1239.3021 -2211.7781
ENERGY: 347 20669.8296 19583.9409 5696.3949 182.8447 -334881.4382 22581.1981 0.0000 0.0000 43831.1329 -222336.0972 159.4456 -266167.2301 -222056.9470 159.4456 -1358.8146 -2194.9212 921491.4634 -1358.8146 -2194.9212
ENERGY: 348 21062.2473 19315.9902 5689.3479 182.7918 -335425.6667 22604.2200 0.0000 0.0000 44195.9877 -222375.0819 160.7729 -266571.0696 -222064.0947 160.7729 -1766.2768 -2218.9158 921491.4634 -1766.2768 -2218.9158
ENERGY: 349 20718.9517 19143.3230 5681.9008 182.6959 -336197.3782 22630.4373 0.0000 0.0000 45349.6296 -222490.4400 164.9695 -267840.0695 -222056.3109 164.9695 -2336.6409 -2270.6250 921491.4634 -2336.6409 -2270.6250
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 350 21009.3452 19066.8675 5675.7227 182.5405 -336836.8355 22661.9753 0.0000 0.0000 45710.0737 -222530.3105 166.2807 -268240.3843 -222058.0876 166.2807 -2896.5511 -2326.8868 921491.4634 -2896.5511 -2326.8868
ENERGY: 351 22235.3180 19085.8714 5672.3994 182.3762 -337072.3447 22693.2955 0.0000 0.0000 44770.4138 -222432.6704 162.8625 -267203.0842 -222058.6355 162.8625 -3254.0187 -2369.0508 921491.4634 -3254.0187 -2369.0508
ENERGY: 352 22912.9249 19180.1281 5672.7329 182.2243 -336794.7855 22708.6918 0.0000 0.0000 43795.3995 -222342.6840 159.3156 -266138.0835 -222059.3896 159.3156 -3190.0137 -2394.0290 921491.4634 -3190.0137 -2394.0290
ENERGY: 353 21825.9775 19344.0937 5676.6445 182.1014 -336147.6548 22699.4231 0.0000 0.0000 44043.1858 -222376.2289 160.2170 -266419.4147 -222047.6760 160.2170 -2709.1541 -2407.4664 921491.4634 -2709.1541 -2407.4664
ENERGY: 354 19814.0381 19544.5091 5682.7360 181.9868 -335375.1821 22676.8664 0.0000 0.0000 44983.0759 -222491.9697 163.6361 -267475.0456 -222046.2240 163.6361 -2040.9897 -2415.4742 921491.4634 -2040.9897 -2415.4742
ENERGY: 355 18879.8417 19773.7509 5689.2466 181.9196 -334823.9954 22664.4418 0.0000 0.0000 45120.2680 -222514.5269 164.1351 -267634.7949 -222044.8380 164.1351 -1600.3168 -2424.6828 921491.4634 -1600.3168 -2424.6828
ENERGY: 356 19622.4370 20015.8110 5694.4280 181.9402 -334758.7689 22674.4076 0.0000 0.0000 44153.0887 -222416.6564 160.6168 -266569.7451 -222053.0960 160.6168 -1622.0263 -2446.8266 921491.4634 -1622.0263 -2446.8266
ENERGY: 357 20687.2712 20255.1056 5697.1708 182.0215 -335288.0644 22700.2946 0.0000 0.0000 43438.0179 -222328.1829 158.0156 -265766.2008 -222042.2328 158.0156 -2061.3608 -2486.6663 921491.4634 -2061.3608 -2486.6663
ENERGY: 358 20785.4068 20424.8430 5696.9833 182.1295 -336225.9478 22730.2416 0.0000 0.0000 44019.5823 -222386.7614 160.1311 -266406.3437 -222043.9943 160.1311 -2636.8583 -2541.3593 921491.4634 -2636.8583 -2541.3593
ENERGY: 359 20493.6443 20484.4985 5694.4425 182.1894 -337270.5928 22762.0665 0.0000 0.0000 45152.8978 -222500.8538 164.2538 -267653.7516 -222046.1000 164.2538 -3161.2179 -2593.4282 921491.4634 -3161.2179 -2593.4282
TIMING: 360 CPU: 170.21, 0.459788/step Wall: 170.21, 0.459788/step, 0.0178807 hours remaining, 3224.250000 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 21112.5813 20418.0334 5690.9152 182.1442 -338077.5505 22797.1674 0.0000 0.0000 45362.4569 -222514.2521 165.0162 -267876.7090 -222065.3873 165.0162 -3505.9503 -2622.8571 921491.4634 -3505.9503 -2622.8571
ENERGY: 361 22462.8274 20259.6925 5688.3192 181.9496 -338397.1522 22827.2218 0.0000 0.0000 44580.8522 -222396.2895 162.1729 -266977.1417 -222052.4538 162.1729 -3542.5441 -2618.5018 921491.4634 -3542.5441 -2618.5018
ENERGY: 362 22808.6001 20031.2789 5688.3204 181.6679 -338079.7608 22835.7523 0.0000 0.0000 44200.9554 -222333.1859 160.7909 -266534.1413 -222051.2754 160.7909 -3087.0694 -2583.1904 921491.4634 -3087.0694 -2583.1904
ENERGY: 363 21303.6020 19794.1187 5692.1162 181.3427 -337235.0084 22818.0650 0.0000 0.0000 45033.6627 -222412.1012 163.8201 -267445.7639 -222049.5297 163.8201 -2242.6815 -2529.7063 921491.4634 -2242.6815 -2529.7063
ENERGY: 364 19323.8975 19612.6013 5699.8913 181.0103 -336175.1994 22790.5191 0.0000 0.0000 46034.3489 -222532.9310 167.4603 -268567.2799 -222068.5916 167.4603 -1420.0423 -2476.3757 921491.4634 -1420.0423 -2476.3757
ENERGY: 365 18830.5839 19548.3419 5710.7559 180.6857 -335316.0965 22775.7829 0.0000 0.0000 45760.0888 -222509.8575 166.4626 -268269.9463 -222057.4400 166.4626 -1100.2605 -2433.4823 921491.4634 -1100.2605 -2433.4823
ENERGY: 366 19854.2637 19578.5648 5722.5903 180.3919 -334923.1926 22780.3501 0.0000 0.0000 44422.2472 -222384.7846 161.5959 -266807.0319 -222057.2775 161.5959 -1392.6926 -2417.6863 921491.4634 -1392.6926 -2417.6863
