Skipping 39 KB..
Full Log
ENERGY: 84 15692.0180 17521.7593 5761.2958 180.7102 -333070.6343 23043.3534 0.0000 0.0000 48072.9175 -222798.5801 174.8761 -270871.4976 -222420.9190 174.8761 -1264.6407 -2119.1646 921491.4634 -1264.6407 -2119.1646
ENERGY: 85 19034.4749 18377.7082 5761.3316 176.5397 -332350.3363 22972.2187 0.0000 0.0000 43641.9417 -222386.1215 158.7574 -266028.0632 -222396.4596 158.7574 -1101.4912 -2031.8233 921491.4634 -1101.4912 -2031.8233
ENERGY: 86 22361.2997 19720.3241 5758.5583 173.6091 -332514.8438 22921.5212 0.0000 0.0000 39480.2343 -222099.2972 143.6182 -261579.5314 -222396.4727 143.6182 -1408.4309 -1992.0456 921491.4634 -1408.4309 -1992.0456
ENERGY: 87 21898.5874 20858.8152 5750.7775 172.4431 -333299.4428 22859.7331 0.0000 0.0000 39513.3019 -222245.7845 143.7385 -261759.0864 -222398.3220 143.7385 -1739.2136 -2002.6067 921491.4634 -1739.2136 -2002.6067
ENERGY: 88 19807.2124 21236.1262 5737.2297 173.3188 -334313.4194 22793.0785 0.0000 0.0000 42007.3339 -222559.1198 152.8111 -264566.4538 -222408.9127 152.8111 -2036.3959 -2043.8955 921491.4634 -2036.3959 -2043.8955
ENERGY: 89 20138.2922 20745.5547 5719.3133 176.3160 -335202.8321 22743.6988 0.0000 0.0000 43113.7498 -222565.9074 156.8360 -265679.6572 -222389.0012 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 22711.6048 19691.0677 5699.8921 181.1111 -335712.1130 22705.2746 0.0000 0.0000 42377.6758 -222345.4869 154.1583 -264723.1627 -222389.2091 154.1583 -2670.9832 -2080.5818 921491.4634 -2670.9832 -2080.5818
ENERGY: 91 23737.5988 18627.1146 5683.0577 187.2277 -335678.4156 22643.5819 0.0000 0.0000 42539.3830 -222260.4520 154.7466 -264799.8350 -222388.3579 154.7466 -2499.0953 -2078.8098 921491.4634 -2499.0953 -2078.8098
ENERGY: 92 21523.8220 18060.4537 5672.6738 194.0387 -335129.0785 22543.7115 0.0000 0.0000 44665.3079 -222469.0709 162.4801 -267134.3788 -222389.6059 162.4801 -1910.9682 -2078.9076 921491.4634 -1910.9682 -2078.9076
ENERGY: 93 18788.3597 18281.5995 5671.3716 200.9119 -334319.2924 22433.7892 0.0000 0.0000 46311.8833 -222631.3771 168.4699 -268943.2604 -222367.8861 168.4699 -1385.1718 -2068.2565 921491.4634 -1385.1718 -2068.2565
ENERGY: 94 18530.9328 19242.9915 5679.4418 207.1113 -333693.3061 22351.2077 0.0000 0.0000 45144.9171 -222536.7040 164.2248 -267681.6211 -222367.0865 164.2248 -1347.2600 -2063.4575 921491.4634 -1347.2600 -2063.4575
ENERGY: 95 20040.4586 20654.3437 5695.3527 212.0383 -333603.6978 22302.2586 0.0000 0.0000 42387.6997 -222311.5463 154.1948 -264699.2460 -222367.4634 154.1948 -1793.7082 -2083.6407 921491.4634 -1793.7082 -2083.6407
ENERGY: 96 20584.1064 22050.3789 5716.0483 215.1945 -334091.8991 22265.7317 0.0000 0.0000 40970.7076 -222289.7317 149.0402 -263260.4393 -222356.3661 149.0402 -2389.6990 -2142.8256 921491.4634 -2389.6990 -2142.8256
ENERGY: 97 19809.1309 22949.2011 5737.7476 216.2279 -334886.9640 22225.8322 0.0000 0.0000 41505.2398 -222443.5845 150.9847 -263948.8243 -222346.5815 150.9847 -2891.9374 -2214.1665 921491.4634 -2891.9374 -2214.1665
ENERGY: 98 19979.7557 22958.8353 5756.3117 214.8681 -335616.8431 22188.2114 0.0000 0.0000 41993.4227 -222525.4382 152.7605 -264518.8609 -222347.6398 152.7605 -3206.5490 -2272.3421 921491.4634 -3206.5490 -2272.3421
ENERGY: 99 22029.8952 22024.0795 5768.5777 211.0972 -336009.8229 22159.4701 0.0000 0.0000 41425.1769 -222391.5263 150.6934 -263816.7032 -222348.0705 150.6934 -3235.8098 -2296.7687 921491.4634 -3235.8098 -2296.7687
LDB: ============= START OF LOAD BALANCING ============== 51.1793
LDB: Largest compute 200 load 0.429946 is 1.2% of average load 36.816276
LDB: Average compute 0.051592 is 0.1% of average load 36.816276
LDB: Partitioning computes with target load 3.681628
LDB: Increased migratable compute count from 2736 to 2736
LDB: Largest unpartitionable compute is 0.055835
LDB: ============== END OF LOAD BALANCING =============== 51.1814
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 51.1823
Info: Initial time: 4 CPUs 0.474409 s/step 5.49085 days/ns 3219.34 MB memory
TIMING: 100 CPU: 48.4131, 0.473548/step Wall: 48.4131, 0.473548/step, 0.0526165 hours remaining, 3219.339844 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 100 23587.3020 20475.3729 5773.0375 205.1509 -335896.4622 22125.7987 0.0000 0.0000 41455.8050 -222273.9950 150.8048 -263729.8001 -222326.1726 150.8048 -2788.3919 -2294.3880 921491.4634 -2788.3919 -2294.3880
ENERGY: 101 22287.2999 18933.8501 5770.3900 197.5201 -335238.2411 22065.3980 0.0000 0.0000 43590.2956 -222393.4875 158.5695 -265983.7831 -222319.4707 158.5695 -1880.2673 -2262.6846 921491.4634 -1880.2673 -2262.6846
ENERGY: 102 19420.3334 17951.6560 5762.8059 188.8891 -334088.2232 21980.7895 0.0000 0.0000 46153.7218 -222630.0274 167.8946 -268783.7492 -222317.3982 167.8946 -924.5794 -2215.2271 921491.4634 -924.5794 -2215.2271
ENERGY: 103 18429.6588 17794.2509 5753.5002 180.0834 -332765.4444 21898.9792 0.0000 0.0000 46061.5885 -222647.3834 167.5594 -268708.9719 -222315.0115 167.5594 -521.9323 -2162.1475 921491.4634 -521.9323 -2162.1475
ENERGY: 104 20135.5161 18313.1191 5745.4365 171.9705 -331716.6193 21838.6802 0.0000 0.0000 43114.8219 -222397.0750 156.8399 -265511.8969 -222300.0344 156.8399 -904.7453 -2132.5694 921491.4634 -904.7453 -2132.5694
ENERGY: 105 21674.8147 19112.5118 5740.5773 165.3638 -331353.5906 21791.8563 0.0000 0.0000 40663.3131 -222205.1535 147.9220 -262868.4666 -222297.2864 147.9220 -1781.0303 -2140.0925 921491.4634 -1781.0303 -2140.0925
ENERGY: 106 20688.3526 19760.1603 5739.0355 160.9482 -331684.6914 21743.4748 0.0000 0.0000 41270.8908 -222321.8291 150.1322 -263592.7200 -222299.8105 150.1322 -2687.8656 -2192.8738 921491.4634 -2687.8656 -2192.8738
ENERGY: 107 18828.1851 20041.3660 5739.7936 159.1631 -332486.5663 21693.8616 0.0000 0.0000 43452.4231 -222571.7738 158.0680 -266024.1969 -222302.3926 158.0680 -3435.4057 -2264.9714 921491.4634 -3435.4057 -2264.9714
ENERGY: 108 19374.7527 19955.6335 5740.9974 160.1493 -333435.9264 21654.4583 0.0000 0.0000 43952.1728 -222597.7625 159.8859 -266549.9353 -222305.0564 159.8859 -3989.5484 -2325.7046 921491.4634 -3989.5484 -2325.7046
ENERGY: 109 22394.0521 19651.8555 5740.7059 163.7566 -334323.6678 21623.9120 0.0000 0.0000 42380.9037 -222368.4819 154.1701 -264749.3856 -222289.2482 154.1701 -4162.2877 -2354.5142 921491.4634 -4162.2877 -2354.5142
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 110 24310.7312 19315.3192 5736.8740 169.5643 -334907.1599 21583.6717 0.0000 0.0000 41568.0397 -222222.9599 151.2131 -263790.9996 -222288.3777 151.2131 -3608.1962 -2356.1915 921491.4634 -3608.1962 -2356.1915
ENERGY: 111 22660.5935 19186.3868 5728.6091 176.9885 -335028.8259 21518.8536 0.0000 0.0000 43385.4034 -222371.9910 157.8242 -265757.3944 -222286.8996 157.8242 -2331.3776 -2338.2312 921491.4634 -2331.3776 -2338.2312
ENERGY: 112 19381.8198 19463.5170 5716.4074 185.3624 -334677.6374 21440.9489 0.0000 0.0000 45860.8185 -222628.7634 166.8291 -268489.5819 -222302.4569 166.8291 -894.2292 -2309.1964 921491.4634 -894.2292 -2309.1964
ENERGY: 113 18216.1581 20180.8084 5702.4491 194.0323 -334046.4825 21376.2232 0.0000 0.0000 45761.5815 -222615.2300 166.4681 -268376.8115 -222273.7401 166.4681 -55.6425 -2273.8625 921491.4634 -55.6425 -2273.8625
ENERGY: 114 19843.9972 21062.4096 5689.3793 202.2945 -333472.4289 21337.7637 0.0000 0.0000 42964.6870 -222371.8977 156.2937 -265336.5847 -222272.2453 156.2937 -128.5964 -2261.6571 921491.4634 -128.5964 -2261.6571
ENERGY: 115 21448.4486 21679.6563 5680.2429 209.5308 -333239.9681 21316.4507 0.0000 0.0000 40710.1056 -222195.5332 148.0922 -262905.6388 -222272.7007 148.0922 -905.3248 -2296.5621 921491.4634 -905.3248 -2296.5621
ENERGY: 116 20838.2583 21694.4197 5677.2615 215.2237 -333429.0368 21301.4964 0.0000 0.0000 41385.0931 -222317.2842 150.5476 -263702.3773 -222276.5256 150.5476 -2000.5240 -2380.1424 921491.4634 -2000.5240 -2380.1424
ENERGY: 117 19309.7303 21105.1713 5681.4214 219.0426 -333858.2254 21295.0742 0.0000 0.0000 43733.0003 -222514.7853 159.0886 -266247.7856 -222254.7024 159.0886 -3196.9894 -2479.5443 921491.4634 -3196.9894 -2479.5443
ENERGY: 118 19488.7486 20180.1712 5691.5867 220.7069 -334305.8417 21303.6951 0.0000 0.0000 44852.5145 -222568.4189 163.1611 -267420.9333 -222257.5956 163.1611 -4287.8518 -2560.8627 921491.4634 -4287.8518 -2560.8627
ENERGY: 119 21608.8170 19327.4369 5705.7183 220.1523 -334582.5765 21318.6507 0.0000 0.0000 43971.5398 -222430.2616 159.9564 -266401.8013 -222258.7218 159.9564 -4948.0951 -2603.4635 921491.4634 -4948.0951 -2603.4635
LDB: ============= START OF LOAD BALANCING ============== 60.6328
LDB: ============== END OF LOAD BALANCING =============== 60.6329
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 60.6334
TIMING: 120 CPU: 57.8607, 0.472378/step Wall: 57.8607, 0.472378/step, 0.0498622 hours remaining, 3219.488281 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 120 23278.7482 18843.5008 5721.1112 217.5091 -334559.3219 21317.8986 0.0000 0.0000 42838.0030 -222342.5510 155.8329 -265180.5540 -222260.9693 155.8329 -4802.3838 -2609.8232 921491.4634 -4802.3838 -2609.8232
ENERGY: 121 22753.8285 18833.9839 5735.1155 213.1885 -334109.3885 21287.1663 0.0000 0.0000 42902.9083 -222383.1976 156.0690 -265286.1059 -222238.8456 156.0690 -3789.7328 -2573.0323 921491.4634 -3789.7328 -2573.0323
ENERGY: 122 20911.3202 19183.7910 5744.9150 207.6394 -333246.0909 21235.0875 0.0000 0.0000 43471.2679 -222492.0698 158.1365 -265963.3377 -222236.2048 158.1365 -2259.2349 -2503.9465 921491.4634 -2259.2349 -2503.9465
ENERGY: 123 19716.6566 19702.2260 5748.9495 201.5075 -332195.6664 21181.3172 0.0000 0.0000 43159.1487 -222485.8610 157.0011 -265645.0096 -222233.3016 157.0011 -827.7757 -2423.1751 921491.4634 -827.7757 -2423.1751
ENERGY: 124 19701.7331 20151.8501 5747.1965 195.4812 -331340.9822 21138.0467 0.0000 0.0000 42008.6529 -222398.0216 152.8159 -264406.6745 -222234.8508 152.8159 8.3515 -2371.2952 921491.4634 8.3515 -2371.2952
ENERGY: 125 19961.8490 20319.7041 5741.5018 190.2907 -331002.3874 21106.9631 0.0000 0.0000 41347.6160 -222334.4627 150.4113 -263682.0787 -222218.5351 150.4113 16.1238 -2370.5229 921491.4634 16.1238 -2370.5229
ENERGY: 126 19913.8782 20060.3740 5734.4100 186.3237 -331257.3387 21089.4917 0.0000 0.0000 41888.6056 -222384.2555 152.3792 -264272.8611 -222220.0403 152.3792 -757.3347 -2430.8872 921491.4634 -757.3347 -2430.8872
ENERGY: 127 20034.1248 19457.5518 5728.8730 183.8512 -331985.2680 21088.4980 0.0000 0.0000 43047.2721 -222445.0971 156.5941 -265492.3692 -222223.2517 156.5941 -2122.5055 -2533.3235 921491.4634 -2122.5055 -2533.3235
ENERGY: 128 20681.9269 18818.3078 5727.0308 182.9174 -332977.2827 21101.0436 0.0000 0.0000 44006.3124 -222459.7437 160.0829 -266466.0562 -222232.5707 160.0829 -3698.9566 -2655.1908 921491.4634 -3698.9566 -2655.1908
ENERGY: 129 21368.2886 18554.7977 5729.8505 183.4688 -333997.8250 21115.0501 0.0000 0.0000 44607.0893 -222439.2801 162.2683 -267046.3694 -222215.2565 162.2683 -4993.9820 -2763.9222 921491.4634 -4993.9820 -2763.9222
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 130 21553.6086 18898.7762 5736.4508 185.0194 -334776.0136 21118.0422 0.0000 0.0000 44811.1497 -222472.9666 163.0106 -267284.1163 -222216.5364 163.0106 -5536.0554 -2842.3154 921491.4634 -5536.0554 -2842.3154
ENERGY: 131 21530.9954 19804.6629 5745.0872 187.0957 -335083.2643 21105.7069 0.0000 0.0000 44221.5103 -222488.2059 160.8657 -266709.7162 -222215.1804 160.8657 -5164.7862 -2872.9597 921491.4634 -5164.7862 -2872.9597
ENERGY: 132 21696.5182 20951.9798 5753.4447 189.2233 -334841.7367 21081.3851 0.0000 0.0000 42732.1266 -222437.0589 155.4477 -265169.1856 -222222.8145 155.4477 -4015.6409 -2856.5553 921491.4634 -4015.6409 -2856.5553
ENERGY: 133 21569.7010 21939.4306 5759.4053 191.1377 -334187.7137 21049.8506 0.0000 0.0000 41346.5715 -222331.6171 150.4075 -263678.1885 -222209.0241 150.4075 -2436.6193 -2806.2333 921491.4634 -2436.6193 -2806.2333
ENERGY: 134 20380.1719 22407.7422 5761.0449 192.4922 -333420.8524 21018.0949 0.0000 0.0000 41320.1609 -222341.1454 150.3114 -263661.3063 -222206.0446 150.3114 -846.9781 -2759.4267 921491.4634 -846.9781 -2759.4267
ENERGY: 135 18735.1492 22221.9400 5757.7067 193.2251 -332860.3440 20999.0422 0.0000 0.0000 42497.1277 -222456.1529 154.5929 -264953.2806 -222204.4869 154.5929 191.9082 -2745.1432 921491.4634 191.9082 -2745.1432
ENERGY: 136 18381.4539 21453.0791 5750.0867 193.4037 -332655.7485 21006.3295 0.0000 0.0000 43348.3541 -222523.0414 157.6894 -265871.3956 -222211.0690 157.6894 198.1851 -2776.3542 921491.4634 198.1851 -2776.3542
ENERGY: 137 19975.5716 20347.8313 5740.3098 193.2572 -332832.5915 21040.1067 0.0000 0.0000 43092.4470 -222443.0679 156.7585 -265535.5149 -222209.8934 156.7585 -927.2502 -2841.0684 921491.4634 -927.2502 -2841.0684
ENERGY: 138 21874.8526 19195.4801 5730.8549 192.8766 -333203.4340 21083.5324 0.0000 0.0000 42784.9639 -222340.8735 155.6399 -265125.8374 -222213.1811 155.6399 -2704.7054 -2927.3524 921491.4634 -2704.7054 -2927.3524
ENERGY: 139 22116.0296 18330.1124 5724.2506 192.4679 -333575.3358 21115.6333 0.0000 0.0000 43705.6789 -222391.1632 158.9892 -266096.8421 -222217.3484 158.9892 -4443.4106 -3015.1527 921491.4634 -4443.4106 -3015.1527
TIMING: 140 CPU: 67.3047, 0.472198/step Wall: 67.3047, 0.472198/step, 0.0472198 hours remaining, 3219.808594 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 140 20992.5976 17997.1577 5722.1741 192.2140 -333726.9442 21127.4061 0.0000 0.0000 45144.2514 -222551.1435 164.2224 -267695.3949 -222224.0363 164.2224 -5617.7627 -3080.3639 921491.4634 -5617.7627 -3080.3639
ENERGY: 141 20605.2146 18251.9194 5725.3083 192.2642 -333525.1324 21120.3060 0.0000 0.0000 45039.8865 -222590.2333 163.8427 -267630.1198 -222215.3922 163.8427 -6017.5038 -3087.0006 921491.4634 -6017.5038 -3087.0006
ENERGY: 142 21702.7399 18860.4297 5732.9228 192.6003 -332879.0280 21093.2714 0.0000 0.0000 42868.0674 -222428.9965 155.9422 -265297.0639 -222213.3922 155.9422 -5532.0376 -3029.5547 921491.4634 -5532.0376 -3029.5547
ENERGY: 143 22457.6180 19468.7636 5743.5741 193.1827 -331957.5933 21040.0377 0.0000 0.0000 40797.9947 -222256.4225 148.4119 -263054.4172 -222209.6225 148.4119 -4179.8278 -2928.5088 921491.4634 -4179.8278 -2928.5088
ENERGY: 144 21007.3340 19787.0057 5755.2166 193.9151 -331097.8395 20965.2215 0.0000 0.0000 41087.3102 -222301.8364 149.4643 -263389.1466 -222194.0940 149.4643 -2265.2408 -2825.3504 921491.4634 -2265.2408 -2825.3504
ENERGY: 145 18390.7600 19760.7602 5765.7577 194.6436 -330692.1922 20892.9233 0.0000 0.0000 43191.0819 -222496.2655 157.1173 -265687.3474 -222180.9591 157.1173 -495.5030 -2742.5239 921491.4634 -495.5030 -2742.5239
ENERGY: 146 17494.3906 19517.0964 5773.0763 195.1974 -330883.4475 20850.7304 0.0000 0.0000 44468.0627 -222584.8936 161.7626 -267052.9563 -222180.0852 161.7626 380.5830 -2698.3695 921491.4634 380.5830 -2698.3695
ENERGY: 147 19349.0816 19284.4053 5776.1299 195.3841 -331633.2792 20843.7952 0.0000 0.0000 43729.9297 -222454.5533 159.0775 -266184.4830 -222180.7855 159.0775 12.4494 -2697.6200 921491.4634 12.4494 -2697.6200
ENERGY: 148 21731.1610 19240.1452 5775.1362 195.0156 -332748.3459 20852.0477 0.0000 0.0000 42647.1433 -222307.6968 155.1386 -264954.8401 -222173.9039 155.1386 -1313.5163 -2742.2255 921491.4634 -1313.5163 -2742.2255
ENERGY: 149 22154.0982 19476.6234 5771.6403 193.9272 -333952.9654 20853.5363 0.0000 0.0000 43165.2620 -222337.8781 157.0234 -265503.1400 -222149.8009 157.0234 -2998.4811 -2814.2281 921491.4634 -2998.4811 -2814.2281
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 150 21015.8991 19956.3837 5767.3089 192.0924 -334899.3752 20845.5771 0.0000 0.0000 44606.5898 -222515.5242 162.2665 -267122.1140 -222153.2663 162.2665 -4472.9373 -2881.9211 921491.4634 -4472.9373 -2881.9211
ENERGY: 151 20656.1099 20586.9278 5763.7530 189.5631 -335303.4335 20835.7246 0.0000 0.0000 44710.6379 -222560.7173 162.6450 -267271.3552 -222155.1377 162.6450 -5407.8405 -2907.6330 921491.4634 -5407.8405 -2907.6330
ENERGY: 152 21757.0223 21203.4204 5761.8055 186.4838 -335072.1086 20820.7501 0.0000 0.0000 42914.6704 -222427.9562 156.1118 -265342.6266 -222175.0514 156.1118 -5552.0270 -2878.0875 921491.4634 -5552.0270 -2878.0875
ENERGY: 153 22396.4537 21618.6023 5761.5688 183.0547 -334307.6859 20787.1624 0.0000 0.0000 41296.2810 -222264.5630 150.2245 -263560.8440 -222152.0202 150.2245 -4765.4776 -2800.4121 921491.4634 -4765.4776 -2800.4121
ENERGY: 154 20952.1344 21640.3347 5761.9240 179.5647 -333344.9134 20735.3659 0.0000 0.0000 41746.1292 -222329.4607 151.8609 -264075.5899 -222148.7914 151.8609 -3178.1874 -2707.3605 921491.4634 -3178.1874 -2707.3605
ENERGY: 155 18734.5492 21249.5939 5761.4993 176.3183 -332564.0954 20691.4723 0.0000 0.0000 43448.4575 -222502.2050 158.0535 -265950.6625 -222145.9853 158.0535 -1408.3065 -2623.9032 921491.4634 -1408.3065 -2623.9032
ENERGY: 156 18312.4484 20599.9072 5758.8570 173.6449 -332218.9146 20684.3829 0.0000 0.0000 44137.5523 -222552.1218 160.5603 -266689.6741 -222166.8047 160.5603 -219.5097 -2571.5313 921491.4634 -219.5097 -2571.5313
ENERGY: 157 20043.0839 19943.2664 5753.0947 171.8900 -332363.0657 20715.7865 0.0000 0.0000 43325.6934 -222410.2509 157.6070 -265735.9443 -222155.5008 157.6070 -38.8545 -2554.7665 921491.4634 -38.8545 -2554.7665
ENERGY: 158 21695.0848 19425.3237 5743.5667 171.3409 -332829.8100 20761.5805 0.0000 0.0000 42713.6820 -222319.2314 155.3806 -265032.9134 -222157.3219 155.3806 -715.5936 -2586.7969 921491.4634 -715.5936 -2586.7969
ENERGY: 159 21695.6536 19084.6408 5730.9315 172.1899 -333376.4004 20800.7929 0.0000 0.0000 43483.6005 -222408.5911 158.1814 -265892.1916 -222160.0968 158.1814 -1882.1013 -2660.7875 921491.4634 -1882.1013 -2660.7875
TIMING: 160 CPU: 76.7363, 0.471579/step Wall: 76.7363, 0.471579/step, 0.044538 hours remaining, 3219.972656 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 21093.2842 18859.3045 5717.0749 174.4915 -333735.9152 20833.5471 0.0000 0.0000 44515.8597 -222542.3532 161.9365 -267058.2129 -222175.6785 161.9365 -3202.8704 -2752.7604 921491.4634 -3202.8704 -2752.7604
ENERGY: 161 21561.6001 18685.5959 5704.9782 178.2042 -333710.7594 20865.7132 0.0000 0.0000 44220.7114 -222493.9565 160.8628 -266714.6679 -222160.9737 160.8628 -4385.1101 -2823.4851 921491.4634 -4385.1101 -2823.4851
ENERGY: 162 22512.8125 18508.1492 5697.2826 183.0024 -333202.6494 20887.8856 0.0000 0.0000 43070.6067 -222342.9103 156.6790 -265413.5170 -222161.4905 156.6790 -5004.1553 -2859.8871 921491.4634 -5004.1553 -2859.8871
ENERGY: 163 21937.9852 18346.8657 5696.1509 188.4544 -332368.8223 20884.6195 0.0000 0.0000 43005.6962 -222309.0504 156.4429 -265314.7465 -222160.7800 156.4429 -4776.8219 -2868.7270 921491.4634 -4776.8219 -2868.7270
ENERGY: 164 19652.8066 18261.0401 5702.5306 194.0206 -331567.4471 20861.9109 0.0000 0.0000 44426.5345 -222468.6039 161.6115 -266895.1383 -222170.9034 161.6115 -3836.1733 -2870.4449 921491.4634 -3836.1733 -2870.4449
ENERGY: 165 18074.0952 18343.8151 5716.1638 199.2019 -331183.0468 20849.6743 0.0000 0.0000 45425.8565 -222574.2401 165.2468 -268000.0966 -222153.1698 165.2468 -2737.5186 -2867.1447 921491.4634 -2737.5186 -2867.1447
ENERGY: 166 18979.7070 18650.1655 5734.9735 203.3281 -331407.1006 20870.8939 0.0000 0.0000 44483.6889 -222484.3435 161.8194 -266968.0325 -222151.2327 161.8194 -1964.3637 -2870.3839 921491.4634 -1964.3637 -2870.3839
ENERGY: 167 21026.8308 19216.2869 5755.9248 205.8794 -332212.1864 20917.6389 0.0000 0.0000 42775.8062 -222313.8195 155.6066 -265089.6257 -222150.5298 155.6066 -1671.2500 -2889.5868 921491.4634 -1671.2500 -2889.5868
ENERGY: 168 21619.4182 19999.6891 5775.3367 206.4584 -333382.4927 20963.4338 0.0000 0.0000 42492.3350 -222325.8215 154.5754 -264818.1565 -222149.7706 154.5754 -1735.9905 -2933.5976 921491.4634 -1735.9905 -2933.5976
ENERGY: 169 20648.4664 20870.4071 5789.9166 204.9287 -334596.5070 20994.5723 0.0000 0.0000 43600.1910 -222488.0249 158.6055 -266088.2160 -222133.5313 158.6055 -2095.8776 -2988.7947 921491.4634 -2095.8776 -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 20485.0012 21574.3802 5797.0542 201.1981 -335480.2501 21017.8094 0.0000 0.0000 43834.2689 -222570.5380 159.4570 -266404.8069 -222135.2418 159.4570 -2696.1966 -3030.4960 921491.4634 -2696.1966 -3030.4960
ENERGY: 171 22225.3640 21884.1727 5796.1347 195.5169 -335757.0013 21036.7488 0.0000 0.0000 42205.8539 -222413.2102 153.5333 -264619.0642 -222135.5890 153.5333 -3373.1625 -3035.3578 921491.4634 -3373.1625 -3035.3578
ENERGY: 172 23612.5241 21689.2905 5788.4217 188.3823 -335345.7506 21036.2040 0.0000 0.0000 40787.7256 -222243.2025 148.3745 -263030.9281 -222132.3041 148.3745 -3754.4378 -3004.4812 921491.4634 -3754.4378 -3004.4812
ENERGY: 173 22089.5491 21081.4671 5776.7002 180.5475 -334414.6776 21003.0506 0.0000 0.0000 41986.3986 -222296.9646 152.7350 -264283.3632 -222121.1460 152.7350 -3608.5985 -2944.3813 921491.4634 -3608.5985 -2944.3813
ENERGY: 174 18699.8472 20250.6916 5763.7521 172.7179 -333314.9341 20954.5022 0.0000 0.0000 44924.4954 -222548.9277 163.4230 -267473.4231 -222120.6678 163.4230 -3086.0087 -2871.4630 921491.4634 -3086.0087 -2871.4630
ENERGY: 175 17219.9375 19455.5734 5752.1494 165.6559 -332464.6995 20928.3118 0.0000 0.0000 46291.0146 -222652.0569 168.3940 -268943.0715 -222120.1885 168.3940 -2676.4055 -2794.4451 921491.4634 -2676.4055 -2794.4451
ENERGY: 176 19195.1040 18891.7628 5743.5896 160.0071 -332124.2128 20943.2096 0.0000 0.0000 44722.5121 -222468.0277 162.6882 -267190.5397 -222127.3368 162.6882 -2658.3221 -2727.5043 921491.4634 -2658.3221 -2727.5043
ENERGY: 177 21863.3198 18664.1734 5738.9484 156.2659 -332371.2412 20981.6519 0.0000 0.0000 42714.2625 -222252.6194 155.3827 -264966.8819 -222125.5135 155.3827 -2870.6846 -2681.8089 921491.4634 -2870.6846 -2681.8089
ENERGY: 178 21917.7901 18733.9557 5737.6245 154.5770 -332975.2975 21015.2133 0.0000 0.0000 43101.1545 -222314.9823 156.7902 -265416.1368 -222126.1320 156.7902 -2936.2256 -2665.7682 921491.4634 -2936.2256 -2665.7682
ENERGY: 179 20058.5719 19018.0838 5738.2698 154.9022 -333648.1817 21038.3004 0.0000 0.0000 45070.9166 -222569.1371 163.9556 -267640.0536 -222127.1792 163.9556 -2805.2707 -2668.3443 921491.4634 -2805.2707 -2668.3443
TIMING: 180 CPU: 86.1547, 0.470921/step Wall: 86.1547, 0.470921/step, 0.0418596 hours remaining, 3220.113281 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 19770.2942 19384.7963 5738.8341 156.9935 -334084.3522 21065.2917 0.0000 0.0000 45324.2215 -222643.9210 164.8771 -267968.1425 -222142.6343 164.8771 -2684.8628 -2671.3560 921491.4634 -2684.8628 -2671.3560
ENERGY: 181 22122.8094 19693.8082 5737.3498 160.4696 -334134.1966 21097.1423 0.0000 0.0000 42906.0429 -222416.5744 156.0804 -265322.6173 -222134.4680 156.0804 -2655.0377 -2656.7563 921491.4634 -2655.0377 -2656.7563
ENERGY: 182 23922.3456 19800.0772 5732.0748 164.8150 -333691.2982 21109.5294 0.0000 0.0000 40770.0179 -222192.4382 148.3101 -262962.4561 -222132.7633 148.3101 -2461.5985 -2635.7203 921491.4634 -2461.5985 -2635.7203
ENERGY: 183 22149.3486 19677.1534 5722.7616 169.5349 -332921.8737 21084.4912 0.0000 0.0000 41834.8235 -222283.7605 152.1836 -264118.5840 -222131.2588 152.1836 -1990.8045 -2626.5157 921491.4634 -1990.8045 -2626.5157
ENERGY: 184 18376.8755 19424.9916 5710.5468 174.1844 -332181.9082 21042.4480 0.0000 0.0000 44880.5528 -222572.3090 163.2631 -267452.8618 -222144.6141 163.2631 -1576.6176 -2645.2274 921491.4634 -1576.6176 -2645.2274
ENERGY: 185 16957.7744 19234.6875 5697.7241 178.4155 -331895.6964 21023.9444 0.0000 0.0000 46149.4988 -222653.6517 167.8792 -268803.1506 -222128.1655 167.8792 -1752.9884 -2679.2077 921491.4634 -1752.9884 -2679.2077
ENERGY: 186 19266.0407 19234.9573 5686.4352 181.9571 -332240.0940 21043.7460 0.0000 0.0000 44391.5887 -222435.3690 161.4844 -266826.9577 -222129.2887 161.4844 -2596.4733 -2731.4263 921491.4634 -2596.4733 -2731.4263
ENERGY: 187 22073.2969 19471.4305 5678.7398 184.6336 -333156.1130 21076.9265 0.0000 0.0000 42449.0055 -222222.0800 154.4178 -264671.0855 -222130.9079 154.4178 -3641.8537 -2802.0867 921491.4634 -3641.8537 -2802.0867
ENERGY: 188 22101.1830 19886.6775 5676.0120 186.3502 -334382.7614 21093.9045 0.0000 0.0000 43113.1615 -222325.4726 156.8338 -265438.6342 -222135.3908 156.8338 -4316.2655 -2887.0591 921491.4634 -4316.2655 -2887.0591
ENERGY: 189 20394.2461 20391.8603 5678.8863 187.1154 -335558.5042 21096.5841 0.0000 0.0000 45245.6388 -222564.1732 164.5912 -267809.8120 -222116.4324 164.5912 -4451.6369 -2950.0786 921491.4634 -4451.6369 -2950.0786
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 190 20342.0725 20848.4449 5686.3597 187.0164 -336318.7432 21106.5488 0.0000 0.0000 45533.2634 -222615.0375 165.6375 -268148.3009 -222116.1591 165.6375 -4141.9209 -2962.8209 921491.4634 -4141.9209 -2962.8209