ENERGY: 367 20741.0596 19662.8834 5732.9484 180.1165 -335098.3156 22794.3493 0.0000 0.0000 43662.6186 -222324.3398 158.8326 -265986.9584 -222058.3711 158.8326 -2104.1275 -2437.9269 921491.4634 -2104.1275 -2437.9269
ENERGY: 368 20561.5939 19748.2121 5739.6691 179.8275 -335728.0874 22808.6652 0.0000 0.0000 44272.8407 -222417.2791 161.0524 -266690.1197 -222068.2910 161.0524 -2928.4887 -2487.3069 921491.4634 -2928.4887 -2487.3069
ENERGY: 369 20346.9680 19812.6207 5741.6370 179.5048 -336580.3309 22825.3359 0.0000 0.0000 45155.6308 -222518.6338 164.2638 -267674.2646 -222061.0999 164.2638 -3666.9892 -2542.4573 921491.4634 -3666.9892 -2542.4573
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 370 21302.3707 19815.7285 5738.6028 179.1429 -337296.0557 22846.3050 0.0000 0.0000 44920.4945 -222493.4114 163.4084 -267413.9059 -222062.2623 163.4084 -4081.4436 -2576.8189 921491.4634 -4081.4436 -2576.8189
ENERGY: 371 22799.2771 19758.4810 5731.5881 178.8004 -337606.4373 22861.3511 0.0000 0.0000 43904.8964 -222372.0431 159.7139 -266276.9396 -222061.9336 159.7139 -3956.1479 -2578.2816 921491.4634 -3956.1479 -2578.2816
ENERGY: 372 22964.3596 19665.2852 5722.4284 178.5955 -337391.7870 22854.0837 0.0000 0.0000 43672.6558 -222334.3787 158.8691 -266007.0345 -222060.3191 158.8691 -3189.3379 -2552.6171 921491.4634 -3189.3379 -2552.6171
ENERGY: 373 21253.1597 19603.3419 5713.4759 178.7080 -336784.3113 22822.4881 0.0000 0.0000 44782.9952 -222430.1423 162.9082 -267213.1376 -222050.3109 162.9082 -2037.0646 -2511.6655 921491.4634 -2037.0646 -2511.6655
ENERGY: 374 19285.9366 19613.0723 5706.5680 179.1985 -336019.1233 22785.5049 0.0000 0.0000 45912.3280 -222536.5150 167.0164 -268448.8431 -222048.2685 167.0164 -983.4303 -2469.0309 921491.4634 -983.4303 -2469.0309
ENERGY: 375 18893.7028 19735.2397 5703.0316 180.0533 -335443.7685 22766.6834 0.0000 0.0000 45660.9722 -222504.0856 166.1021 -268165.0577 -222047.0939 166.1021 -539.4858 -2439.8660 921491.4634 -539.4858 -2439.8660
ENERGY: 376 19884.0272 19962.1766 5703.2010 181.1433 -335321.8633 22772.8701 0.0000 0.0000 44434.3278 -222384.1173 161.6399 -266818.4451 -222050.5527 161.6399 -874.6221 -2439.6903 921491.4634 -874.6221 -2439.6903
ENERGY: 377 20646.4608 20251.1594 5706.5522 182.3248 -335763.5803 22794.3774 0.0000 0.0000 43848.2756 -222334.4300 159.5080 -266182.7056 -222041.4010 159.5080 -1819.5858 -2472.4986 921491.4634 -1819.5858 -2472.4986
ENERGY: 378 20473.8101 20495.6595 5711.4639 183.2952 -336584.2279 22821.5837 0.0000 0.0000 44474.7537 -222423.6618 161.7869 -266898.4155 -222044.3965 161.7869 -2972.9874 -2523.3499 921491.4634 -2972.9874 -2523.3499
ENERGY: 379 20419.4579 20623.8791 5716.2160 183.8420 -337495.6096 22854.5153 0.0000 0.0000 45185.6414 -222512.0579 164.3729 -267697.6993 -222047.0126 164.3729 -3997.4173 -2563.3072 921491.4634 -3997.4173 -2563.3072
TIMING: 380 CPU: 179.396, 0.459279/step Wall: 179.396, 0.459279/step, 0.0153093 hours remaining, 3224.250000 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 21458.1132 20605.4119 5719.3306 183.8284 -338176.3452 22892.6530 0.0000 0.0000 44833.7902 -222483.2179 163.0930 -267317.0082 -222063.6478 163.0930 -4580.2702 -2564.2100 921491.4634 -4580.2702 -2564.2100
ENERGY: 381 22824.3125 20467.0309 5720.1164 183.2929 -338395.2410 22923.6570 0.0000 0.0000 43906.3006 -222370.5306 159.7191 -266276.8313 -222053.0345 159.7191 -4470.7194 -2514.6120 921491.4634 -4470.7194 -2514.6120
ENERGY: 382 22844.1902 20220.4983 5718.3197 182.2157 -338010.6530 22930.5474 0.0000 0.0000 43766.5299 -222348.3517 159.2106 -266114.8816 -222051.0361 159.2106 -3524.7147 -2418.5487 921491.4634 -3524.7147 -2418.5487
ENERGY: 383 21263.6992 19910.9244 5714.6670 180.7420 -337128.0222 22911.2846 0.0000 0.0000 44707.9442 -222438.7609 162.6352 -267146.7051 -222048.1878 162.6352 -2023.0800 -2294.0130 921491.4634 -2023.0800 -2294.0130
ENERGY: 384 19625.4113 19596.0351 5710.5349 179.0647 -336052.0480 22884.2535 0.0000 0.0000 45539.1829 -222517.5655 165.6590 -268056.7485 -222062.0923 165.6590 -569.2376 -2166.9356 921491.4634 -569.2376 -2166.9356
ENERGY: 385 19327.8180 19356.8909 5707.7752 177.4354 -335210.6395 22871.6145 0.0000 0.0000 45299.7168 -222469.3887 164.7879 -267769.1055 -222051.0990 164.7879 215.3517 -2064.3635 921491.4634 215.3517 -2064.3635
ENERGY: 386 19981.2272 19220.9463 5707.6638 175.9384 -334865.1813 22880.7959 0.0000 0.0000 44519.8584 -222378.7513 161.9510 -266898.6097 -222051.0435 161.9510 122.6671 -2011.2426 921491.4634 122.6671 -2011.2426