ENERGY: 191 22534.8505 21157.2826 5696.5257 186.2614 -336419.5250 21124.8645 0.0000 0.0000 43330.7335 -222389.0067 157.6253 -265719.7402 -222114.1141 157.6253 -3471.5975 -2915.5481 921491.4634 -3471.5975 -2915.5481
ENERGY: 192 23768.4830 21244.3747 5706.8010 185.1520 -335814.4789 21125.1404 0.0000 0.0000 41560.2537 -222224.2741 151.1848 -263784.5278 -222108.6418 151.1848 -2412.4654 -2830.7902 921491.4634 -2412.4654 -2830.7902
ENERGY: 193 21710.8594 21097.1072 5714.9848 184.0569 -334711.3256 21092.9043 0.0000 0.0000 42578.8349 -222332.5782 154.8901 -264911.4131 -222093.8903 154.8901 -1181.4694 -2735.1545 921491.4634 -1181.4694 -2735.1545
ENERGY: 194 18383.3648 20711.5281 5719.3482 183.2863 -333492.4630 21054.1041 0.0000 0.0000 44867.8137 -222573.0179 163.2168 -267440.8316 -222092.1688 163.2168 -314.8315 -2651.4482 921491.4634 -314.8315 -2651.4482
ENERGY: 195 17581.7012 20169.9814 5719.7968 183.0839 -332603.8308 21048.2210 0.0000 0.0000 45307.7485 -222593.2980 164.8171 -267901.0465 -222091.6061 164.8171 -398.0878 -2592.7756 921491.4634 -398.0878 -2592.7756
ENERGY: 196 19755.8664 19594.9319 5717.4229 183.5644 -332319.6950 21082.8579 0.0000 0.0000 43603.6154 -222381.4361 158.6180 -265985.0516 -222096.3127 158.6180 -1480.5941 -2574.8092 921491.4634 -1480.5941 -2574.8092
ENERGY: 197 21700.3672 19122.7579 5714.1451 184.7200 -332668.2731 21129.4588 0.0000 0.0000 42574.3654 -222242.4587 154.8738 -264816.8241 -222086.7180 154.8738 -3040.7438 -2596.5494 921491.4634 -3040.7438 -2596.5494
ENERGY: 198 21224.0061 18800.3005 5711.3574 186.3640 -333385.4997 21161.1534 0.0000 0.0000 43911.2864 -222391.0321 159.7372 -266302.3184 -222090.4392 159.7372 -4381.6809 -2646.7679 921491.4634 -4381.6809 -2646.7679
ENERGY: 199 20113.4047 18634.4039 5710.3429 188.2374 -334151.8586 21182.1777 0.0000 0.0000 45722.9589 -222600.3330 166.3276 -268323.2920 -222093.2751 166.3276 -5152.2285 -2691.5412 921491.4634 -5152.2285 -2691.5412
LDB: ============= START OF LOAD BALANCING ============== 98.347
LDB: Largest compute 200 load 0.425939 is 1.2% of average load 36.634221
LDB: Average compute 0.051333 is 0.1% of average load 36.634221
LDB: TIME 98.349 LOAD: AVG 36.6342 MAX 37.7136 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3220.43 MB
LDB: TIME 98.3511 LOAD: AVG 36.6342 MAX 37.5239 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 TorusLB MEM: 3220.43 MB
LDB: ============== END OF LOAD BALANCING =============== 98.353
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 98.3561
Info: Initial time: 4 CPUs 0.471538 s/step 5.45762 days/ns 3221.46 MB memory
TIMING: 200 CPU: 95.5768, 0.471105/step Wall: 95.5768, 0.471105/step, 0.0392587 hours remaining, 3221.464844 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 21073.6836 18595.6349 5711.8747 190.0258 -334670.2811 21209.9248 0.0000 0.0000 45319.1601 -222569.9772 164.8586 -267889.1373 -222114.5245 164.8586 -5241.8525 -2703.6813 921491.4634 -5241.8525 -2703.6813
ENERGY: 201 23380.1029 18674.3333 5716.2802 191.4188 -334751.7131 21239.1341 0.0000 0.0000 43222.4694 -222327.9743 157.2315 -265550.4437 -222100.1079 157.2315 -4546.2004 -2661.1901 921491.4634 -4546.2004 -2661.1901
ENERGY: 202 23622.8116 18850.8451 5722.5980 192.1474 -334305.3007 21243.2752 0.0000 0.0000 42432.5587 -222241.0648 154.3580 -264673.6235 -222096.8291 154.3580 -3005.0518 -2588.0014 921491.4634 -3005.0518 -2588.0014
ENERGY: 203 20743.8944 19130.0392 5729.2400 192.0764 -333501.9374 21215.8254 0.0000 0.0000 44059.6986 -222431.1635 160.2771 -266490.8621 -222093.6428 160.2771 -1046.8258 -2512.4435 921491.4634 -1046.8258 -2512.4435
ENERGY: 204 17862.6124 19486.9558 5734.1463 191.2124 -332722.2202 21188.8403 0.0000 0.0000 45629.4720 -222628.9811 165.9875 -268258.4530 -222116.7003 165.9875 452.9932 -2462.2930 921491.4634 452.9932 -2462.2930
ENERGY: 205 18189.0792 19868.9416 5735.7153 189.6741 -332398.2554 21197.9186 0.0000 0.0000 44690.7149 -222526.2118 162.5725 -267216.9267 -222099.8061 162.5725 731.8534 -2447.6354 921491.4634 731.8534 -2447.6354
ENERGY: 206 20668.8903 20170.9988 5732.9811 187.6404 -332716.3437 21241.8391 0.0000 0.0000 42439.0584 -222274.9357 154.3816 -264713.9941 -222100.3398 154.3816 -230.6570 -2488.2938 921491.4634 -230.6570 -2488.2938
ENERGY: 207 21693.8033 20338.2892 5726.5434 185.3060 -333603.9794 21289.9001 0.0000 0.0000 42143.6913 -222226.4460 153.3072 -264370.1373 -222103.0933 153.3072 -1896.3479 -2585.9683 921491.4634 -1896.3479 -2585.9683
ENERGY: 208 20293.2703 20371.8904 5718.1572 182.8654 -334789.2378 21322.2410 0.0000 0.0000 44428.6270 -222472.1865 161.6191 -266900.8135 -222122.6313 161.6191 -3669.0643 -2719.7952 921491.4634 -3669.0643 -2719.7952
ENERGY: 209 19428.8171 20325.0059 5710.3389 180.5135 -335910.2413 21349.5044 0.0000 0.0000 46273.6801 -222642.3814 168.3309 -268916.0615 -222106.7899 168.3309 -5197.7274 -2836.6306 921491.4634 -5197.7274 -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 21385.1734 20194.2569 5705.3139 178.4614 -336615.7766 21385.1095 0.0000 0.0000 45251.4334 -222516.0281 164.6123 -267767.4615 -222108.2015 164.6123 -6091.3662 -2896.2627 921491.4634 -6091.3662 -2896.2627
ENERGY: 211 24099.1928 19985.8632 5704.9373 176.9105 -336667.8925 21415.1476 0.0000 0.0000 43031.7284 -222254.1127 156.5376 -265285.8412 -222106.8540 156.5376 -5900.2977 -2885.1010 921491.4634 -5900.2977 -2885.1010
ENERGY: 212 23739.2709 19730.8222 5710.0295 176.0352 -336013.6223 21412.5982 0.0000 0.0000 42995.1638 -222249.7025 156.4046 -265244.8663 -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 -222097.3834 165.2210 -2174.3117 -2725.0841 921491.4634 -2174.3117 -2725.0841
ENERGY: 214 17315.5529 19421.7447 5733.3059 176.6827 -333645.3933 21358.4485 0.0000 0.0000 46958.4703 -222681.1884 170.8220 -269639.6586 -222093.7406 170.8220 -143.6685 -2626.0578 921491.4634 -143.6685 -2626.0578
ENERGY: 215 18210.5056 19441.9742 5746.5772 178.1492 -332787.3320 21379.5596 0.0000 0.0000 45302.6745 -222527.8915 164.7987 -267830.5661 -222091.0446 164.7987 784.0014 -2554.0368 921491.4634 784.0014 -2554.0368
ENERGY: 216 20973.4718 19522.5061 5756.9571 180.1770 -332560.1060 21436.4835 0.0000 0.0000 42442.1787 -222248.3317 154.3930 -264690.5105 -222073.6155 154.3930 420.9901 -2541.5428 921491.4634 420.9901 -2541.5428
ENERGY: 217 21778.3868 19581.4819 5762.2416 182.5517 -333010.6757 21497.2705 0.0000 0.0000 41983.6751 -222225.0682 152.7251 -264208.7433 -222064.4464 152.7251 -882.1699 -2598.7243 921491.4634 -882.1699 -2598.7243
ENERGY: 218 20165.9157 19540.0890 5761.2415 184.9927 -333856.1147 21546.6560 0.0000 0.0000 44178.6837 -222478.5360 160.7099 -266657.2197 -222068.8154 160.7099 -2628.0652 -2703.9746 921491.4634 -2628.0652 -2703.9746
ENERGY: 219 19429.8640 19413.3931 5754.3577 187.2447 -334778.0708 21596.8808 0.0000 0.0000 45751.9298 -222644.4007 166.4329 -268396.3305 -222073.1719 166.4329 -4457.7332 -2810.5237 921491.4634 -4457.7332 -2810.5237
TIMING: 220 CPU: 104.99, 0.470674/step Wall: 104.99, 0.470674/step, 0.036608 hours remaining, 3221.464844 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 -335473.8430 21655.3184 0.0000 0.0000 44539.5739 -222505.6534 162.0227 -267045.2273 -222092.6287 162.0227 -5898.3511 -2876.6576 921491.4634 -5898.3511 -2876.6576
ENERGY: 221 24234.7391 19146.8279 5730.1601 190.4777 -335718.7273 21699.4244 0.0000 0.0000 42467.0189 -222250.0792 154.4833 -264717.0980 -222077.7834 154.4833 -6342.7096 -2884.3551 921491.4634 -6342.7096 -2884.3551
ENERGY: 222 23735.1223 19085.7309 5717.7679 191.2894 -335388.9913 21700.3077 0.0000 0.0000 42702.0390 -222256.7342 155.3383 -264958.7732 -222075.6637 155.3383 -5368.7278 -2838.7016 921491.4634 -5368.7278 -2838.7016
ENERGY: 223 20286.4335 19110.8427 5708.3528 191.5579 -334633.3913 21665.5242 0.0000 0.0000 45168.7533 -222501.9268 164.3115 -267670.6802 -222072.2456 164.3115 -3322.8075 -2753.9474 921491.4634 -3322.8075 -2753.9474
ENERGY: 224 17721.9818 19276.3018 5703.4615 191.3517 -333831.1559 21637.4893 0.0000 0.0000 46650.8782 -222649.6915 169.7031 -269300.5697 -222098.2845 169.7031 -1151.0969 -2650.6854 921491.4634 -1151.0969 -2650.6854
ENERGY: 225 18451.5609 19639.7350 5703.5482 190.8347 -333424.4648 21647.4588 0.0000 0.0000 45301.5805 -222489.7467 164.7947 -267791.3272 -222079.9378 164.7947 226.2573 -2563.9720 921491.4634 226.2573 -2563.9720
ENERGY: 226 20569.7733 20147.6376 5707.2430 190.0457 -333606.5695 21686.9380 0.0000 0.0000 43034.1678 -222270.7642 156.5465 -265304.9319 -222078.6802 156.5465 530.9032 -2526.3323 921491.4634 530.9032 -2526.3323
ENERGY: 227 21011.1676 20670.4533 5712.3895 189.0770 -334317.7220 21728.2283 0.0000 0.0000 42721.7945 -222284.6118 155.4101 -265006.4063 -222080.2096 155.4101 -104.6489 -2553.6074 921491.4634 -104.6489 -2553.6074
ENERGY: 228 19866.2928 21035.8345 5716.6482 188.0081 -335312.4268 21761.2923 0.0000 0.0000 44242.5386 -222501.8124 160.9422 -266744.3510 -222102.7893 160.9422 -1440.0182 -2625.9673 921491.4634 -1440.0182 -2625.9673
ENERGY: 229 19874.0813 21137.5587 5718.5477 187.0043 -336264.4468 21796.8119 0.0000 0.0000 44976.5836 -222573.8592 163.6124 -267550.4428 -222086.0491 163.6124 -3234.4608 -2710.7215 921491.4634 -3234.4608 -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 21999.2456 20926.2537 5717.1889 185.9786 -336838.6564 21834.6450 0.0000 0.0000 43751.0551 -222424.2895 159.1543 -266175.3446 -222088.6910 159.1543 -4902.3780 -2766.0558 921491.4634 -4902.3780 -2766.0558
ENERGY: 231 23806.6618 20470.3272 5713.0793 184.9073 -336794.0751 21849.7233 0.0000 0.0000 42506.4015 -222262.9748 154.6266 -264769.3763 -222089.4823 154.6266 -5730.6842 -2773.7616 921491.4634 -5730.6842 -2773.7616
ENERGY: 232 22812.6530 19886.6600 5707.7133 183.7520 -336072.1014 21820.0135 0.0000 0.0000 43315.5694 -222345.7402 157.5701 -265661.3097 -222098.2755 157.5701 -5301.5937 -2731.4986 921491.4634 -5301.5937 -2731.4986
ENERGY: 233 20035.6403 19318.2041 5703.4910 182.6157 -334889.2829 21760.7375 0.0000 0.0000 45350.0989 -222538.4954 164.9712 -267888.5943 -222089.6823 164.9712 -3899.2117 -2646.7387 921491.4634 -3899.2117 -2646.7387
ENERGY: 234 18553.6066 18856.0073 5702.3325 181.3395 -333642.4871 21712.9298 0.0000 0.0000 46049.0874 -222587.1840 167.5139 -268636.2714 -222086.3331 167.5139 -2187.7193 -2534.9737 921491.4634 -2187.7193 -2534.9737
ENERGY: 235 19419.0966 18603.4159 5705.8180 179.9133 -332789.1749 21702.6095 0.0000 0.0000 44750.4958 -222427.8258 162.7900 -267178.3216 -222083.1204 162.7900 -820.1737 -2429.4349 921491.4634 -820.1737 -2429.4349
ENERGY: 236 20566.0778 18629.0999 5714.2865 178.3391 -332585.8846 21721.5011 0.0000 0.0000 43477.4014 -222299.1788 158.1588 -265776.5802 -222073.0119 158.1588 -108.6483 -2371.7044 921491.4634 -108.6483 -2371.7044
ENERGY: 237 20196.0058 18940.2030 5726.8243 176.7459 -333068.3185 21749.0155 0.0000 0.0000 43898.3781 -222381.1460 159.6902 -266279.5241 -222063.3606 159.6902 -172.1589 -2373.2012 921491.4634 -172.1589 -2373.2012
ENERGY: 238 19419.4413 19404.0883 5740.6977 175.0128 -333964.3151 21778.9042 0.0000 0.0000 44901.2438 -222544.9271 163.3384 -267446.1708 -222065.9778 163.3384 -987.6014 -2425.5310 921491.4634 -987.6014 -2425.5310
ENERGY: 239 20428.8616 19846.5440 5752.8836 173.1946 -334966.8377 21816.7508 0.0000 0.0000 44416.4634 -222532.1398 161.5749 -266948.6032 -222068.9826 161.5749 -2385.1782 -2499.0797 921491.4634 -2385.1782 -2499.0797
TIMING: 240 CPU: 114.393, 0.470159/step Wall: 114.393, 0.470159/step, 0.0339559 hours remaining, 3221.464844 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 240 22861.0421 20119.9136 5760.6909 171.4213 -335766.3624 21854.4252 0.0000 0.0000 42641.4776 -222357.3919 155.1180 -264998.8694 -222074.0952 155.1180 -3844.9085 -2568.3896 921491.4634 -3844.9085 -2568.3896
ENERGY: 241 23920.0053 20195.4874 5762.7124 169.9827 -336129.3251 21865.1031 0.0000 0.0000 41957.8936 -222258.1406 152.6313 -264216.0342 -222063.9158 152.6313 -4724.4492 -2616.3454 921491.4634 -4724.4492 -2616.3454
ENERGY: 242 22110.7715 20111.8210 5758.5347 169.0441 -335904.8195 21831.0566 0.0000 0.0000 43526.8721 -222396.7195 158.3388 -265923.5915 -222063.5735 158.3388 -4623.1689 -2633.0914 921491.4634 -4623.1689 -2633.0914
ENERGY: 243 19462.3619 19969.6447 5749.3614 168.8705 -335233.7068 21770.4747 0.0000 0.0000 45537.0691 -222575.9245 165.6513 -268112.9936 -222061.6673 165.6513 -3760.4505 -2614.6993 921491.4634 -3760.4505 -2614.6993
ENERGY: 244 18822.2464 19849.3936 5737.4544 169.6534 -334482.6009 21720.5675 0.0000 0.0000 45629.1663 -222554.1193 165.9864 -268183.2856 -222078.7769 165.9864 -2667.7298 -2573.2150 921491.4634 -2667.7298 -2573.2150
ENERGY: 245 20148.2369 19811.7601 5725.7784 171.4559 -334087.5946 21701.2469 0.0000 0.0000 44168.5248 -222360.5915 160.6730 -266529.1164 -222068.6364 160.6730 -1771.6901 -2533.5455 921491.4634 -1771.6901 -2533.5455
ENERGY: 246 20878.5481 19853.7026 5716.8932 174.1558 -334213.1205 21705.0849 0.0000 0.0000 43600.4182 -222284.3176 158.6063 -265884.7359 -222067.4294 158.6063 -1173.7930 -2523.3912 921491.4634 -1173.7930 -2523.3912
ENERGY: 247 19868.5286 19979.6441 5712.7400 177.5412 -334802.1841 21719.8453 0.0000 0.0000 44912.1913 -222431.6935 163.3782 -267343.8848 -222068.1392 163.3782 -983.0000 -2552.5931 921491.4634 -983.0000 -2552.5931
ENERGY: 248 19035.4925 20164.4297 5713.8450 181.3144 -335623.1352 21746.4309 0.0000 0.0000 46185.9363 -222595.6865 168.0117 -268781.6227 -222090.3127 168.0117 -1359.1247 -2608.3067 921491.4634 -1359.1247 -2608.3067
ENERGY: 249 20484.3305 20353.6194 5719.1623 185.0800 -336433.0065 21788.9032 0.0000 0.0000 45370.8152 -222531.0959 165.0466 -267901.9111 -222082.9711 165.0466 -2308.0287 -2671.2386 921491.4634 -2308.0287 -2671.2386
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 -336907.4407 21832.9287 0.0000 0.0000 43252.1659 -222329.9457 157.3395 -265582.1116 -222084.2878 157.3395 -3365.2096 -2722.3880 921491.4634 -3365.2096 -2722.3880
ENERGY: 251 24002.1398 20302.5995 5731.6573 191.5295 -336816.8445 21849.8671 0.0000 0.0000 42475.2393 -222263.8121 154.5132 -264739.0514 -222084.8989 154.5132 -3958.0340 -2753.0724 921491.4634 -3958.0340 -2753.0724
ENERGY: 252 21994.9041 20013.1597 5733.2541 193.8023 -336093.2673 21826.9294 0.0000 0.0000 43905.3722 -222425.8455 159.7157 -266331.2177 -222091.3304 159.7157 -3843.4682 -2758.0339 921491.4634 -3843.4682 -2758.0339
ENERGY: 253 19499.8637 19667.1120 5729.5496 195.2411 -334977.1803 21784.0535 0.0000 0.0000 45520.0193 -222581.3411 165.5893 -268101.3604 -222082.7204 165.5893 -3300.1273 -2735.8132 921491.4634 -3300.1273 -2735.8132
ENERGY: 254 19073.0882 19348.2294 5720.5008 195.9622 -333839.8795 21752.6522 0.0000 0.0000 45220.9196 -222528.5270 164.5013 -267749.4466 -222080.4685 164.5013 -2707.1337 -2696.1701 921491.4634 -2707.1337 -2696.1701
ENERGY: 255 20324.2312 19109.4101 5707.6062 196.0620 -333099.9230 21746.1514 0.0000 0.0000 43667.4212 -222349.0409 158.8501 -266016.4621 -222078.3974 158.8501 -2282.5425 -2662.7814 921491.4634 -2282.5425 -2662.7814
ENERGY: 256 20899.4410 18950.9578 5693.4518 195.6570 -332975.5971 21757.6846 0.0000 0.0000 43181.1613 -222297.2437 157.0812 -265478.4050 -222071.2739 157.0812 -2042.2409 -2664.5199 921491.4634 -2042.2409 -2664.5199
ENERGY: 257 20029.5653 18878.1873 5681.1759 194.7976 -333481.0037 21780.2418 0.0000 0.0000 44488.5470 -222428.4890 161.8371 -266917.0359 -222060.1683 161.8371 -2035.5363 -2692.1442 921491.4634 -2035.5363 -2692.1442
ENERGY: 258 19453.5867 18882.0667 5673.2911 193.6684 -334373.1543 21817.5076 0.0000 0.0000 45796.2579 -222556.7761 166.5942 -268353.0340 -222062.0607 166.5942 -2331.2328 -2737.1920 921491.4634 -2331.2328 -2737.1920
ENERGY: 259 20717.7708 18984.1030 5671.3007 192.3773 -335369.5276 21871.0064 0.0000 0.0000 45431.1555 -222501.8138 165.2661 -267932.9693 -222063.7305 165.2661 -2890.3671 -2780.4961 921491.4634 -2890.3671 -2780.4961
TIMING: 260 CPU: 123.786, 0.469639/step Wall: 123.786, 0.469639/step, 0.0313093 hours remaining, 3221.769531 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 260 22744.9542 19188.2463 5675.1875 191.0393 -336169.7726 21924.7892 0.0000 0.0000 44083.4306 -222362.1255 160.3634 -266445.5561 -222069.6811 160.3634 -3407.4793 -2810.9878 921491.4634 -3407.4793 -2810.9878
ENERGY: 261 23215.5572 19485.4656 5683.6413 189.7700 -336523.9798 21953.3900 0.0000 0.0000 43676.0234 -222320.1322 158.8814 -265996.1556 -222052.8235 158.8814 -3555.3695 -2822.8648 921491.4634 -3555.3695 -2822.8648
ENERGY: 262 21606.2723 19814.6779 5694.0656 188.7122 -336291.7857 21947.6072 0.0000 0.0000 44601.6346 -222438.8159 162.2485 -267040.4505 -222052.4322 162.2485 -3214.7560 -2810.4637 921491.4634 -3214.7560 -2810.4637
ENERGY: 263 19781.1228 20140.5624 5703.8103 187.9445 -335614.9711 21924.4738 0.0000 0.0000 45349.7771 -222527.2803 164.9700 -267877.0573 -222051.1546 164.9700 -2647.8115 -2773.3903 921491.4634 -2647.8115 -2773.3903
ENERGY: 264 19385.2260 20436.4307 5710.6950 187.5052 -334855.9510 21907.7771 0.0000 0.0000 44751.4783 -222476.8387 162.7936 -267228.3170 -222069.1982 162.7936 -2191.1927 -2723.5294 921491.4634 -2191.1927 -2723.5294
ENERGY: 265 19946.8416 20681.9927 5713.6241 187.4392 -334395.6631 21906.0162 0.0000 0.0000 43607.6373 -222352.1119 158.6326 -265959.7493 -222054.3370 158.6326 -2038.0573 -2683.6035 921491.4634 -2038.0573 -2683.6035
ENERGY: 266 20048.7899 20788.8701 5712.1327 187.6137 -334399.4575 21914.4803 0.0000 0.0000 43399.3796 -222348.1911 157.8750 -265747.5707 -222054.3633 157.8750 -2130.7241 -2664.5956 921491.4634 -2130.7241 -2664.5956
ENERGY: 267 19648.0905 20691.2679 5707.0583 187.8501 -334831.4853 21930.8373 0.0000 0.0000 44220.2168 -222446.1644 160.8610 -266666.3813 -222055.6583 160.8610 -2435.4235 -2662.6783 921491.4634 -2435.4235 -2662.6783
ENERGY: 268 19962.9160 20375.7515 5700.1930 187.9286 -335513.7445 21959.1256 0.0000 0.0000 44823.5377 -222504.2921 163.0557 -267327.8298 -222075.9872 163.0557 -2903.2125 -2658.6181 921491.4634 -2903.2125 -2658.6181
ENERGY: 269 21396.7813 19927.1701 5694.0390 187.7639 -336221.0656 21997.2159 0.0000 0.0000 44586.5099 -222431.5855 162.1935 -267018.0954 -222066.1970 162.1935 -3401.4129 -2647.2950 921491.4634 -3401.4129 -2647.2950
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 270 22620.1932 19450.9166 5690.3173 187.1618 -336650.6769 22028.8069 0.0000 0.0000 44308.0076 -222365.2735 161.1804 -266673.2811 -222067.0431 161.1804 -3583.3634 -2617.7583 921491.4634 -3583.3634 -2617.7583
ENERGY: 271 22345.5822 19078.8064 5690.0209 186.1610 -336571.7886 22035.2499 0.0000 0.0000 44829.4474 -222406.5209 163.0772 -267235.9682 -222066.8383 163.0772 -3261.2174 -2569.2622 921491.4634 -3261.2174 -2569.2622
ENERGY: 272 21021.5583 18896.0660 5692.8269 184.9335 -335921.4611 22015.0578 0.0000 0.0000 45607.7077 -222503.3109 165.9083 -268111.0186 -222081.1571 165.9083 -2551.9684 -2501.8805 921491.4634 -2551.9684 -2501.8805
ENERGY: 273 20123.2136 18932.9079 5697.5118 183.8526 -334925.7009 21985.5294 0.0000 0.0000 45502.7161 -222499.9695 165.5264 -268002.6856 -222069.0458 165.5264 -1837.1976 -2434.6760 921491.4634 -1837.1976 -2434.6760
ENERGY: 274 20074.7417 19121.4861 5701.6806 183.0070 -333931.6255 21965.2975 0.0000 0.0000 44478.5176 -222406.8951 161.8006 -266885.4126 -222066.8027 161.8006 -1366.5214 -2384.6635 921491.4634 -1366.5214 -2384.6635
ENERGY: 275 20005.4317 19374.0680 5703.3424 182.5376 -333318.5602 21960.8298 0.0000 0.0000 43741.9683 -222350.3823 159.1213 -266092.3507 -222065.7691 159.1213 -1269.7932 -2374.8869 921491.4634 -1269.7932 -2374.8869
ENERGY: 276 19401.8501 19594.7508 5701.2547 182.4904 -333292.1279 21971.0408 0.0000 0.0000 44028.5272 -222412.2139 160.1637 -266440.7411 -222072.9393 160.1637 -1580.1301 -2417.6041 921491.4634 -1580.1301 -2417.6041
ENERGY: 277 19149.2972 19724.7161 5695.5210 182.9396 -333864.3452 21997.2385 0.0000 0.0000 44632.8112 -222481.8216 162.3619 -267114.6328 -222061.0986 162.3619 -2311.7546 -2498.0545 921491.4634 -2311.7546 -2498.0545
ENERGY: 278 20199.4577 19713.7761 5686.9122 183.6585 -334821.1002 22041.3357 0.0000 0.0000 44532.2540 -222463.7060 161.9961 -266995.9600 -222063.4129 161.9961 -3254.8157 -2593.7697 921491.4634 -3254.8157 -2593.7697
ENERGY: 279 21984.3649 19593.9432 5677.5176 184.5187 -335888.5799 22096.4197 0.0000 0.0000 43975.0880 -222376.7277 159.9693 -266351.8158 -222065.2022 159.9693 -4044.3213 -2682.8390 921491.4634 -4044.3213 -2682.8390
TIMING: 280 CPU: 133.166, 0.468991/step Wall: 133.166, 0.468991/step, 0.0286606 hours remaining, 3221.769531 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 280 22859.3229 19458.4368 5670.0026 185.3899 -336752.6631 22145.1353 0.0000 0.0000 44066.7339 -222367.6417 160.3027 -266434.3756 -222073.4245 160.3027 -4286.3893 -2748.0547 921491.4634 -4286.3893 -2748.0547
ENERGY: 281 22172.5957 19445.1185 5667.0588 186.2206 -337154.6801 22172.1190 0.0000 0.0000 45063.2424 -222448.3251 163.9277 -267511.5675 -222064.8517 163.9277 -3881.2951 -2782.5902 921491.4634 -3881.2951 -2782.5902
ENERGY: 282 20943.7897 19615.5381 5669.9796 186.8360 -336942.5033 22176.7653 0.0000 0.0000 45823.3371 -222526.2576 166.6927 -268349.5946 -222063.3314 166.6927 -2992.3271 -2779.3668 921491.4634 -2992.3271 -2779.3668
ENERGY: 283 20432.1061 19966.6616 5678.8137 187.1634 -336251.9200 22171.0647 0.0000 0.0000 45328.8520 -222487.2585 164.8939 -267816.1105 -222060.8458 164.8939 -2008.7736 -2748.2306 921491.4634 -2008.7736 -2748.2306
ENERGY: 284 20506.3999 20401.8823 5692.0830 187.1346 -335412.6299 22166.2908 0.0000 0.0000 44071.4481 -222387.3912 160.3198 -266458.8393 -222061.5538 160.3198 -1267.2791 -2712.3902 921491.4634 -1267.2791 -2712.3902
ENERGY: 285 20203.3287 20789.9629 5707.3564 186.7145 -334827.1965 22167.0164 0.0000 0.0000 43418.2632 -222354.5543 157.9437 -265772.8175 -222053.5964 157.9437 -1010.8438 -2700.0820 921491.4634 -1010.8438 -2700.0820
ENERGY: 286 19396.6309 20966.5622 5721.5031 185.8229 -334658.1147 22176.6862 0.0000 0.0000 43785.6883 -222425.2210 159.2803 -266210.9093 -222054.0580 159.2803 -1306.7503 -2717.2847 921491.4634 -1306.7503 -2717.2847
ENERGY: 287 19176.1191 20856.7822 5731.9346 184.4714 -334918.1478 22200.2909 0.0000 0.0000 44282.9439 -222485.6057 161.0892 -266768.5496 -222055.7251 161.0892 -2148.9613 -2753.3344 921491.4634 -2148.9613 -2753.3344
ENERGY: 288 20263.2089 20475.2850 5736.9557 182.7335 -335468.3145 22237.9036 0.0000 0.0000 44116.9905 -222455.2373 160.4855 -266572.2279 -222066.9051 160.4855 -3310.5879 -2790.1554 921491.4634 -3310.5879 -2790.1554
ENERGY: 289 21886.4834 19928.6977 5736.1905 180.7560 -336126.9118 22279.0689 0.0000 0.0000 43733.4514 -222382.2639 159.0903 -266115.7154 -222062.2722 159.0903 -4368.9814 -2809.8749 921491.4634 -4368.9814 -2809.8749
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 290 22615.9843 19325.5264 5730.3279 178.6973 -336571.4570 22308.2173 0.0000 0.0000 44027.4237 -222385.2801 160.1597 -266412.7037 -222063.4682 160.1597 -4815.3286 -2796.0390 921491.4634 -4815.3286 -2796.0390
ENERGY: 291 22115.7701 18802.2908 5721.4122 176.7646 -336554.3554 22315.5629 0.0000 0.0000 44963.0867 -222459.4681 163.5634 -267422.5548 -222063.1772 163.5634 -4450.6673 -2738.1108 921491.4634 -4450.6673 -2738.1108
ENERGY: 292 21262.5909 18472.4015 5712.2431 175.1751 -335987.2698 22302.8783 0.0000 0.0000 45560.3454 -222501.6355 165.7360 -268061.9809 -222072.5161 165.7360 -3435.4155 -2639.3512 921491.4634 -3435.4155 -2639.3512
ENERGY: 293 20783.4662 18411.7342 5705.7252 174.1484 -335092.9705 22279.1180 0.0000 0.0000 45283.4160 -222455.3625 164.7286 -267738.7785 -222061.5454 164.7286 -2166.7336 -2517.2544 921491.4634 -2166.7336 -2517.2544
ENERGY: 294 20398.6129 18589.6437 5703.5791 173.8101 -334179.1787 22254.0798 0.0000 0.0000 44662.2338 -222397.2193 162.4689 -267059.4531 -222058.8851 162.4689 -1006.6042 -2405.5593 921491.4634 -1006.6042 -2405.5593
ENERGY: 295 19706.6742 18924.3584 5706.2255 174.2141 -333602.5016 22236.6567 0.0000 0.0000 44449.5913 -222404.7814 161.6954 -266854.3727 -222057.5861 161.6954 -311.5567 -2335.1539 921491.4634 -311.5567 -2335.1539
ENERGY: 296 19122.8991 19301.4534 5712.5929 175.3096 -333576.4727 22236.1188 0.0000 0.0000 44573.6030 -222454.4959 162.1465 -267028.0989 -222067.3938 162.1465 -347.2084 -2322.9740 921491.4634 -347.2084 -2322.9740
ENERGY: 297 19439.7490 19641.8019 5720.7182 176.9777 -334148.9755 22258.2524 0.0000 0.0000 44466.2678 -222445.2085 161.7561 -266911.4764 -222050.8186 161.7561 -1189.5388 -2359.0876 921491.4634 -1189.5388 -2359.0876
ENERGY: 298 20578.5047 19886.6667 5727.8935 178.9488 -335137.5240 22299.1409 0.0000 0.0000 44067.5344 -222398.8350 160.3056 -266466.3694 -222053.6274 160.3056 -2519.0814 -2427.9310 921491.4634 -2519.0814 -2427.9310