ENERGY: 387 20367.2860 19202.4843 5710.9354 174.6759 -335109.8722 22905.2745 0.0000 0.0000 44377.1814 -222372.0347 161.4320 -266749.2161 -222053.0047 161.4320 -738.9584 -2019.1687 921491.4634 -738.9584 -2019.1687
ENERGY: 388 20282.3988 19280.0167 5717.2934 173.7038 -335824.1519 22938.2901 0.0000 0.0000 44972.7759 -222459.6731 163.5986 -267432.4490 -222067.4817 163.5986 -2063.8555 -2076.2821 921491.4634 -2063.8555 -2076.2821
ENERGY: 389 20685.9716 19431.2564 5725.6291 173.0778 -336772.2805 22978.5921 0.0000 0.0000 45279.3791 -222498.3745 164.7139 -267777.7537 -222059.2965 164.7139 -3501.7341 -2158.1992 921491.4634 -3501.7341 -2158.1992
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 390 21929.5052 19598.7449 5733.9032 172.7580 -337596.2516 23021.3363 0.0000 0.0000 44698.9837 -222441.0202 162.6026 -267140.0039 -222061.4795 162.6026 -4540.4924 -2229.7774 921491.4634 -4540.4924 -2229.7774
ENERGY: 391 22937.3143 19764.3496 5740.3107 172.7562 -338017.7281 23051.7301 0.0000 0.0000 43987.0073 -222364.2598 160.0126 -266351.2671 -222061.6921 160.0126 -4746.5206 -2270.9348 921491.4634 -4746.5206 -2270.9348
ENERGY: 392 22488.0358 19924.0530 5743.6080 173.0775 -337898.4686 23055.0074 0.0000 0.0000 44125.3370 -222389.3499 160.5158 -266514.6868 -222067.3162 160.5158 -3965.0284 -2276.9600 921491.4634 -3965.0284 -2276.9600
ENERGY: 393 20924.3596 20087.8869 5743.5041 173.6901 -337346.1126 23032.5728 0.0000 0.0000 44913.3819 -222470.7173 163.3825 -267384.0992 -222058.1704 163.3825 -2525.7423 -2257.0108 921491.4634 -2525.7423 -2257.0108
ENERGY: 394 19713.0846 20210.4904 5740.1181 174.4904 -336587.4365 23002.1144 0.0000 0.0000 45247.1173 -222500.0213 164.5966 -267747.1386 -222054.8623 164.5966 -988.4115 -2227.7231 921491.4634 -988.4115 -2227.7231
ENERGY: 395 19644.4019 20265.5069 5734.3763 175.3161 -335972.1480 22982.1021 0.0000 0.0000 44739.8939 -222430.5509 162.7514 -267170.4448 -222052.2367 162.7514 57.9323 -2215.1746 921491.4634 57.9323 -2215.1746
ENERGY: 396 20000.9209 20248.4507 5727.6303 175.9620 -335765.9673 22978.8839 0.0000 0.0000 44270.3054 -222363.8141 161.0432 -266634.1195 -222050.8948 161.0432 285.8964 -2246.0849 921491.4634 285.8964 -2246.0849
ENERGY: 397 19906.7784 20200.7711 5721.4919 176.2273 -336102.8180 22990.0375 0.0000 0.0000 44712.8677 -222394.6441 162.6531 -267107.5118 -222042.6599 162.6531 -376.0864 -2327.2103 921491.4634 -376.0864 -2327.2103
ENERGY: 398 19692.8118 20133.3591 5716.9814 176.0456 -336812.3383 23014.0585 0.0000 0.0000 45592.7324 -222486.3495 165.8538 -268079.0819 -222045.7221 165.8538 -1710.2239 -2443.6966 921491.4634 -1710.2239 -2443.6966
ENERGY: 399 20395.5111 20061.2890 5714.6367 175.4775 -337634.0289 23050.4587 0.0000 0.0000 45731.2029 -222505.4530 166.3575 -268236.6560 -222049.1602 166.3575 -3349.4395 -2564.3620 921491.4634 -3349.4395 -2564.3620
LDB: ============= START OF LOAD BALANCING ============== 194.872
LDB: Largest compute 230 load 0.528300 is 1.2% of average load 45.599669
LDB: Average compute 0.063856 is 0.1% of average load 45.599669
LDB: TIME 194.874 LOAD: AVG 45.5997 MAX 45.9856 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3224.25 MB
LDB: TIME 194.875 LOAD: AVG 45.5997 MAX 45.9856 PROXIES: TOTAL 113 MAXPE 29 MAXPATCH 1 RefineTorusLB MEM: 3224.25 MB
LDB: TIME 194.875 LOAD: AVG 45.5997 MAX 45.9856 PROXIES: TOTAL 113 MAXPE 29 MAXPATCH 1 RefineTorusLB MEM: 3224.25 MB
LDB: ============== END OF LOAD BALANCING =============== 194.875
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 194.876
Info: Benchmark time: 4 CPUs 0.459792 s/step 5.32167 days/ns 3224.25 MB memory
TIMING: 400 CPU: 188.596, 0.459996/step Wall: 188.596, 0.459996/step, 0.0127777 hours remaining, 3224.250000 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 21983.9559 19981.4880 5714.2278 174.7230 -338264.6731 23090.3528 0.0000 0.0000 44890.2686 -222429.6571 163.2985 -267319.9257 -222060.6832 163.2985 -4748.6080 -2656.9999 921491.4634 -4748.6080 -2656.9999
ENERGY: 401 23053.7072 19909.1476 5715.0562 174.0724 -338477.1026 23114.9567 0.0000 0.0000 44157.6681 -222352.4945 160.6335 -266510.1626 -222050.1991 160.6335 -5384.8816 -2700.1795 921491.4634 -5384.8816 -2700.1795
ENERGY: 402 22444.0479 19835.9106 5715.8942 173.8391 -338107.6288 23109.6378 0.0000 0.0000 44436.8100 -222391.4891 161.6489 -266828.2991 -222049.2227 161.6489 -4939.3795 -2681.7026 921491.4634 -4939.3795 -2681.7026
ENERGY: 403 20784.9695 19778.4826 5715.7218 174.2695 -337239.9784 23077.8402 0.0000 0.0000 45225.5963 -222483.0985 164.5183 -267708.6948 -222046.6855 164.5183 -3613.5977 -2605.7429 921491.4634 -3613.5977 -2605.7429