ENERGY: 299 21598.9655 20050.9663 5731.9441 180.9390 -336266.8204 22346.0656 0.0000 0.0000 43977.6323 -222380.3077 159.9785 -266357.9400 -222056.3727 159.9785 -3820.1264 -2506.2688 921491.4634 -3820.1264 -2506.2688
LDB: ============= START OF LOAD BALANCING ============== 145.342
LDB: Largest compute 200 load 0.521497 is 1.1% of average load 45.776142
LDB: Average compute 0.064143 is 0.1% of average load 45.776142
LDB: TIME 145.344 LOAD: AVG 45.7761 MAX 46.9779 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3221.97 MB
LDB: TIME 145.344 LOAD: AVG 45.7761 MAX 46.9779 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 RefineTorusLB MEM: 3221.97 MB
LDB: TIME 145.36 LOAD: AVG 45.7761 MAX 46.2989 PROXIES: TOTAL 113 MAXPE 29 MAXPATCH 1 RefineTorusLB MEM: 3221.97 MB
LDB: ============== END OF LOAD BALANCING =============== 145.361
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 145.362
Info: Initial time: 4 CPUs 0.469577 s/step 5.43492 days/ns 3221.97 MB memory
TIMING: 300 CPU: 142.555, 0.469468/step Wall: 142.555, 0.469468/step, 0.0260815 hours remaining, 3221.968750 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 300 21869.9881 20174.1891 5731.6695 182.6816 -337209.9031 22385.4779 0.0000 0.0000 44423.7998 -222442.0972 161.6016 -266865.8970 -222076.5868 161.6016 -4600.9409 -2563.6020 921491.4634 -4600.9409 -2563.6020
ENERGY: 301 21754.7697 20299.7854 5727.3852 184.0330 -337665.1000 22409.6625 0.0000 0.0000 44817.7468 -222471.7173 163.0346 -267289.4641 -222059.2467 163.0346 -4657.8464 -2584.2294 921491.4634 -4657.8464 -2584.2294
ENERGY: 302 21723.0647 20395.7909 5720.2599 184.8676 -337483.0151 22416.9291 0.0000 0.0000 44599.2670 -222442.8359 162.2399 -267042.1029 -222057.3398 162.2399 -3958.8649 -2554.2737 921491.4634 -3958.8649 -2554.2737
ENERGY: 303 21512.5328 20430.0802 5712.5286 185.2198 -336784.9549 22409.2047 0.0000 0.0000 44154.6910 -222380.6978 160.6226 -266535.3888 -222054.2087 160.6226 -2717.2719 -2487.9823 921491.4634 -2717.2719 -2487.9823
ENERGY: 304 20579.5056 20379.6044 5706.6112 185.2163 -335895.7342 22392.3086 0.0000 0.0000 44259.5533 -222392.9349 161.0041 -266652.4882 -222063.7236 161.0041 -1310.8210 -2411.5372 921491.4634 -1310.8210 -2411.5372
ENERGY: 305 19294.2488 20267.1924 5704.5649 185.0761 -335184.3674 22377.9874 0.0000 0.0000 44903.5552 -222451.7425 163.3468 -267355.2978 -222049.0629 163.3468 -285.4666 -2359.8440 921491.4634 -285.4666 -2359.8440
ENERGY: 306 18813.6234 20091.4459 5706.8791 184.8700 -334861.4711 22380.1168 0.0000 0.0000 45195.6071 -222488.9287 164.4092 -267684.5358 -222048.9452 164.4092 -34.4476 -2342.9901 921491.4634 -34.4476 -2342.9901
ENERGY: 307 19699.8291 19880.2868 5712.8835 184.6555 -334994.2776 22404.6077 0.0000 0.0000 44676.1363 -222435.8788 162.5195 -267112.0151 -222050.4563 162.5195 -686.7126 -2362.0197 921491.4634 -686.7126 -2362.0197
ENERGY: 308 21066.5789 19666.1165 5720.7563 184.4262 -335495.7172 22443.3089 0.0000 0.0000 44039.4395 -222375.0909 160.2034 -266414.5304 -222060.2280 160.2034 -1960.6043 -2406.6007 921491.4634 -1960.6043 -2406.6007
ENERGY: 309 21696.0233 19507.1876 5728.2464 184.2113 -336171.4691 22480.8019 0.0000 0.0000 44190.3410 -222384.6576 160.7523 -266574.9986 -222050.0293 160.7523 -3383.0056 -2467.8900 921491.4634 -3383.0056 -2467.8900
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 310 21508.7273 19421.0236 5732.7586 183.9063 -336693.8604 22505.8454 0.0000 0.0000 44871.0069 -222470.5922 163.2284 -267341.5991 -222052.4937 163.2284 -4424.6315 -2515.2223 921491.4634 -4424.6315 -2515.2223
ENERGY: 311 21459.6722 19421.2606 5732.5580 183.4896 -336798.7860 22515.0558 0.0000 0.0000 44986.9609 -222499.7891 163.6502 -267486.7499 -222053.3066 163.6502 -4795.7695 -2523.0993 921491.4634 -4795.7695 -2523.0993
ENERGY: 312 21894.2738 19475.0867 5727.0397 182.9545 -336390.8674 22507.7147 0.0000 0.0000 44171.5549 -222432.2430 160.6840 -266603.7979 -222064.5092 160.6840 -4390.5735 -2479.7747 921491.4634 -4390.5735 -2479.7747
ENERGY: 313 21935.6983 19529.7471 5717.1322 182.3602 -335633.4772 22483.0128 0.0000 0.0000 43439.9889 -222345.5377 158.0227 -265785.5265 -222050.9853 158.0227 -3324.4414 -2406.1160 921491.4634 -3324.4414 -2406.1160
ENERGY: 314 20774.0371 19507.1857 5704.6248 181.6523 -334801.1003 22445.5162 0.0000 0.0000 43813.5137 -222374.5705 159.3815 -266188.0841 -222048.2691 159.3815 -1862.2382 -2326.9767 921491.4634 -1862.2382 -2326.9767
ENERGY: 315 19161.1202 19408.2597 5692.2116 180.8666 -334233.4701 22410.8356 0.0000 0.0000 44907.4428 -222472.7335 163.3609 -267380.1764 -222046.1397 163.3609 -549.3942 -2270.2360 921491.4634 -549.3942 -2270.2360
ENERGY: 316 18669.4292 19303.6209 5682.5271 180.0732 -334172.3643 22398.3987 0.0000 0.0000 45428.4347 -222509.8805 165.2562 -267938.3152 -222062.0709 165.2562 64.5861 -2251.8060 921491.4634 64.5861 -2251.8060
ENERGY: 317 19739.5967 19309.4454 5677.5265 179.4130 -334705.9337 22416.0667 0.0000 0.0000 44959.2153 -222424.6701 163.5493 -267383.8854 -222046.6268 163.5493 -296.1490 -2282.4175 921491.4634 -296.1490 -2282.4175
ENERGY: 318 21109.3876 19471.3045 5677.4840 178.9393 -335675.6976 22454.1807 0.0000 0.0000 44425.4199 -222358.9816 161.6075 -266784.4016 -222048.7804 161.6075 -1378.4201 -2356.1402 921491.4634 -1378.4201 -2356.1402
ENERGY: 319 21567.4384 19787.0344 5681.4413 178.7485 -336801.6068 22496.5472 0.0000 0.0000 44691.1808 -222399.2161 162.5742 -267090.3969 -222051.9249 162.5742 -2725.8799 -2457.2026 921491.4634 -2725.8799 -2457.2026
TIMING: 320 CPU: 151.785, 0.461463/step Wall: 151.785, 0.461463/step, 0.0230731 hours remaining, 3221.968750 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 320 21393.3836 20196.2691 5687.3971 178.9168 -337738.1159 22532.5473 0.0000 0.0000 45250.4877 -222499.1144 164.6088 -267749.6021 -222076.2070 164.6088 -3895.6023 -2553.5002 921491.4634 -3895.6023 -2553.5002
ENERGY: 321 21615.1673 20628.0218 5693.0806 179.5146 -338181.7102 22557.3344 0.0000 0.0000 45018.7805 -222489.8109 163.7660 -267508.5915 -222064.2787 163.7660 -4609.2359 -2621.5363 921491.4634 -4609.2359 -2621.5363
ENERGY: 322 22179.0069 20957.0457 5696.1855 180.4970 -337965.9627 22565.0701 0.0000 0.0000 43989.5239 -222398.6336 160.0218 -266388.1575 -222063.6576 160.0218 -4596.8829 -2640.5013 921491.4634 -4596.8829 -2640.5013
ENERGY: 323 21976.7004 21085.8079 5695.4506 181.8003 -337194.0741 22550.8101 0.0000 0.0000 43361.4903 -222342.0145 157.7372 -265703.5048 -222061.4464 157.7372 -3808.3605 -2616.6944 921491.4634 -3808.3605 -2616.6944
ENERGY: 324 20558.5067 20952.0212 5690.8582 183.3007 -336170.3970 22520.5739 0.0000 0.0000 43857.2501 -222407.8863 159.5406 -266265.1363 -222068.7482 159.5406 -2506.6899 -2573.6931 921491.4634 -2506.6899 -2573.6931
ENERGY: 325 19096.1751 20584.7376 5683.7433 184.8441 -335297.0508 22494.0542 0.0000 0.0000 44763.3955 -222490.1010 162.8369 -267253.4965 -222060.9512 162.8369 -1264.0245 -2529.6546 921491.4634 -1264.0245 -2529.6546
ENERGY: 326 18959.6361 20052.8002 5675.9627 186.2078 -334820.0100 22490.4167 0.0000 0.0000 44971.8223 -222483.1642 163.5951 -267454.9865 -222059.6108 163.5951 -572.2143 -2503.0558 921491.4634 -572.2143 -2503.0558
ENERGY: 327 20020.7821 19506.2792 5669.7116 187.2139 -334851.2526 22513.0143 0.0000 0.0000 44550.7426 -222403.5089 162.0634 -266954.2515 -222059.8760 162.0634 -657.4992 -2506.5014 921491.4634 -657.4992 -2506.5014
ENERGY: 328 20934.1979 19092.0090 5666.7484 187.7399 -335303.4706 22549.7451 0.0000 0.0000 44493.2357 -222379.7947 161.8542 -266873.0304 -222061.7257 161.8542 -1393.2039 -2547.3518 921491.4634 -1393.2039 -2547.3518
ENERGY: 329 21066.6664 18910.0875 5668.0553 187.7546 -335996.4123 22586.9564 0.0000 0.0000 45124.3167 -222452.5754 164.1499 -267576.8921 -222059.3365 164.1499 -2499.2291 -2610.9952 921491.4634 -2499.2291 -2610.9952
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 330 21142.6834 18933.5041 5673.1988 187.2569 -336566.3114 22617.7577 0.0000 0.0000 45495.0148 -222516.8956 165.4984 -268011.9104 -222062.1149 165.4984 -3602.9590 -2673.3213 921491.4634 -3602.9590 -2673.3213
ENERGY: 331 21864.6855 19091.0591 5680.9136 186.3262 -336735.1748 22637.2713 0.0000 0.0000 44806.2164 -222468.7028 162.9927 -267274.9192 -222063.3971 162.9927 -4373.7648 -2707.8811 921491.4634 -4373.7648 -2707.8811
ENERGY: 332 22513.8606 19292.8540 5689.3391 185.0893 -336383.5019 22636.4042 0.0000 0.0000 43697.6287 -222368.3260 158.9600 -266065.9547 -222061.8460 158.9600 -4514.5071 -2704.7031 921491.4634 -4514.5071 -2704.7031
ENERGY: 333 21854.9973 19482.7897 5696.6505 183.7309 -335681.4580 22608.9728 0.0000 0.0000 43501.2421 -222353.0747 158.2456 -265854.3168 -222052.0751 158.2456 -3943.3087 -2666.2162 921491.4634 -3943.3087 -2666.2162
ENERGY: 334 20023.4848 19603.2615 5701.0454 182.3864 -334880.5300 22564.8640 0.0000 0.0000 44357.3055 -222448.1824 161.3597 -266805.4879 -222049.6959 161.3597 -2855.3038 -2607.1878 921491.4634 -2855.3038 -2607.1878
ENERGY: 335 18726.9583 19647.0450 5701.6423 181.1975 -334325.9455 22528.7343 0.0000 0.0000 45026.6267 -222513.7413 163.7945 -267540.3681 -222047.5431 163.7945 -1753.1269 -2542.6965 921491.4634 -1753.1269 -2542.6965
ENERGY: 336 19127.9135 19639.0996 5698.6022 180.2744 -334271.7857 22519.6995 0.0000 0.0000 44649.6651 -222456.5315 162.4232 -267106.1966 -222055.6201 162.4232 -1093.5006 -2488.8703 921491.4634 -1093.5006 -2488.8703
ENERGY: 337 20420.1634 19649.7064 5693.3319 179.7347 -334824.3560 22536.4220 0.0000 0.0000 43995.6000 -222349.3976 160.0439 -266344.9976 -222040.1024 160.0439 -1064.7185 -2460.5860 921491.4634 -1064.7185 -2460.5860
ENERGY: 338 21007.5746 19722.4644 5687.5590 179.5437 -335808.8623 22564.1941 0.0000 0.0000 44285.9176 -222361.6088 161.1000 -266647.5264 -222041.5958 161.1000 -1500.9500 -2462.8577 921491.4634 -1500.9500 -2462.8577
ENERGY: 339 20742.6010 19892.4866 5683.2969 179.6501 -336924.5163 22593.0214 0.0000 0.0000 45359.3483 -222474.1119 165.0048 -267833.4602 -222043.8629 165.0048 -2199.9377 -2485.1216 921491.4634 -2199.9377 -2485.1216
TIMING: 340 CPU: 161.002, 0.460869/step Wall: 161.002, 0.460869/step, 0.020483 hours remaining, 3221.968750 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 340 20898.6068 20139.5373 5681.9995 179.9655 -337821.3683 22621.7133 0.0000 0.0000 45758.5733 -222540.9725 166.4571 -268299.5458 -222070.3953 166.4571 -2966.9711 -2503.9487 921491.4634 -2966.9711 -2503.9487
ENERGY: 341 22051.8628 20407.8963 5684.3134 180.4786 -338209.1666 22646.3195 0.0000 0.0000 44797.5822 -222440.7137 162.9613 -267238.2960 -222054.5348 162.9613 -3585.3816 -2498.5444 921491.4634 -3585.3816 -2498.5444
ENERGY: 342 22895.9214 20582.1011 5689.2420 181.0293 -337942.4473 22653.2567 0.0000 0.0000 43612.4992 -222328.3975 158.6503 -265940.8968 -222054.3602 158.6503 -3711.7548 -2460.9857 921491.4634 -3711.7548 -2460.9857
ENERGY: 343 21993.5594 20596.8906 5695.1198 181.5548 -337132.3416 22633.1269 0.0000 0.0000 43686.5578 -222345.5323 158.9197 -266032.0901 -222053.2448 158.9197 -3217.8264 -2399.3478 921491.4634 -3217.8264 -2399.3478
ENERGY: 344 19898.5078 20447.2066 5699.9573 182.0106 -336095.2674 22596.5924 0.0000 0.0000 44790.9367 -222480.0560 162.9371 -267270.9927 -222071.3579 162.9371 -2338.1162 -2329.7495 921491.4634 -2338.1162 -2329.7495
ENERGY: 345 18694.7358 20199.0881 5702.3270 182.4513 -335224.1272 22568.7532 0.0000 0.0000 45351.4662 -222525.3056 164.9762 -267876.7718 -222058.0556 164.9762 -1576.2392 -2261.7962 921491.4634 -1576.2392 -2261.7962
ENERGY: 346 19350.9890 19892.9541 5701.0894 182.7368 -334783.0719 22565.1332 0.0000 0.0000 44652.5020 -222437.6674 162.4335 -267090.1693 -222056.8257 162.4335 -1239.3024 -2211.7783 921491.4634 -1239.3024 -2211.7783
ENERGY: 347 20669.8295 19583.9409 5696.3949 182.8447 -334881.4383 22581.1977 0.0000 0.0000 43831.1328 -222336.0976 159.4456 -266167.2305 -222056.9475 159.4456 -1358.8148 -2194.9214 921491.4634 -1358.8148 -2194.9214
ENERGY: 348 21062.2471 19315.9902 5689.3479 182.7918 -335425.6665 22604.2196 0.0000 0.0000 44195.9877 -222375.0821 160.7729 -266571.0699 -222064.0949 160.7729 -1766.2768 -2218.9159 921491.4634 -1766.2768 -2218.9159
ENERGY: 349 20718.9515 19143.3230 5681.9008 182.6959 -336197.3780 22630.4370 0.0000 0.0000 45349.6296 -222490.4402 164.9695 -267840.0698 -222056.3111 164.9695 -2336.6409 -2270.6251 921491.4634 -2336.6409 -2270.6251
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 350 21009.3452 19066.8675 5675.7227 182.5405 -336836.8353 22661.9750 0.0000 0.0000 45710.0736 -222530.3108 166.2807 -268240.3843 -222058.0878 166.2807 -2896.5511 -2326.8869 921491.4634 -2896.5511 -2326.8869
ENERGY: 351 22235.3181 19085.8715 5672.3994 182.3761 -337072.3445 22693.2953 0.0000 0.0000 44770.4135 -222432.6706 162.8625 -267203.0841 -222058.6357 162.8625 -3254.0187 -2369.0509 921491.4634 -3254.0187 -2369.0509
ENERGY: 352 22912.9249 19180.1282 5672.7329 182.2243 -336794.7852 22708.6916 0.0000 0.0000 43795.3992 -222342.6841 159.3156 -266138.0833 -222059.3897 159.3156 -3190.0137 -2394.0290 921491.4634 -3190.0137 -2394.0290
ENERGY: 353 21825.9774 19344.0937 5676.6445 182.1014 -336147.6545 22699.4229 0.0000 0.0000 44043.1857 -222376.2291 160.2170 -266419.4147 -222047.6762 160.2170 -2709.1541 -2407.4664 921491.4634 -2709.1541 -2407.4664
ENERGY: 354 19814.0379 19544.5092 5682.7361 181.9868 -335375.1819 22676.8662 0.0000 0.0000 44983.0759 -222491.9699 163.6361 -267475.0457 -222046.2242 163.6361 -2040.9898 -2415.4742 921491.4634 -2040.9898 -2415.4742
ENERGY: 355 18879.8416 19773.7509 5689.2466 181.9196 -334823.9953 22664.4417 0.0000 0.0000 45120.2679 -222514.5270 164.1351 -267634.7950 -222044.8382 164.1351 -1600.3169 -2424.6827 921491.4634 -1600.3169 -2424.6827
ENERGY: 356 19622.4371 20015.8110 5694.4280 181.9402 -334758.7690 22674.4075 0.0000 0.0000 44153.0886 -222416.6566 160.6168 -266569.7451 -222053.0962 160.6168 -1622.0264 -2446.8267 921491.4634 -1622.0264 -2446.8267
ENERGY: 357 20687.2712 20255.1056 5697.1708 182.0215 -335288.0645 22700.2945 0.0000 0.0000 43438.0178 -222328.1831 158.0156 -265766.2009 -222042.2330 158.0156 -2061.3608 -2486.6663 921491.4634 -2061.3608 -2486.6663
ENERGY: 358 20785.4067 20424.8430 5696.9833 182.1295 -336225.9478 22730.2415 0.0000 0.0000 44019.5824 -222386.7616 160.1311 -266406.3440 -222043.9945 160.1311 -2636.8582 -2541.3594 921491.4634 -2636.8582 -2541.3594
ENERGY: 359 20493.6441 20484.4985 5694.4425 182.1894 -337270.5928 22762.0664 0.0000 0.0000 45152.8979 -222500.8540 164.2538 -267653.7519 -222046.1002 164.2538 -3161.2179 -2593.4282 921491.4634 -3161.2179 -2593.4282
TIMING: 360 CPU: 170.219, 0.460857/step Wall: 170.219, 0.460857/step, 0.0179222 hours remaining, 3221.968750 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 360 21112.5813 20418.0334 5690.9152 182.1442 -338077.5506 22797.1674 0.0000 0.0000 45362.4569 -222514.2523 165.0162 -267876.7092 -222065.3876 165.0162 -3505.9504 -2622.8572 921491.4634 -3505.9504 -2622.8572
ENERGY: 361 22462.8275 20259.6925 5688.3192 181.9496 -338397.1523 22827.2218 0.0000 0.0000 44580.8521 -222396.2896 162.1729 -266977.1417 -222052.4540 162.1729 -3542.5442 -2618.5019 921491.4634 -3542.5442 -2618.5019
ENERGY: 362 22808.6001 20031.2789 5688.3204 181.6678 -338079.7608 22835.7523 0.0000 0.0000 44200.9553 -222333.1861 160.7909 -266534.1414 -222051.2756 160.7909 -3087.0695 -2583.1905 921491.4634 -3087.0695 -2583.1905
ENERGY: 363 21303.6018 19794.1186 5692.1162 181.3427 -337235.0085 22818.0649 0.0000 0.0000 45033.6629 -222412.1014 163.8201 -267445.7643 -222049.5299 163.8201 -2242.6817 -2529.7064 921491.4634 -2242.6817 -2529.7064
ENERGY: 364 19323.8974 19612.6012 5699.8913 181.0103 -336175.1992 22790.5190 0.0000 0.0000 46034.3490 -222532.9309 167.4603 -268567.2799 -222068.5914 167.4603 -1420.0424 -2476.3756 921491.4634 -1420.0424 -2476.3756
ENERGY: 365 18830.5840 19548.3418 5710.7559 180.6857 -335316.0963 22775.7828 0.0000 0.0000 45760.0889 -222509.8573 166.4626 -268269.9462 -222057.4399 166.4626 -1100.2606 -2433.4822 921491.4634 -1100.2606 -2433.4822
ENERGY: 366 19854.2639 19578.5647 5722.5903 180.3919 -334923.1924 22780.3500 0.0000 0.0000 44422.2472 -222384.7845 161.5959 -266807.0316 -222057.2773 161.5959 -1392.6926 -2417.6863 921491.4634 -1392.6926 -2417.6863
ENERGY: 367 20741.0598 19662.8834 5732.9484 180.1165 -335098.3154 22794.3492 0.0000 0.0000 43662.6186 -222324.3396 158.8326 -265986.9582 -222058.3709 158.8326 -2104.1274 -2437.9268 921491.4634 -2104.1274 -2437.9268
ENERGY: 368 20561.5938 19748.2120 5739.6691 179.8275 -335728.0875 22808.6650 0.0000 0.0000 44272.8409 -222417.2793 161.0524 -266690.1201 -222068.2912 161.0524 -2928.4888 -2487.3071 921491.4634 -2928.4888 -2487.3071
ENERGY: 369 20346.9679 19812.6207 5741.6370 179.5048 -336580.3310 22825.3356 0.0000 0.0000 45155.6311 -222518.6340 164.2638 -267674.2651 -222061.1001 164.2638 -3666.9892 -2542.4575 921491.4634 -3666.9892 -2542.4575
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 370 21302.3706 19815.7284 5738.6028 179.1429 -337296.0557 22846.3047 0.0000 0.0000 44920.4947 -222493.4116 163.4084 -267413.9063 -222062.2625 163.4084 -4081.4437 -2576.8190 921491.4634 -4081.4437 -2576.8190
ENERGY: 371 22799.2772 19758.4809 5731.5881 178.8004 -337606.4373 22861.3508 0.0000 0.0000 43904.8966 -222372.0433 159.7139 -266276.9399 -222061.9338 159.7139 -3956.1480 -2578.2818 921491.4634 -3956.1480 -2578.2818
ENERGY: 372 22964.3596 19665.2851 5722.4284 178.5955 -337391.7872 22854.0834 0.0000 0.0000 43672.6562 -222334.3791 158.8691 -266007.0352 -222060.3194 158.8691 -3189.3380 -2552.6173 921491.4634 -3189.3380 -2552.6173
ENERGY: 373 21253.1595 19603.3418 5713.4759 178.7080 -336784.3116 22822.4878 0.0000 0.0000 44782.9958 -222430.1427 162.9082 -267213.1385 -222050.3113 162.9082 -2037.0648 -2511.6657 921491.4634 -2037.0648 -2511.6657
ENERGY: 374 19285.9364 19613.0722 5706.5680 179.1985 -336019.1237 22785.5045 0.0000 0.0000 45912.3287 -222536.5154 167.0164 -268448.8441 -222048.2689 167.0164 -983.4306 -2469.0311 921491.4634 -983.4306 -2469.0311
ENERGY: 375 18893.7028 19735.2396 5703.0316 180.0533 -335443.7690 22766.6830 0.0000 0.0000 45660.9728 -222504.0859 166.1021 -268165.0587 -222047.0942 166.1021 -539.4861 -2439.8662 921491.4634 -539.4861 -2439.8662
ENERGY: 376 19884.0274 19962.1765 5703.2011 181.1433 -335321.8636 22772.8697 0.0000 0.0000 44434.3282 -222384.1173 161.6399 -266818.4456 -222050.5527 161.6399 -874.6223 -2439.6903 921491.4634 -874.6223 -2439.6903
ENERGY: 377 20646.4610 20251.1594 5706.5522 182.3248 -335763.5806 22794.3770 0.0000 0.0000 43848.2762 -222334.4300 159.5080 -266182.7062 -222041.4011 159.5080 -1819.5859 -2472.4986 921491.4634 -1819.5859 -2472.4986
ENERGY: 378 20473.8100 20495.6595 5711.4639 183.2952 -336584.2282 22821.5833 0.0000 0.0000 44474.7544 -222423.6619 161.7869 -266898.4163 -222044.3965 161.7869 -2972.9874 -2523.3499 921491.4634 -2972.9874 -2523.3499
ENERGY: 379 20419.4577 20623.8791 5716.2160 183.8420 -337495.6098 22854.5149 0.0000 0.0000 45185.6421 -222512.0580 164.3729 -267697.7001 -222047.0127 164.3729 -3997.4173 -2563.3073 921491.4634 -3997.4173 -2563.3073
TIMING: 380 CPU: 179.425, 0.460296/step Wall: 179.425, 0.460296/step, 0.0153432 hours remaining, 3221.968750 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 380 21458.1132 20605.4119 5719.3306 183.8284 -338176.3456 22892.6526 0.0000 0.0000 44833.7908 -222483.2181 163.0930 -267317.0089 -222063.6480 163.0930 -4580.2703 -2564.2102 921491.4634 -4580.2703 -2564.2102
ENERGY: 381 22824.3127 20467.0309 5720.1164 183.2929 -338395.2414 22923.6566 0.0000 0.0000 43906.3011 -222370.5308 159.7191 -266276.8318 -222053.0346 159.7191 -4470.7196 -2514.6122 921491.4634 -4470.7196 -2514.6122
ENERGY: 382 22844.1903 20220.4984 5718.3197 182.2157 -338010.6535 22930.5470 0.0000 0.0000 43766.5304 -222348.3519 159.2106 -266114.8823 -222051.0363 159.2106 -3524.7149 -2418.5489 921491.4634 -3524.7149 -2418.5489
ENERGY: 383 21263.6992 19910.9244 5714.6670 180.7420 -337128.0228 22911.2842 0.0000 0.0000 44707.9449 -222438.7611 162.6352 -267146.7060 -222048.1880 162.6352 -2023.0803 -2294.0132 921491.4634 -2023.0803 -2294.0132
ENERGY: 384 19625.4113 19596.0351 5710.5349 179.0647 -336052.0486 22884.2531 0.0000 0.0000 45539.1837 -222517.5658 165.6590 -268056.7494 -222062.0925 165.6590 -569.2380 -2166.9358 921491.4634 -569.2380 -2166.9358
ENERGY: 385 19327.8182 19356.8910 5707.7752 177.4354 -335210.6401 22871.6141 0.0000 0.0000 45299.7173 -222469.3889 164.7879 -267769.1062 -222051.0993 164.7879 215.3513 -2064.3637 921491.4634 215.3513 -2064.3637
ENERGY: 386 19981.2274 19220.9464 5707.6638 175.9384 -334865.1818 22880.7955 0.0000 0.0000 44519.8587 -222378.7515 161.9510 -266898.6103 -222051.0437 161.9510 122.6668 -2011.2428 921491.4634 122.6668 -2011.2428
ENERGY: 387 20367.2860 19202.4844 5710.9355 174.6759 -335109.8726 22905.2741 0.0000 0.0000 44377.1818 -222372.0349 161.4320 -266749.2166 -222053.0050 161.4320 -738.9586 -2019.1689 921491.4634 -738.9586 -2019.1689
ENERGY: 388 20282.3986 19280.0168 5717.2935 173.7038 -335824.1518 22938.2898 0.0000 0.0000 44972.7763 -222459.6730 163.5986 -267432.4493 -222067.4816 163.5986 -2063.8554 -2076.2821 921491.4634 -2063.8554 -2076.2821
ENERGY: 389 20685.9713 19431.2566 5725.6291 173.0778 -336772.2803 22978.5918 0.0000 0.0000 45279.3795 -222498.3744 164.7139 -267777.7538 -222059.2963 164.7139 -3501.7339 -2158.1992 921491.4634 -3501.7339 -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 21929.5051 19598.7450 5733.9032 172.7580 -337596.2513 23021.3361 0.0000 0.0000 44698.9838 -222441.0200 162.6026 -267140.0038 -222061.4793 162.6026 -4540.4922 -2229.7774 921491.4634 -4540.4922 -2229.7774
ENERGY: 391 22937.3143 19764.3498 5740.3107 172.7562 -338017.7278 23051.7299 0.0000 0.0000 43987.0073 -222364.2596 160.0126 -266351.2669 -222061.6919 160.0126 -4746.5205 -2270.9348 921491.4634 -4746.5205 -2270.9348
ENERGY: 392 22488.0357 19924.0531 5743.6080 173.0775 -337898.4688 23055.0072 0.0000 0.0000 44125.3371 -222389.3503 160.5158 -266514.6873 -222067.3166 160.5158 -3965.0287 -2276.9603 921491.4634 -3965.0287 -2276.9603
ENERGY: 393 20924.3594 20087.8870 5743.5041 173.6901 -337346.1130 23032.5726 0.0000 0.0000 44913.3822 -222470.7176 163.3825 -267384.0998 -222058.1707 163.3825 -2525.7426 -2257.0110 921491.4634 -2525.7426 -2257.0110
ENERGY: 394 19713.0845 20210.4904 5740.1181 174.4904 -336587.4370 23002.1144 0.0000 0.0000 45247.1175 -222500.0217 164.5966 -267747.1392 -222054.8626 164.5966 -988.4118 -2227.7233 921491.4634 -988.4118 -2227.7233
ENERGY: 395 19644.4021 20265.5069 5734.3763 175.3161 -335972.1486 22982.1021 0.0000 0.0000 44739.8938 -222430.5513 162.7514 -267170.4451 -222052.2371 162.7514 57.9321 -2215.1747 921491.4634 57.9321 -2215.1747
ENERGY: 396 20000.9212 20248.4508 5727.6303 175.9620 -335765.9676 22978.8840 0.0000 0.0000 44270.3052 -222363.8141 161.0432 -266634.1193 -222050.8948 161.0432 285.8964 -2246.0848 921491.4634 285.8964 -2246.0848
ENERGY: 397 19906.7785 20200.7712 5721.4919 176.2273 -336102.8182 22990.0377 0.0000 0.0000 44712.8676 -222394.6440 162.6531 -267107.5116 -222042.6598 162.6531 -376.0863 -2327.2102 921491.4634 -376.0863 -2327.2102
ENERGY: 398 19692.8116 20133.3593 5716.9814 176.0456 -336812.3384 23014.0588 0.0000 0.0000 45592.7323 -222486.3495 165.8538 -268079.0818 -222045.7221 165.8538 -1710.2237 -2443.6965 921491.4634 -1710.2237 -2443.6965
ENERGY: 399 20395.5108 20061.2892 5714.6367 175.4775 -337634.0289 23050.4590 0.0000 0.0000 45731.2026 -222505.4530 166.3575 -268236.6556 -222049.1602 166.3575 -3349.4392 -2564.3619 921491.4634 -3349.4392 -2564.3619
LDB: ============= START OF LOAD BALANCING ============== 191.446
LDB: Largest compute 230 load 0.527102 is 1.2% of average load 45.658679
LDB: Average compute 0.063966 is 0.1% of average load 45.658679
LDB: TIME 191.447 LOAD: AVG 45.6587 MAX 46.0833 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3221.97 MB
LDB: TIME 191.448 LOAD: AVG 45.6587 MAX 46.0833 PROXIES: TOTAL 113 MAXPE 29 MAXPATCH 1 RefineTorusLB MEM: 3221.97 MB
LDB: TIME 191.448 LOAD: AVG 45.6587 MAX 46.0833 PROXIES: TOTAL 113 MAXPE 29 MAXPATCH 1 RefineTorusLB MEM: 3221.97 MB
LDB: ============== END OF LOAD BALANCING =============== 191.449
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 191.45
Info: Benchmark time: 4 CPUs 0.460775 s/step 5.33304 days/ns 3221.97 MB memory
TIMING: 400 CPU: 188.637, 0.460596/step Wall: 188.637, 0.460596/step, 0.0127943 hours remaining, 3221.968750 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 400 21983.9557 19981.4882 5714.2278 174.7230 -338264.6727 23090.3532 0.0000 0.0000 44890.2680 -222429.6568 163.2985 -267319.9249 -222060.6829 163.2985 -4748.6076 -2656.9996 921491.4634 -4748.6076 -2656.9996