ENERGY: 404 19687.5953 19735.4026 5713.8114 175.5084 -336169.1135 23038.2900 0.0000 0.0000 45313.8394 -222504.6664 164.8393 -267818.5058 -222060.2366 164.8393 -1967.0745 -2494.0438 921491.4634 -1967.0745 -2494.0438
ENERGY: 405 19798.8800 19696.7723 5710.0281 177.6162 -335317.9342 23008.3947 0.0000 0.0000 44511.4438 -222414.7992 161.9204 -266926.2430 -222047.5584 161.9204 -627.4747 -2380.7862 921491.4634 -627.4747 -2380.7862
ENERGY: 406 20210.3503 19614.0441 5704.4964 180.4779 -334953.8233 22994.4762 0.0000 0.0000 43902.7667 -222347.2116 159.7062 -266249.9783 -222046.2399 159.7062 66.0354 -2300.4795 921491.4634 66.0354 -2300.4795
ENERGY: 407 20044.4889 19493.9063 5698.1032 183.8794 -335181.5230 22996.8161 0.0000 0.0000 44376.0638 -222388.2654 161.4279 -266764.3292 -222047.0765 161.4279 -41.3220 -2272.9969 921491.4634 -41.3220 -2272.9969
ENERGY: 408 19735.8473 19387.6643 5692.2152 187.5226 -335902.8218 23017.8173 0.0000 0.0000 45394.4123 -222487.3428 165.1324 -267881.7551 -222063.5308 165.1324 -920.8283 -2294.1555 921491.4634 -920.8283 -2294.1555
ENERGY: 409 20350.1190 19376.4607 5688.4775 191.1593 -336896.6847 23057.9922 0.0000 0.0000 45733.6060 -222498.8700 166.3663 -268232.4760 -222051.6701 166.3663 -2367.4921 -2346.9325 921491.4634 -2367.4921 -2346.9325
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 19470.1803 5687.6649 194.4179 -337813.1846 23106.2029 0.0000 0.0000 45077.0718 -222427.1257 163.9780 -267504.1975 -222054.6424 163.9780 -3838.6212 -2402.0239 921491.4634 -3838.6212 -2402.0239
ENERGY: 411 22931.8000 19651.0977 5689.8741 197.0388 -338354.2245 23140.9046 0.0000 0.0000 44380.5350 -222362.9743 161.4442 -266743.5093 -222056.2111 161.4442 -4745.1590 -2436.8800 921491.4634 -4745.1590 -2436.8800
ENERGY: 412 22535.8951 19878.8222 5694.3233 198.8205 -338356.4975 23146.2936 0.0000 0.0000 44499.5087 -222402.8340 161.8770 -266902.3428 -222068.4596 161.8770 -4717.2138 -2436.3028 921491.4634 -4717.2138 -2436.3028
ENERGY: 413 21130.1418 20138.5250 5699.9334 199.7191 -337872.5319 23125.1116 0.0000 0.0000 45113.2144 -222465.8866 164.1095 -267579.1010 -222055.3450 164.1095 -3850.6267 -2398.9549 921491.4634 -3850.6267 -2398.9549
ENERGY: 414 19987.3856 20381.5507 5705.1135 199.5118 -337122.7798 23094.4558 0.0000 0.0000 45271.6529 -222483.1095 164.6858 -267754.7624 -222052.1621 164.6858 -2501.3240 -2333.9463 921491.4634 -2501.3240 -2333.9463
ENERGY: 415 19745.2665 20572.1260 5708.7452 198.1487 -336456.1973 23071.1992 0.0000 0.0000 44733.2276 -222427.4842 162.7272 -267160.7118 -222049.0343 162.7272 -1174.6451 -2266.5615 921491.4634 -1174.6451 -2266.5615
ENERGY: 416 19942.3168 20661.9897 5710.0857 195.6954 -336157.5863 23063.1715 0.0000 0.0000 44200.2853 -222384.0419 160.7885 -266584.3273 -222052.9642 160.7885 -282.7613 -2224.6896 921491.4634 -282.7613 -2224.6896
ENERGY: 417 20031.3751 20631.3209 5709.0494 192.4696 -336373.1077 23072.1099 0.0000 0.0000 44338.4621 -222398.3207 161.2911 -266736.7828 -222044.6991 161.2911 -112.4554 -2227.1699 921491.4634 -112.4554 -2227.1699
ENERGY: 418 20154.6651 20457.0909 5705.5847 188.6537 -336970.7869 23098.6726 0.0000 0.0000 44915.1423 -222450.9776 163.3889 -267366.1199 -222046.7091 163.3889 -671.8547 -2269.9921 921491.4634 -671.8547 -2269.9921
ENERGY: 419 20790.7633 20185.5523 5700.4810 184.6055 -337717.8756 23139.8023 0.0000 0.0000 45250.3102 -222466.3611 164.6082 -267716.6713 -222049.5948 164.6082 -1783.9423 -2336.6464 921491.4634 -1783.9423 -2336.6464
TIMING: 420 CPU: 197.754, 0.45793/step Wall: 197.754, 0.45793/step, 0.0101762 hours remaining, 3224.250000 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 21812.8758 19887.3910 5695.0415 180.6770 -338321.5509 23183.0574 0.0000 0.0000 45121.9779 -222440.5303 164.1414 -267562.5082 -222061.1146 164.1414 -3051.6030 -2402.9274 921491.4634 -3051.6030 -2402.9274
ENERGY: 421 22491.6104 19639.6134 5690.9238 177.2518 -338550.3531 23210.1384 0.0000 0.0000 44931.8963 -222408.9190 163.4499 -267340.8154 -222052.6017 163.4499 -4041.3725 -2452.8636 921491.4634 -4041.3725 -2452.8636
ENERGY: 422 22275.7614 19449.5348 5688.9976 174.4058 -338225.0310 23208.5475 0.0000 0.0000 45004.7084 -222423.0755 163.7148 -267427.7839 -222052.8448 163.7148 -4363.1151 -2465.6373 921491.4634 -4363.1151 -2465.6373
ENERGY: 423 21418.8986 19324.4271 5689.6736 172.2146 -337416.8951 23180.6039 0.0000 0.0000 45183.9712 -222447.1061 164.3669 -267631.0773 -222051.5230 164.3669 -3955.8306 -2434.9306 921491.4634 -3955.8306 -2434.9306