ENERGY: 401 23053.7072 19909.1477 5715.0562 174.0724 -338477.1021 23114.9571 0.0000 0.0000 44157.6675 -222352.4941 160.6335 -266510.1616 -222050.1988 160.6335 -5384.8813 -2700.1792 921491.4634 -5384.8813 -2700.1792
ENERGY: 402 22444.0477 19835.9107 5715.8942 173.8391 -338107.6284 23109.6382 0.0000 0.0000 44436.8095 -222391.4888 161.6489 -266828.2983 -222049.2224 161.6489 -4939.3791 -2681.7022 921491.4634 -4939.3791 -2681.7022
ENERGY: 403 20784.9692 19778.4827 5715.7218 174.2695 -337239.9780 23077.8407 0.0000 0.0000 45225.5959 -222483.0982 164.5183 -267708.6941 -222046.6852 164.5183 -3613.5975 -2605.7426 921491.4634 -3613.5975 -2605.7426
ENERGY: 404 19687.5952 19735.4027 5713.8114 175.5084 -336169.1138 23038.2905 0.0000 0.0000 45313.8388 -222504.6667 164.8393 -267818.5055 -222060.2369 164.8393 -1967.0744 -2494.0437 921491.4634 -1967.0744 -2494.0437
ENERGY: 405 19798.8802 19696.7724 5710.0281 177.6161 -335317.9346 23008.3953 0.0000 0.0000 44511.4429 -222414.7996 161.9204 -266926.2425 -222047.5588 161.9204 -627.4746 -2380.7861 921491.4634 -627.4746 -2380.7861
ENERGY: 406 20210.3504 19614.0443 5704.4965 180.4779 -334953.8237 22994.4769 0.0000 0.0000 43902.7658 -222347.2119 159.7062 -266249.9777 -222046.2402 159.7062 66.0354 -2300.4794 921491.4634 66.0354 -2300.4794
ENERGY: 407 20044.4888 19493.9064 5698.1032 183.8794 -335181.5233 22996.8167 0.0000 0.0000 44376.0631 -222388.2658 161.4279 -266764.3288 -222047.0768 161.4279 -41.3218 -2272.9967 921491.4634 -41.3218 -2272.9967
ENERGY: 408 19735.8470 19387.6644 5692.2152 187.5226 -335902.8221 23017.8180 0.0000 0.0000 45394.4117 -222487.3432 165.1324 -267881.7549 -222063.5311 165.1324 -920.8280 -2294.1554 921491.4634 -920.8280 -2294.1554
ENERGY: 409 20350.1188 19376.4608 5688.4775 191.1593 -336896.6849 23057.9928 0.0000 0.0000 45733.6053 -222498.8703 166.3663 -268232.4756 -222051.6704 166.3663 -2367.4919 -2346.9323 921491.4634 -2367.4919 -2346.9323
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 410 21850.5212 19470.1803 5687.6650 194.4179 -337813.1848 23106.2035 0.0000 0.0000 45077.0709 -222427.1260 163.9780 -267504.1969 -222054.6427 163.9780 -3838.6210 -2402.0238 921491.4634 -3838.6210 -2402.0238
ENERGY: 411 22931.8000 19651.0977 5689.8741 197.0388 -338354.2247 23140.9052 0.0000 0.0000 44380.5343 -222362.9746 161.4442 -266743.5089 -222056.2114 161.4442 -4745.1589 -2436.8800 921491.4634 -4745.1589 -2436.8800
ENERGY: 412 22535.8949 19878.8222 5694.3234 198.8205 -338356.4975 23146.2942 0.0000 0.0000 44499.5083 -222402.8341 161.8770 -266902.3424 -222068.4597 161.8770 -4717.2136 -2436.3026 921491.4634 -4717.2136 -2436.3026
ENERGY: 413 21130.1415 20138.5249 5699.9334 199.7191 -337872.5319 23125.1122 0.0000 0.0000 45113.2141 -222465.8868 164.1095 -267579.1008 -222055.3451 164.1095 -3850.6267 -2398.9547 921491.4634 -3850.6267 -2398.9547
ENERGY: 414 19987.3856 20381.5507 5705.1135 199.5118 -337122.7799 23094.4563 0.0000 0.0000 45271.6525 -222483.1095 164.6858 -267754.7620 -222052.1622 164.6858 -2501.3240 -2333.9462 921491.4634 -2501.3240 -2333.9462
ENERGY: 415 19745.2666 20572.1259 5708.7452 198.1487 -336456.1974 23071.1996 0.0000 0.0000 44733.2272 -222427.4843 162.7272 -267160.7114 -222049.0344 162.7272 -1174.6451 -2266.5614 921491.4634 -1174.6451 -2266.5614
ENERGY: 416 19942.3169 20661.9896 5710.0857 195.6953 -336157.5865 23063.1719 0.0000 0.0000 44200.2850 -222384.0420 160.7885 -266584.3270 -222052.9643 160.7885 -282.7613 -2224.6896 921491.4634 -282.7613 -2224.6896
ENERGY: 417 20031.3749 20631.3210 5709.0494 192.4696 -336373.1079 23072.1102 0.0000 0.0000 44338.4620 -222398.3209 161.2911 -266736.7828 -222044.6992 161.2911 -112.4554 -2227.1699 921491.4634 -112.4554 -2227.1699
ENERGY: 418 20154.6649 20457.0910 5705.5848 188.6536 -336970.7872 23098.6729 0.0000 0.0000 44915.1422 -222450.9778 163.3889 -267366.1200 -222046.7092 163.3889 -671.8547 -2269.9921 921491.4634 -671.8547 -2269.9921
ENERGY: 419 20790.7633 20185.5524 5700.4811 184.6054 -337717.8760 23139.8026 0.0000 0.0000 45250.3099 -222466.3612 164.6082 -267716.6712 -222049.5949 164.6082 -1783.9423 -2336.6465 921491.4634 -1783.9423 -2336.6465
TIMING: 420 CPU: 197.827, 0.459495/step Wall: 197.827, 0.459495/step, 0.010211 hours remaining, 3221.968750 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 420 21812.8761 19887.3911 5695.0415 180.6770 -338321.5514 23183.0576 0.0000 0.0000 45121.9775 -222440.5304 164.1414 -267562.5080 -222061.1148 164.1414 -3051.6031 -2402.9274 921491.4634 -3051.6031 -2402.9274
ENERGY: 421 22491.6105 19639.6136 5690.9238 177.2518 -338550.3535 23210.1386 0.0000 0.0000 44931.8961 -222408.9192 163.4499 -267340.8153 -222052.6019 163.4499 -4041.3726 -2452.8636 921491.4634 -4041.3726 -2452.8636
ENERGY: 422 22275.7611 19449.5349 5688.9977 174.4058 -338225.0313 23208.5476 0.0000 0.0000 45004.7085 -222423.0758 163.7148 -267427.7842 -222052.8450 163.7148 -4363.1151 -2465.6373 921491.4634 -4363.1151 -2465.6373
ENERGY: 423 21418.8982 19324.4272 5689.6736 172.2145 -337416.8954 23180.6040 0.0000 0.0000 45183.9714 -222447.1063 164.3669 -267631.0778 -222051.5232 164.3669 -3955.8306 -2434.9306 921491.4634 -3955.8306 -2434.9306
ENERGY: 424 20531.3308 19270.7814 5692.6543 170.6563 -336406.2760 23140.4646 0.0000 0.0000 45151.0459 -222449.3429 164.2471 -267600.3887 -222060.4125 164.2471 -3030.1606 -2370.2032 921491.4634 -3030.1606 -2370.2032
ENERGY: 425 19942.3359 19314.5606 5697.3263 169.6876 -335607.5203 23103.7919 0.0000 0.0000 44956.0483 -222423.7695 163.5377 -267379.8178 -222050.7961 163.5377 -1980.9652 -2297.0089 921491.4634 -1980.9652 -2297.0089
ENERGY: 426 19603.3346 19432.3068 5702.4947 169.0990 -335270.6874 23080.2891 0.0000 0.0000 44862.7389 -222420.4244 163.1983 -267283.1633 -222049.1087 163.1983 -1125.8050 -2237.7214 921491.4634 -1125.8050 -2237.7214
ENERGY: 427 19598.5316 19595.2897 5707.1504 168.7509 -335498.4318 23074.5005 0.0000 0.0000 44915.2779 -222438.9308 163.3894 -267354.2087 -222048.7336 163.3894 -741.9010 -2207.6354 921491.4634 -741.9010 -2207.6354
ENERGY: 428 20140.4229 19760.4170 5710.4629 168.5259 -336199.9853 23087.7675 0.0000 0.0000 44884.2597 -222448.1295 163.2766 -267332.3892 -222058.0547 163.2766 -935.5734 -2206.9584 921491.4634 -935.5734 -2206.9584
ENERGY: 429 21147.3678 19912.0619 5712.1358 168.3557 -337181.5907 23116.4518 0.0000 0.0000 44706.5245 -222418.6932 162.6300 -267125.2177 -222045.4879 162.6300 -1630.8086 -2233.4561 921491.4634 -1630.8086 -2233.4561
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 430 22013.9873 20024.3738 5712.1700 168.1897 -338096.9203 23149.4490 0.0000 0.0000 44626.3100 -222402.4404 162.3383 -267028.7504 -222047.3913 162.3383 -2472.2457 -2268.0464 921491.4634 -2472.2457 -2268.0464
ENERGY: 431 22204.1020 20111.4153 5711.2600 168.0704 -338644.7641 23172.3801 0.0000 0.0000 44858.4632 -222419.0730 163.1828 -267277.5362 -222048.7167 163.1828 -3116.2804 -2293.5591 921491.4634 -3116.2804 -2293.5591
ENERGY: 432 21768.3701 20188.6724 5710.3547 168.1086 -338651.2098 23176.0842 0.0000 0.0000 45177.9912 -222461.6285 164.3451 -267639.6197 -222065.9058 164.3451 -3350.2740 -2296.1498 921491.4634 -3350.2740 -2296.1498
ENERGY: 433 21200.9070 20275.9663 5710.3763 168.4633 -338164.0632 23162.2907 0.0000 0.0000 45192.9285 -222453.1311 164.3995 -267646.0596 -222052.5982 164.3995 -3187.3731 -2272.1276 921491.4634 -3187.3731 -2272.1276
ENERGY: 434 20730.3411 20338.1499 5711.6061 169.3247 -337394.2698 23140.7731 0.0000 0.0000 44883.0998 -222420.9751 163.2724 -267304.0749 -222051.1462 163.2724 -2694.3107 -2227.7885 921491.4634 -2694.3107 -2227.7885
ENERGY: 435 20235.2200 20362.4014 5714.0003 170.8455 -336680.6548 23123.4093 0.0000 0.0000 44675.9839 -222398.7944 162.5190 -267074.7783 -222049.5888 162.5190 -2061.3582 -2179.8951 921491.4634 -2061.3582 -2179.8951
ENERGY: 436 19670.9241 20349.9980 5717.2345 173.0864 -336303.8804 23119.9073 0.0000 0.0000 44847.0983 -222425.6316 163.1414 -267272.7299 -222059.6958 163.1414 -1520.6599 -2145.1617 921491.4634 -1520.6599 -2145.1617
ENERGY: 437 19434.5515 20329.5091 5720.9894 175.9827 -336411.9776 23136.3863 0.0000 0.0000 45159.2686 -222455.2900 164.2770 -267614.5586 -222050.7501 164.2770 -1319.1170 -2134.4848 921491.4634 -1319.1170 -2134.4848
ENERGY: 438 19935.1533 20278.6094 5724.6884 179.3848 -336899.4567 23173.5515 0.0000 0.0000 45148.1321 -222459.9372 164.2365 -267608.0694 -222051.5667 164.2365 -1493.0943 -2145.0881 921491.4634 -1493.0943 -2145.0881
ENERGY: 439 21052.7408 20184.4294 5727.7929 183.0561 -337561.7709 23224.7477 0.0000 0.0000 44760.8208 -222428.1831 162.8276 -267189.0039 -222052.7964 162.8276 -1936.1990 -2169.8747 921491.4634 -1936.1990 -2169.8747
TIMING: 440 CPU: 207.004, 0.458838/step Wall: 207.004, 0.458839/step, 0.00764731 hours remaining, 3221.968750 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 440 22071.5683 20036.2369 5729.7527 186.7202 -338123.1795 23276.2481 0.0000 0.0000 44417.5456 -222405.1077 161.5788 -266822.6533 -222059.4771 161.5788 -2408.4612 -2197.9671 921491.4634 -2408.4612 -2197.9671
ENERGY: 441 22355.5484 19860.0406 5730.3488 190.1146 -338361.1702 23313.2040 0.0000 0.0000 44502.6962 -222409.2177 161.8886 -266911.9139 -222050.0858 161.8886 -2716.1026 -2221.5313 921491.4634 -2716.1026 -2221.5313
ENERGY: 442 21853.6115 19664.5346 5729.4854 192.9412 -338090.1520 23327.1562 0.0000 0.0000 44880.6319 -222441.7912 163.2634 -267322.4230 -222049.7753 163.2634 -2710.5574 -2229.0696 921491.4634 -2710.5574 -2229.0696
ENERGY: 443 21064.3314 19487.0719 5727.6165 194.9329 -337369.3137 23320.0152 0.0000 0.0000 45118.1106 -222457.2352 164.1273 -267575.3458 -222048.5994 164.1273 -2448.1647 -2220.3531 921491.4634 -2448.1647 -2220.3531
ENERGY: 444 20449.3363 19357.2687 5725.4095 195.8735 -336464.1913 23301.5270 0.0000 0.0000 44987.7175 -222447.0589 163.6530 -267434.7764 -222057.9798 163.6530 -2090.2100 -2206.4401 921491.4634 -2090.2100 -2206.4401
ENERGY: 445 20125.5608 19307.2515 5723.6513 195.6942 -335759.3907 23283.8133 0.0000 0.0000 44708.7153 -222414.7042 162.6380 -267123.4196 -222046.5429 162.6380 -1846.9628 -2201.6927 921491.4634 -1846.9628 -2201.6927
ENERGY: 446 19947.6804 19324.9005 5722.5430 194.3235 -335494.5703 23276.0445 0.0000 0.0000 44620.2944 -222408.7840 162.3164 -267029.0784 -222046.1621 162.3164 -1800.7521 -2216.7295 921491.4634 -1800.7521 -2216.7295
ENERGY: 447 19914.2848 19416.0210 5722.2107 191.8641 -335769.4397 23282.7452 0.0000 0.0000 44816.5087 -222425.8051 163.0301 -267242.3138 -222046.8344 163.0301 -1993.3116 -2253.0605 921491.4634 -1993.3116 -2253.0605
ENERGY: 448 20187.5922 19583.6801 5722.5765 188.5554 -336503.1800 23303.8899 0.0000 0.0000 45065.6672 -222451.2188 163.9365 -267516.8860 -222059.3483 163.9365 -2372.1884 -2303.7902 921491.4634 -2372.1884 -2303.7902
ENERGY: 449 20877.4061 19832.6987 5723.5713 184.8596 -337500.9071 23334.5917 0.0000 0.0000 45101.1676 -222446.6121 164.0657 -267547.7797 -222047.7101 164.0657 -2827.1086 -2356.1411 921491.4634 -2827.1086 -2356.1411
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 450 21754.4853 20108.1301 5724.4776 181.0897 -338419.3248 23364.6237 0.0000 0.0000 44854.3095 -222432.2088 163.1677 -267286.5183 -222048.7863 163.1677 -3116.6761 -2394.3900 921491.4634 -3116.6761 -2394.3900
ENERGY: 451 22355.5900 20357.7256 5724.7144 177.6517 -338952.0906 23381.8001 0.0000 0.0000 44542.6986 -222411.9103 162.0341 -266954.6089 -222048.8248 162.0341 -3074.2536 -2405.7802 921491.4634 -3074.2536 -2405.7802
ENERGY: 452 22246.2012 20536.0134 5723.8953 174.8859 -338927.1530 23378.0938 0.0000 0.0000 44452.9195 -222415.1438 161.7075 -266868.0633 -222059.6369 161.7075 -2659.9606 -2384.7570 921491.4634 -2659.9606 -2384.7570
ENERGY: 453 21399.8725 20641.1311 5722.2878 173.1350 -338392.7926 23354.5902 0.0000 0.0000 44683.7031 -222418.0729 162.5470 -267101.7760 -222043.5370 162.5470 -2048.3339 -2342.4670 921491.4634 -2048.3339 -2342.4670
ENERGY: 454 20248.3381 20654.1373 5720.2217 172.3637 -337567.1406 23320.6896 0.0000 0.0000 45008.1461 -222443.2440 163.7273 -267451.3901 -222041.8390 163.7273 -1453.4580 -2293.1452 921491.4634 -1453.4580 -2293.1452
ENERGY: 455 19486.7907 20584.7119 5718.4844 172.5169 -336790.6443 23290.4018 0.0000 0.0000 45086.5784 -222451.1602 164.0126 -267537.7385 -222040.8568 164.0126 -1151.8826 -2255.8573 921491.4634 -1151.8826 -2255.8573