ENERGY: 424 20531.3309 19270.7814 5692.6542 170.6563 -336406.2762 23140.4645 0.0000 0.0000 45151.0458 -222449.3431 164.2471 -267600.3888 -222060.4127 164.2471 -3030.1608 -2370.2034 921491.4634 -3030.1608 -2370.2034
ENERGY: 425 19942.3359 19314.5607 5697.3263 169.6877 -335607.5205 23103.7919 0.0000 0.0000 44956.0483 -222423.7698 163.5377 -267379.8180 -222050.7963 163.5377 -1980.9653 -2297.0091 921491.4634 -1980.9653 -2297.0091
ENERGY: 426 19603.3346 19432.3069 5702.4947 169.0990 -335270.6876 23080.2891 0.0000 0.0000 44862.7387 -222420.4247 163.1983 -267283.1633 -222049.1090 163.1983 -1125.8052 -2237.7216 921491.4634 -1125.8052 -2237.7216
ENERGY: 427 19598.5318 19595.2898 5707.1504 168.7509 -335498.4320 23074.5006 0.0000 0.0000 44915.2775 -222438.9310 163.3894 -267354.2086 -222048.7338 163.3894 -741.9012 -2207.6356 921491.4634 -741.9012 -2207.6356
ENERGY: 428 20140.4231 19760.4170 5710.4628 168.5259 -336199.9848 23087.7676 0.0000 0.0000 44884.2593 -222448.1290 163.2766 -267332.3883 -222058.0543 163.2766 -935.5733 -2206.9583 921491.4634 -935.5733 -2206.9583
ENERGY: 429 21147.3677 19912.0619 5712.1357 168.3557 -337181.5902 23116.4520 0.0000 0.0000 44706.5244 -222418.6928 162.6300 -267125.2171 -222045.4874 162.6300 -1630.8085 -2233.4560 921491.4634 -1630.8085 -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 22013.9871 20024.3738 5712.1700 168.1897 -338096.9199 23149.4492 0.0000 0.0000 44626.3101 -222402.4400 162.3383 -267028.7500 -222047.3908 162.3383 -2472.2456 -2268.0464 921491.4634 -2472.2456 -2268.0464
ENERGY: 431 22204.1019 20111.4154 5711.2600 168.0704 -338644.7638 23172.3803 0.0000 0.0000 44858.4631 -222419.0726 163.1828 -267277.5356 -222048.7163 163.1828 -3116.2804 -2293.5590 921491.4634 -3116.2804 -2293.5590
ENERGY: 432 21768.3703 20188.6726 5710.3546 168.1086 -338651.2097 23176.0845 0.0000 0.0000 45177.9909 -222461.6282 164.3451 -267639.6191 -222065.9055 164.3451 -3350.2740 -2296.1497 921491.4634 -3350.2740 -2296.1497
ENERGY: 433 21200.9072 20275.9665 5710.3763 168.4633 -338164.0633 23162.2910 0.0000 0.0000 45192.9282 -222453.1308 164.3995 -267646.0590 -222052.5979 164.3995 -3187.3731 -2272.1276 921491.4634 -3187.3731 -2272.1276
ENERGY: 434 20730.3412 20338.1500 5711.6061 169.3247 -337394.2700 23140.7735 0.0000 0.0000 44883.0997 -222420.9748 163.2724 -267304.0746 -222051.1459 163.2724 -2694.3106 -2227.7885 921491.4634 -2694.3106 -2227.7885
ENERGY: 435 20235.2200 20362.4016 5714.0003 170.8455 -336680.6552 23123.4097 0.0000 0.0000 44675.9840 -222398.7941 162.5190 -267074.7782 -222049.5885 162.5190 -2061.3582 -2179.8951 921491.4634 -2061.3582 -2179.8951
ENERGY: 436 19670.9243 20349.9982 5717.2345 173.0864 -336303.8809 23119.9078 0.0000 0.0000 44847.0984 -222425.6313 163.1414 -267272.7297 -222059.6955 163.1414 -1520.6599 -2145.1617 921491.4634 -1520.6599 -2145.1617
ENERGY: 437 19434.5519 20329.5093 5720.9893 175.9827 -336411.9783 23136.3868 0.0000 0.0000 45159.2686 -222455.2897 164.2770 -267614.5583 -222050.7499 164.2770 -1319.1171 -2134.4849 921491.4634 -1319.1171 -2134.4849
ENERGY: 438 19935.1536 20278.6096 5724.6883 179.3848 -336899.4576 23173.5520 0.0000 0.0000 45148.1323 -222459.9370 164.2365 -267608.0692 -222051.5664 164.2365 -1493.0943 -2145.0881 921491.4634 -1493.0943 -2145.0881
ENERGY: 439 21052.7408 20184.4297 5727.7929 183.0561 -337561.7718 23224.7483 0.0000 0.0000 44760.8212 -222428.1829 162.8276 -267189.0040 -222052.7961 162.8276 -1936.1990 -2169.8747 921491.4634 -1936.1990 -2169.8747
TIMING: 440 CPU: 206.913, 0.457915/step Wall: 206.913, 0.457915/step, 0.00763192 hours remaining, 3224.250000 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 22071.5682 20036.2372 5729.7527 186.7201 -338123.1809 23276.2486 0.0000 0.0000 44417.5461 -222405.1079 161.5788 -266822.6540 -222059.4773 161.5788 -2408.4613 -2197.9672 921491.4634 -2408.4613 -2197.9672
ENERGY: 441 22355.5485 19860.0409 5730.3488 190.1145 -338361.1717 23313.2045 0.0000 0.0000 44502.6965 -222409.2179 161.8886 -266911.9144 -222050.0860 161.8886 -2716.1027 -2221.5314 921491.4634 -2716.1027 -2221.5314
ENERGY: 442 21853.6118 19664.5349 5729.4854 192.9411 -338090.1534 23327.1568 0.0000 0.0000 44880.6320 -222441.7914 163.2634 -267322.4233 -222049.7755 163.2634 -2710.5575 -2229.0697 921491.4634 -2710.5575 -2229.0697
ENERGY: 443 21064.3316 19487.0722 5727.6164 194.9329 -337369.3151 23320.0158 0.0000 0.0000 45118.1107 -222457.2354 164.1273 -267575.3461 -222048.5996 164.1273 -2448.1647 -2220.3531 921491.4634 -2448.1647 -2220.3531