ENERGY: 456 19493.3721 20440.6799 5717.7556 173.4248 -336350.1067 23274.9626 0.0000 0.0000 44811.4721 -222438.4395 163.0118 -267249.9116 -222055.3485 163.0118 -1305.5007 -2245.5825 921491.4634 -1305.5007 -2245.5825
ENERGY: 457 20047.4929 20251.9433 5718.5580 174.9241 -336395.8156 23277.8270 0.0000 0.0000 44521.8701 -222403.2002 161.9583 -266925.0703 -222049.4132 161.9583 -1906.4168 -2263.5014 921491.4634 -1906.4168 -2263.5014
ENERGY: 458 20585.8436 20019.2720 5720.7061 176.6081 -336835.0949 23294.7168 0.0000 0.0000 44632.7884 -222405.1598 162.3618 -267037.9483 -222051.2822 162.3618 -2684.6991 -2301.0428 921491.4634 -2684.6991 -2301.0428
ENERGY: 459 20903.4947 19784.9687 5724.0021 178.1985 -337468.1633 23318.6978 0.0000 0.0000 45113.9363 -222444.8652 164.1121 -267558.8015 -222053.1411 164.1121 -3350.5834 -2341.5798 921491.4634 -3350.5834 -2341.5798
TIMING: 460 CPU: 216.184, 0.459026/step Wall: 216.184, 0.459026/step, 0.00510029 hours remaining, 3221.968750 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 460 21262.6139 19597.9060 5728.0972 179.4910 -338014.3756 23341.7997 0.0000 0.0000 45423.8563 -222480.6116 165.2395 -267904.4679 -222064.6835 165.2395 -3669.8203 -2365.2413 921491.4634 -3669.8203 -2365.2413
ENERGY: 461 21862.8761 19507.1072 5732.5753 180.4333 -338251.6205 23355.3931 0.0000 0.0000 45154.6137 -222458.6219 164.2601 -267613.2356 -222058.0507 164.2601 -3556.1666 -2361.1800 921491.4634 -3556.1666 -2361.1800
ENERGY: 462 22264.2253 19487.8106 5736.4823 180.9531 -337988.7159 23351.1081 0.0000 0.0000 44559.9291 -222408.2074 162.0968 -266968.1365 -222056.7214 162.0968 -2954.8199 -2323.4251 921491.4634 -2954.8199 -2323.4251
ENERGY: 463 21821.1790 19513.9014 5738.9361 181.1160 -337284.1019 23326.9473 0.0000 0.0000 44313.4570 -222388.5652 161.2002 -266702.0222 -222054.6242 161.2002 -2012.4424 -2264.0779 921491.4634 -2012.4424 -2264.0779
ENERGY: 464 20535.2459 19559.9271 5739.2518 181.0096 -336389.3832 23291.1937 0.0000 0.0000 44654.0266 -222428.7284 162.4391 -267082.7550 -222058.5729 162.4391 -1050.9228 -2205.5270 921491.4634 -1050.9228 -2205.5270
ENERGY: 465 19322.7826 19631.8854 5737.2899 180.7155 -335701.1529 23259.7387 0.0000 0.0000 45094.5688 -222474.1719 164.0416 -267568.7408 -222052.9388 164.0416 -512.3348 -2174.4010 921491.4634 -512.3348 -2174.4010
ENERGY: 466 19088.4509 19708.3582 5733.2107 180.2808 -335443.7724 23245.0600 0.0000 0.0000 45020.7911 -222467.6206 163.7733 -267488.4117 -222052.9785 163.7733 -630.3317 -2182.6712 921491.4634 -630.3317 -2182.6712
ENERGY: 467 19841.8070 19783.1744 5727.6704 179.7757 -335721.0952 23249.4526 0.0000 0.0000 44523.6669 -222415.5482 161.9649 -266939.2151 -222054.3495 161.9649 -1393.6033 -2232.5926 921491.4634 -1393.6033 -2232.5926
ENERGY: 468 20761.8484 19845.4944 5721.5090 179.2779 -336451.5670 23265.8122 0.0000 0.0000 44291.6589 -222385.9663 161.1209 -266677.6252 -222056.3591 161.1209 -2508.6717 -2314.1342 921491.4634 -2508.6717 -2314.1342
ENERGY: 469 21236.3018 19910.2024 5715.6824 178.8504 -337458.3208 23284.3958 0.0000 0.0000 44720.3207 -222412.5672 162.6802 -267132.8879 -222046.0750 162.6802 -3596.7409 -2405.7974 921491.4634 -3596.7409 -2405.7974
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 470 21411.1732 19972.8937 5710.9492 178.5947 -338383.2514 23297.0670 0.0000 0.0000 45346.4580 -222466.1156 164.9580 -267812.5736 -222047.6089 164.9580 -4259.6997 -2477.6833 921491.4634 -4259.6997 -2477.6833
ENERGY: 471 21732.8677 20054.6838 5707.9627 178.5890 -338913.2458 23297.5082 0.0000 0.0000 45471.3373 -222470.2971 165.4122 -267941.6344 -222047.5359 165.4122 -4290.5685 -2504.3177 921491.4634 -4290.5685 -2504.3177
ENERGY: 472 22081.2360 20161.5554 5707.0091 178.9047 -338870.6770 23279.4488 0.0000 0.0000 45028.5302 -222433.9927 163.8014 -267462.5228 -222059.5055 163.8014 -3659.7361 -2479.9186 921491.4634 -3659.7361 -2479.9186
ENERGY: 473 21866.1363 20289.3429 5707.9843 179.6165 -338307.7193 23240.7361 0.0000 0.0000 44634.5176 -222389.3856 162.3681 -267023.9032 -222043.8537 162.3681 -2556.3617 -2408.1659 921491.4634 -2556.3617 -2408.1659
ENERGY: 474 20842.9705 20372.0988 5710.2161 180.7466 -337438.4553 23189.2346 0.0000 0.0000 44733.2308 -222409.9579 162.7272 -267143.1887 -222041.2617 162.7272 -1295.5526 -2316.2730 921491.4634 -1295.5526 -2316.2730
ENERGY: 475 19674.2081 20371.7675 5712.9876 182.2512 -336604.2313 23142.3815 0.0000 0.0000 45070.2141 -222450.4213 163.9531 -267520.6354 -222039.4527 163.9531 -344.6451 -2232.2127 921491.4634 -344.6451 -2232.2127
ENERGY: 476 19235.7861 20282.0274 5715.7683 184.0125 -336100.0902 23115.8464 0.0000 0.0000 45106.0636 -222460.5859 164.0835 -267566.6495 -222053.6135 164.0835 -92.4051 -2183.0654 921491.4634 -92.4051 -2183.0654
ENERGY: 477 19704.7250 20145.9811 5718.4976 185.9230 -336101.8787 23114.2936 0.0000 0.0000 44812.3210 -222420.1372 163.0149 -267232.4583 -222044.8409 163.0149 -667.4948 -2171.8230 921491.4634 -667.4948 -2171.8230
ENERGY: 478 20493.4778 19974.7634 5721.0254 187.7262 -336537.4031 23131.2457 0.0000 0.0000 44627.0334 -222402.1312 162.3409 -267029.1646 -222047.4104 162.3409 -1807.1606 -2198.7957 921491.4634 -1807.1606 -2198.7957
ENERGY: 479 21125.3059 19793.3951 5723.3295 189.2099 -337215.5830 23156.6768 0.0000 0.0000 44802.1578 -222425.5080 162.9779 -267227.6659 -222050.5458 162.9779 -3089.8517 -2246.7919 921491.4634 -3089.8517 -2246.7919
TIMING: 480 CPU: 225.36, 0.458797/step Wall: 225.36, 0.458797/step, 0.00254887 hours remaining, 3221.968750 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 480 21624.0326 19623.1959 5725.3111 190.1900 -337854.6776 23181.5114 0.0000 0.0000 45051.6815 -222458.7551 163.8856 -267510.4366 -222064.6210 163.8856 -4077.7328 -2291.4894 921491.4634 -4077.7328 -2291.4894
ENERGY: 481 22092.4852 19510.0427 5727.0953 190.6351 -338199.2469 23196.7954 0.0000 0.0000 45041.3369 -222440.8564 163.8480 -267482.1932 -222052.5266 163.8480 -4466.2396 -2305.6735 921491.4634 -4466.2396 -2305.6735
ENERGY: 482 22186.3466 19466.6789 5728.4964 190.3598 -338044.5406 23192.7469 0.0000 0.0000 44865.8519 -222414.0601 163.2096 -267279.9120 -222051.4113 163.2096 -4059.3100 -2278.0617 921491.4634 -4059.3100 -2278.0617
ENERGY: 483 21553.1414 19511.5741 5729.5660 189.3227 -337426.2174 23165.8735 0.0000 0.0000 44861.8967 -222414.8430 163.1953 -267276.7397 -222048.7673 163.1953 -2964.1724 -2216.4118 921491.4634 -2964.1724 -2216.4118
ENERGY: 484 20460.8927 19631.1936 5730.2465 187.5455 -336590.8875 23126.1346 0.0000 0.0000 45003.6029 -222451.2718 163.7107 -267454.8747 -222059.8743 163.7107 -1565.2428 -2143.1853 921491.4634 -1565.2428 -2143.1853
ENERGY: 485 19688.7721 19800.2989 5730.5256 185.2458 -335902.5858 23092.8465 0.0000 0.0000 44955.5723 -222449.3246 163.5360 -267404.8969 -222045.9606 163.5360 -422.1573 -2086.8739 921491.4634 -422.1573 -2086.8739
ENERGY: 486 19602.5427 19954.8174 5729.7198 182.4662 -335612.3561 23080.3802 0.0000 0.0000 44645.9116 -222416.5182 162.4096 -267062.4298 -222044.6761 162.4096 87.3177 -2070.0986 921491.4634 87.3177 -2070.0986
ENERGY: 487 19881.0926 20072.0211 5727.4348 179.4360 -335846.4476 23091.0539 0.0000 0.0000 44503.3492 -222392.0600 161.8910 -266895.4092 -222045.2407 161.8910 -192.2350 -2106.8844 921491.4634 -192.2350 -2106.8844
ENERGY: 488 20125.2100 20156.1361 5723.5441 176.4338 -336552.5447 23118.8611 0.0000 0.0000 44827.0555 -222425.3042 163.0685 -267252.3597 -222057.1940 163.0685 -1145.7538 -2194.6683 921491.4634 -1145.7538 -2194.6683
ENERGY: 489 20526.8872 20236.4609 5718.5749 173.8639 -337540.4650 23156.7304 0.0000 0.0000 45266.1002 -222461.8474 164.6656 -267727.9476 -222045.6087 164.6656 -2511.2409 -2316.7070 921491.4634 -2511.2409 -2316.7070
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 20292.9023 5712.8912 171.8438 -338458.1354 23196.4872 0.0000 0.0000 45213.5626 -222459.6995 164.4745 -267673.2621 -222048.2209 164.4745 -3823.4042 -2437.4158 921491.4634 -3823.4042 -2437.4158
ENERGY: 491 22430.4638 20312.1363 5707.3795 170.5404 -338984.5786 23226.0931 0.0000 0.0000 44733.0085 -222404.9570 162.7264 -267137.9654 -222049.4639 162.7264 -4629.6938 -2524.6218 921491.4634 -4629.6938 -2524.6218
ENERGY: 492 22612.9545 20289.6815 5702.9945 170.0208 -338937.5803 23232.7200 0.0000 0.0000 44542.1944 -222387.0147 162.0323 -266929.2091 -222060.3857 162.0323 -4606.8526 -2557.4731 921491.4634 -4606.8526 -2557.4731
ENERGY: 493 21558.2186 20260.7379 5700.7779 170.3201 -338358.0619 23214.0531 0.0000 0.0000 45033.8221 -222420.1322 163.8207 -267453.9543 -222046.5897 163.8207 -3796.3821 -2540.0998 921491.4634 -3796.3821 -2540.0998
ENERGY: 494 20068.3365 20225.0266 5700.9806 171.2193 -337454.3821 23183.0790 0.0000 0.0000 45622.2466 -222483.4936 165.9612 -268105.7402 -222044.0864 165.9612 -2500.8994 -2482.1070 921491.4634 -2500.8994 -2482.1070
ENERGY: 495 19383.2461 20186.8305 5703.5926 172.5416 -336566.9871 23159.4620 0.0000 0.0000 45484.1222 -222477.1922 165.4587 -267961.3144 -222041.5560 165.4587 -1249.6839 -2407.3058 921491.4634 -1249.6839 -2407.3058
ENERGY: 496 19722.4832 20130.6475 5708.0350 174.0933 -335998.7143 23154.2630 0.0000 0.0000 44699.5263 -222409.6660 162.6046 -267109.1922 -222049.0670 162.6046 -478.8999 -2343.4753 921491.4634 -478.8999 -2343.4753
ENERGY: 497 20212.6668 20059.9177 5713.4613 175.7242 -335952.5031 23166.3540 0.0000 0.0000 44261.0282 -222363.3510 161.0095 -266624.3792 -222042.7500 161.0095 -421.0234 -2316.7930 921491.4634 -421.0234 -2316.7930
ENERGY: 498 20182.0166 19957.1214 5718.5597 177.2604 -336366.4923 23189.3580 0.0000 0.0000 44728.2529 -222413.9233 162.7091 -267142.1762 -222044.5220 162.7091 -993.4682 -2331.6475 921491.4634 -993.4682 -2331.6475
ENERGY: 499 20158.0681 19847.7306 5722.4090 178.6361 -337058.4816 23219.2399 0.0000 0.0000 45439.2640 -222493.1339 165.2956 -267932.3979 -222047.2062 165.2956 -2020.8690 -2376.3393 921491.4634 -2020.8690 -2376.3393
Info: Benchmark time: 4 CPUs 0.458245 s/step 5.30376 days/ns 3221.97 MB memory
TIMING: 500 CPU: 234.462, 0.455076/step Wall: 234.462, 0.455076/step, 0 hours remaining, 3221.968750 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 500 20974.8938 19756.6581 5724.4523 179.8271 -337741.4181 23251.1004 0.0000 0.0000 45359.0777 -222495.4087 165.0039 -267854.4864 -222061.0906 165.0039 -3197.5168 -2425.4141 921491.4634 -3197.5168 -2425.4141
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, 3227.062 MB of memory in use
WRITING VELOCITIES TO OUTPUT FILE AT STEP 500
The last velocity output (seq=-2) takes 0.002 seconds, 3227.062 MB of memory in use
====================================================
WallClock: 238.159485 CPUTime: 238.159485 Memory: 3227.062500 MB
[Partition 0][Node 0] End of program
Application 287085 resources: utime ~940s, stime ~14s, Rss ~126920, inblocks ~66494, outblocks ~71266
[SSH] exit-status: 0
[NAMD-Run] $ /bin/sh -xe /tmp/hudson3692762588244997201.sh
+ scp [email protected]:/scratch/jenkins/applications/namd/2.10/cle5.2_gnu5.1.0/cputime /var/lib/jenkins/workspace/NAMD-Run
NCSA JYC System
Access status: User Access UnRestricted.
Access by OTP or Two Factor Certificate Authority only.
Use myproxy-logon -s tfca.ncsa.illinois.edu -p 7512 for gsissh access.
gsissh or ssh -o PreferredAuthentications=keyboard-interactive for otp access.
+ scp [email protected]:/scratch/jenkins/applications/namd/2.10/cle5.2_gnu5.1.0/memory /var/lib/jenkins/workspace/NAMD-Run
NCSA JYC System
Access status: User Access UnRestricted.
Access by OTP or Two Factor Certificate Authority only.
Use myproxy-logon -s tfca.ncsa.illinois.edu -p 7512 for gsissh access.
gsissh or ssh -o PreferredAuthentications=keyboard-interactive for otp access.
+ scp [email protected]:/scratch/jenkins/applications/namd/2.10/cle5.2_gnu5.1.0/wallclock /var/lib/jenkins/workspace/NAMD-Run
NCSA JYC System
Access status: User Access UnRestricted.
Access by OTP or Two Factor Certificate Authority only.
Use myproxy-logon -s tfca.ncsa.illinois.edu -p 7512 for gsissh access.
gsissh or ssh -o PreferredAuthentications=keyboard-interactive for otp access.
Recording plot data
Saving plot series data from: /var/lib/jenkins/workspace/NAMD-Run/wallclock
Saving plot series data from: /var/lib/jenkins/workspace/NAMD-Run/cputime
Saving plot series data from: /var/lib/jenkins/workspace/NAMD-Run/memory
Finished: SUCCESS
![[Jenkins]](/static/755cd4af/images/svgs/logo.svg){kind=logo}