ENERGY: 444 20449.3362 19357.2690 5725.4095 195.8735 -336464.1921 23301.5276 0.0000 0.0000 44987.7178 -222447.0585 163.6530 -267434.7763 -222057.9794 163.6530 -2090.2097 -2206.4398 921491.4634 -2090.2097 -2206.4398
ENERGY: 445 20125.5607 19307.2517 5723.6513 195.6942 -335759.3913 23283.8139 0.0000 0.0000 44708.7156 -222414.7038 162.6380 -267123.4195 -222046.5425 162.6380 -1846.9625 -2201.6925 921491.4634 -1846.9625 -2201.6925
ENERGY: 446 19947.6806 19324.9006 5722.5430 194.3235 -335494.5708 23276.0451 0.0000 0.0000 44620.2945 -222408.7836 162.3164 -267029.0781 -222046.1617 162.3164 -1800.7518 -2216.7292 921491.4634 -1800.7518 -2216.7292
ENERGY: 447 19914.2852 19416.0210 5722.2107 191.8642 -335769.4400 23282.7458 0.0000 0.0000 44816.5085 -222425.8047 163.0301 -267242.3132 -222046.8340 163.0301 -1993.3113 -2253.0602 921491.4634 -1993.3113 -2253.0602
ENERGY: 448 20187.5924 19583.6801 5722.5764 188.5554 -336503.1803 23303.8904 0.0000 0.0000 45065.6672 -222451.2185 163.9365 -267516.8856 -222059.3480 163.9365 -2372.1881 -2303.7899 921491.4634 -2372.1881 -2303.7899
ENERGY: 449 20877.4060 19832.6986 5723.5712 184.8596 -337500.9073 23334.5922 0.0000 0.0000 45101.1677 -222446.6119 164.0657 -267547.7796 -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 21754.4851 20108.1300 5724.4776 181.0898 -338419.3249 23364.6242 0.0000 0.0000 44854.3096 -222432.2086 163.1677 -267286.5182 -222048.7860 163.1677 -3116.6756 -2394.3896 921491.4634 -3116.6756 -2394.3896
ENERGY: 451 22355.5900 20357.7255 5724.7144 177.6517 -338952.0906 23381.8005 0.0000 0.0000 44542.6985 -222411.9100 162.0341 -266954.6085 -222048.8245 162.0341 -3074.2532 -2405.7798 921491.4634 -3074.2532 -2405.7798
ENERGY: 452 22246.2014 20536.0134 5723.8953 174.8859 -338927.1534 23378.0942 0.0000 0.0000 44452.9194 -222415.1437 161.7075 -266868.0631 -222059.6368 161.7075 -2659.9603 -2384.7568 921491.4634 -2659.9603 -2384.7568
ENERGY: 453 21399.8726 20641.1311 5722.2878 173.1350 -338392.7930 23354.5905 0.0000 0.0000 44683.7031 -222418.0728 162.5470 -267101.7759 -222043.5369 162.5470 -2048.3337 -2342.4668 921491.4634 -2048.3337 -2342.4668
ENERGY: 454 20248.3380 20654.1375 5720.2217 172.3637 -337567.1412 23320.6899 0.0000 0.0000 45008.1464 -222443.2439 163.7273 -267451.3903 -222041.8389 163.7273 -1453.4578 -2293.1450 921491.4634 -1453.4578 -2293.1450
ENERGY: 455 19486.7906 20584.7122 5718.4844 172.5169 -336790.6451 23290.4021 0.0000 0.0000 45086.5787 -222451.1601 164.0126 -267537.7388 -222040.8568 164.0126 -1151.8824 -2255.8572 921491.4634 -1151.8824 -2255.8572
ENERGY: 456 19493.3723 20440.6803 5717.7556 173.4248 -336350.1076 23274.9629 0.0000 0.0000 44811.4722 -222438.4395 163.0118 -267249.9117 -222055.3485 163.0118 -1305.5006 -2245.5823 921491.4634 -1305.5006 -2245.5823
ENERGY: 457 20047.4932 20251.9438 5718.5580 174.9241 -336395.8165 23277.8272 0.0000 0.0000 44521.8700 -222403.2001 161.9583 -266925.0702 -222049.4132 161.9583 -1906.4168 -2263.5013 921491.4634 -1906.4168 -2263.5013
ENERGY: 458 20585.8437 20019.2725 5720.7060 176.6081 -336835.0958 23294.7170 0.0000 0.0000 44632.7886 -222405.1598 162.3618 -267037.9484 -222051.2821 162.3618 -2684.6990 -2301.0428 921491.4634 -2684.6990 -2301.0428
ENERGY: 459 20903.4945 19784.9691 5724.0021 178.1985 -337468.1641 23318.6980 0.0000 0.0000 45113.9367 -222444.8652 164.1121 -267558.8019 -222053.1410 164.1121 -3350.5833 -2341.5797 921491.4634 -3350.5833 -2341.5797
TIMING: 460 CPU: 216.073, 0.458002/step Wall: 216.073, 0.458002/step, 0.00508891 hours remaining, 3224.250000 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 460 21262.6137 19597.9064 5728.0971 179.4910 -338014.3762 23341.7999 0.0000 0.0000 45423.8567 -222480.6114 165.2395 -267904.4682 -222064.6834 165.2395 -3669.8202 -2365.2413 921491.4634 -3669.8202 -2365.2413
ENERGY: 461 21862.8763 19507.1074 5732.5752 180.4333 -338251.6210 23355.3932 0.0000 0.0000 45154.6139 -222458.6217 164.2601 -267613.2356 -222058.0504 164.2601 -3556.1665 -2361.1800 921491.4634 -3556.1665 -2361.1800
ENERGY: 462 22264.2257 19487.8107 5736.4822 180.9531 -337988.7164 23351.1083 0.0000 0.0000 44559.9291 -222408.2072 162.0968 -266968.1363 -222056.7212 162.0968 -2954.8199 -2323.4251 921491.4634 -2954.8199 -2323.4251
ENERGY: 463 21821.1793 19513.9013 5738.9361 181.1160 -337284.1023 23326.9475 0.0000 0.0000 44313.4571 -222388.5650 161.2002 -266702.0221 -222054.6240 161.2002 -2012.4423 -2264.0779 921491.4634 -2012.4423 -2264.0779
ENERGY: 464 20535.2460 19559.9270 5739.2518 181.0096 -336389.3835 23291.1939 0.0000 0.0000 44654.0269 -222428.7282 162.4391 -267082.7551 -222058.5726 162.4391 -1050.9226 -2205.5268 921491.4634 -1050.9226 -2205.5268
ENERGY: 465 19322.7827 19631.8853 5737.2898 180.7155 -335701.1530 23259.7389 0.0000 0.0000 45094.5690 -222474.1717 164.0416 -267568.7408 -222052.9385 164.0416 -512.3347 -2174.4008 921491.4634 -512.3347 -2174.4008
ENERGY: 466 19088.4513 19708.3580 5733.2107 180.2808 -335443.7722 23245.0602 0.0000 0.0000 45020.7909 -222467.6204 163.7733 -267488.4113 -222052.9783 163.7733 -630.3316 -2182.6710 921491.4634 -630.3316 -2182.6710
ENERGY: 467 19841.8074 19783.1742 5727.6703 179.7757 -335721.0949 23249.4528 0.0000 0.0000 44523.6665 -222415.5480 161.9649 -266939.2145 -222054.3492 161.9649 -1393.6032 -2232.5924 921491.4634 -1393.6032 -2232.5924
ENERGY: 468 20761.8484 19845.4942 5721.5089 179.2779 -336451.5663 23265.8125 0.0000 0.0000 44291.6585 -222385.9658 161.1209 -266677.6244 -222056.3586 161.1209 -2508.6717 -2314.1340 921491.4634 -2508.6717 -2314.1340
ENERGY: 469 21236.3016 19910.2021 5715.6824 178.8504 -337458.3199 23284.3961 0.0000 0.0000 44720.3205 -222412.5668 162.6802 -267132.8873 -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 21411.1729 19972.8934 5710.9491 178.5947 -338383.2505 23297.0673 0.0000 0.0000 45346.4578 -222466.1152 164.9580 -267812.5730 -222047.6084 164.9580 -4259.6995 -2477.6831 921491.4634 -4259.6995 -2477.6831
ENERGY: 471 21732.8677 20054.6835 5707.9626 178.5890 -338913.2450 23297.5086 0.0000 0.0000 45471.3369 -222470.2966 165.4122 -267941.6336 -222047.5355 165.4122 -4290.5682 -2504.3175 921491.4634 -4290.5682 -2504.3175
ENERGY: 472 22081.2361 20161.5551 5707.0091 178.9047 -338870.6767 23279.4493 0.0000 0.0000 45028.5298 -222433.9926 163.8014 -267462.5224 -222059.5055 163.8014 -3659.7358 -2479.9184 921491.4634 -3659.7358 -2479.9184
ENERGY: 473 21866.1362 20289.3426 5707.9843 179.6165 -338307.7192 23240.7365 0.0000 0.0000 44634.5176 -222389.3856 162.3681 -267023.9032 -222043.8536 162.3681 -2556.3614 -2408.1657 921491.4634 -2556.3614 -2408.1657
ENERGY: 474 20842.9703 20372.0987 5710.2160 180.7466 -337438.4555 23189.2351 0.0000 0.0000 44733.2310 -222409.9578 162.7272 -267143.1888 -222041.2616 162.7272 -1295.5523 -2316.2728 921491.4634 -1295.5523 -2316.2728
ENERGY: 475 19674.2080 20371.7675 5712.9876 182.2512 -336604.2317 23142.3821 0.0000 0.0000 45070.2141 -222450.4213 163.9531 -267520.6354 -222039.4527 163.9531 -344.6449 -2232.2125 921491.4634 -344.6449 -2232.2125
ENERGY: 476 19235.7864 20282.0276 5715.7683 184.0125 -336100.0905 23115.8470 0.0000 0.0000 45106.0632 -222460.5855 164.0835 -267566.6487 -222053.6132 164.0835 -92.4051 -2183.0651 921491.4634 -92.4051 -2183.0651
ENERGY: 477 19704.7253 20145.9814 5718.4976 185.9230 -336101.8790 23114.2943 0.0000 0.0000 44812.3206 -222420.1368 163.0149 -267232.4574 -222044.8405 163.0149 -667.4948 -2171.8227 921491.4634 -667.4948 -2171.8227
ENERGY: 478 20493.4778 19974.7639 5721.0254 187.7262 -336537.4035 23131.2464 0.0000 0.0000 44627.0331 -222402.1308 162.3409 -267029.1639 -222047.4101 162.3409 -1807.1605 -2198.7955 921491.4634 -1807.1605 -2198.7955
ENERGY: 479 21125.3057 19793.3956 5723.3295 189.2099 -337215.5835 23156.6775 0.0000 0.0000 44802.1577 -222425.5077 162.9779 -267227.6653 -222050.5454 162.9779 -3089.8515 -2246.7916 921491.4634 -3089.8515 -2246.7916
TIMING: 480 CPU: 225.234, 0.45804/step Wall: 225.234, 0.45804/step, 0.00254467 hours remaining, 3224.250000 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 480 21624.0325 19623.1964 5725.3111 190.1901 -337854.6781 23181.5121 0.0000 0.0000 45051.6813 -222458.7546 163.8856 -267510.4359 -222064.6206 163.8856 -4077.7324 -2291.4890 921491.4634 -4077.7324 -2291.4890
ENERGY: 481 22092.4853 19510.0432 5727.0952 190.6351 -338199.2475 23196.7962 0.0000 0.0000 45041.3366 -222440.8559 163.8480 -267482.1924 -222052.5261 163.8480 -4466.2390 -2305.6731 921491.4634 -4466.2390 -2305.6731
ENERGY: 482 22186.3467 19466.6793 5728.4964 190.3598 -338044.5411 23192.7477 0.0000 0.0000 44865.8517 -222414.0596 163.2096 -267279.9113 -222051.4108 163.2096 -4059.3094 -2278.0614 921491.4634 -4059.3094 -2278.0614
ENERGY: 483 21553.1412 19511.5743 5729.5660 189.3227 -337426.2178 23165.8743 0.0000 0.0000 44861.8968 -222414.8425 163.1953 -267276.7393 -222048.7668 163.1953 -2964.1719 -2216.4115 921491.4634 -2964.1719 -2216.4115
ENERGY: 484 20460.8924 19631.1937 5730.2465 187.5455 -336590.8877 23126.1354 0.0000 0.0000 45003.6031 -222451.2711 163.7107 -267454.8742 -222059.8736 163.7107 -1565.2422 -2143.1848 921491.4634 -1565.2422 -2143.1848
ENERGY: 485 19688.7721 19800.2990 5730.5256 185.2458 -335902.5860 23092.8472 0.0000 0.0000 44955.5724 -222449.3239 163.5360 -267404.8963 -222045.9599 163.5360 -422.1568 -2086.8734 921491.4634 -422.1568 -2086.8734
ENERGY: 486 19602.5429 19954.8175 5729.7198 182.4662 -335612.3563 23080.3809 0.0000 0.0000 44645.9115 -222416.5175 162.4096 -267062.4290 -222044.6754 162.4096 87.3180 -2070.0980 921491.4634 87.3180 -2070.0980
ENERGY: 487 19881.0928 20072.0211 5727.4348 179.4360 -335846.4478 23091.0546 0.0000 0.0000 44503.3492 -222392.0593 161.8910 -266895.4085 -222045.2400 161.8910 -192.2348 -2106.8839 921491.4634 -192.2348 -2106.8839
ENERGY: 488 20125.2099 20156.1360 5723.5441 176.4338 -336552.5452 23118.8618 0.0000 0.0000 44827.0559 -222425.3038 163.0685 -267252.3596 -222057.1935 163.0685 -1145.7536 -2194.6679 921491.4634 -1145.7536 -2194.6679
ENERGY: 489 20526.8870 20236.4608 5718.5749 173.8639 -337540.4656 23156.7312 0.0000 0.0000 45266.1009 -222461.8470 164.6656 -267727.9478 -222045.6082 164.6656 -2511.2405 -2316.7066 921491.4634 -2511.2405 -2316.7066
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 490 21410.7489 20292.9022 5712.8912 171.8438 -338458.1362 23196.4879 0.0000 0.0000 45213.5633 -222459.6990 164.4745 -267673.2623 -222048.2204 164.4745 -3823.4037 -2437.4154 921491.4634 -3823.4037 -2437.4154
ENERGY: 491 22430.4640 20312.1361 5707.3795 170.5404 -338984.5796 23226.0938 0.0000 0.0000 44733.0092 -222404.9565 162.7264 -267137.9657 -222049.4634 162.7264 -4629.6932 -2524.6214 921491.4634 -4629.6932 -2524.6214
ENERGY: 492 22612.9548 20289.6812 5702.9944 170.0207 -338937.5821 23232.7207 0.0000 0.0000 44542.1954 -222387.0148 162.0323 -266929.2102 -222060.3857 162.0323 -4606.8522 -2557.4729 921491.4634 -4606.8522 -2557.4729
ENERGY: 493 21558.2188 20260.7376 5700.7779 170.3200 -338358.0640 23214.0538 0.0000 0.0000 45033.8235 -222420.1323 163.8207 -267453.9559 -222046.5898 163.8207 -3796.3817 -2540.0996 921491.4634 -3796.3817 -2540.0996
ENERGY: 494 20068.3366 20225.0263 5700.9805 171.2193 -337454.3842 23183.0797 0.0000 0.0000 45622.2482 -222483.4937 165.9612 -268105.7419 -222044.0865 165.9612 -2500.8991 -2482.1068 921491.4634 -2500.8991 -2482.1068
ENERGY: 495 19383.2464 20186.8303 5703.5926 172.5416 -336566.9894 23159.4627 0.0000 0.0000 45484.1236 -222477.1923 165.4587 -267961.3159 -222041.5561 165.4587 -1249.6838 -2407.3055 921491.4634 -1249.6838 -2407.3055
ENERGY: 496 19722.4837 20130.6474 5708.0350 174.0933 -335998.7165 23154.2638 0.0000 0.0000 44699.5273 -222409.6659 162.6046 -267109.1933 -222049.0670 162.6046 -478.9000 -2343.4751 921491.4634 -478.9000 -2343.4751
ENERGY: 497 20212.6671 20059.9177 5713.4613 175.7241 -335952.5050 23166.3548 0.0000 0.0000 44261.0290 -222363.3510 161.0095 -266624.3800 -222042.7500 161.0095 -421.0235 -2316.7928 921491.4634 -421.0235 -2316.7928
ENERGY: 498 20182.0165 19957.1215 5718.5596 177.2604 -336366.4938 23189.3588 0.0000 0.0000 44728.2537 -222413.9233 162.7091 -267142.1770 -222044.5219 162.7091 -993.4681 -2331.6473 921491.4634 -993.4681 -2331.6473
ENERGY: 499 20158.0677 19847.7308 5722.4089 178.6361 -337058.4827 23219.2407 0.0000 0.0000 45439.2646 -222493.1339 165.2956 -267932.3985 -222047.2062 165.2956 -2020.8687 -2376.3390 921491.4634 -2020.8687 -2376.3390
Info: Benchmark time: 4 CPUs 0.457141 s/step 5.29099 days/ns 3224.25 MB memory
TIMING: 500 CPU: 234.31, 0.453827/step Wall: 234.31, 0.453827/step, 0 hours remaining, 3224.250000 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 500 20974.8935 19756.6583 5724.4523 179.8271 -337741.4187 23251.1012 0.0000 0.0000 45359.0777 -222495.4086 165.0039 -267854.4863 -222061.0904 165.0039 -3197.5163 -2425.4138 921491.4634 -3197.5163 -2425.4138
WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 500
WRITING COORDINATES TO OUTPUT FILE AT STEP 500
The last position output (seq=-2) takes 0.002 seconds, 3228.805 MB of memory in use
WRITING VELOCITIES TO OUTPUT FILE AT STEP 500
The last velocity output (seq=-2) takes 0.002 seconds, 3228.805 MB of memory in use
====================================================
WallClock: 241.481491 CPUTime: 241.481491 Memory: 3228.804688 MB
[Partition 0][Node 0] End of program
Application 110010096 resources: utime ~948s, stime ~19s, Rss ~126328, inblocks ~67011, outblocks ~72240
Displaying status file:
verified
WALL=241.481491
CPU=241.481491
MEM=3228.804688
[SSH] completed
[SSH] exit-status: 0
[workspace] $ /bin/sh -xe /tmp/jenkins3680289474199506141.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}
