#------------------------------------------------------------------------------- # Stage 2.6: Custom code #------------------------------------------------------------------------------- thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke thermo 100 fix 1 movable nvt temp 298.2 298.2 100 drag 0.0 compute myADF1 subset_Layer1 adf 200 4 6 6 0 2.6 0 2.6 fix ad1 subset_Layer1 ave/time 1 10000 10000 c_myADF1[*] file tmp1.adf mode vector compute myADF3 subset_Layer1 adf 200 3 6 6 0 3.6 0 3.6 fix ad3 subset_Layer1 ave/time 1 10000 10000 c_myADF3[*] file tmp3.adf mode vector compute myADF4 subset_Layer1 adf 200 5 6 6 0 2.7 0 2.7 fix ad4 subset_Layer1 ave/time 1 10000 10000 c_myADF4[*] file tmp4.adf mode vector compute myADF5 subset_Layer1 adf 200 1 6 6 0 3.9 0 3.9 fix ad5 subset_Layer1 ave/time 1 10000 10000 c_myADF5[*] file tmp5.adf mode vector compute myADF6 subset_Layer1 adf 200 8 6 6 0 4.8 0 4.8 fix ad6 subset_Layer1 ave/time 1 10000 10000 c_myADF6[*] file tmp6.adf mode vector timestep 1 run 10000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.2550303 grid = 36 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0036863798 estimated relative force accuracy = 1.1101423e-05 using double precision KISS FFT 3d grid and FFT values/proc = 7000 2016 generated 0 of 28 mixed pair_coeff terms from sixthpower mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 7 5 15 6 neighbor lists, perpetual/occasional/extra = 1 5 0 (1) pair lj/class2/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard (2) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (3) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (4) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (5) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (6) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 13.98 | 14.33 | 14.66 Mbytes Step v_time Press Volume v_sysdensity Temp E_bond E_angle E_dihed E_impro E_vdwl E_coul E_tail E_long PotEng KinEng 3000000 3000000 17215.752 143340.91 1.3114365 210.16952 38.784906 60.379503 0 0 36907.472 -72906.709 -319.55737 -317452.94 -353353.01 7012.1392 3000100 3000100 -7819.4879 143340.91 1.3114365 276.17665 5034.8393 2175.0942 0 0 38843.024 -83821.673 -319.55737 -317545.83 -355314.54 9214.415 3000200 3000200 -8599.2926 143340.91 1.3114365 287.56451 5357.4974 2778.2853 0 0 39192.874 -84969.215 -319.55737 -317547.66 -355188.22 9594.3617 3000300 3000300 -8774.6537 143340.91 1.3114365 289.42112 5166.3 2103.9455 0 0 38858.653 -83385.542 -319.55737 -317511.99 -354768.64 9656.306 3000400 3000400 -8399.9392 143340.91 1.3114365 296.66003 5371.9785 2681.5046 0 0 38871.469 -83986.829 -319.55737 -317534.16 -354596.04 9897.8268 3000500 3000500 -7991.4204 143340.91 1.3114365 300.3815 5334.2533 2320.5937 0 0 39084.762 -83734.811 -319.55737 -317512.78 -354507.98 10021.99 3000600 3000600 -8536.8543 143340.91 1.3114365 301.56442 5343.0998 2293.198 0 0 38891.89 -83476.318 -319.55737 -317512.77 -354460.9 10061.458 3000700 3000700 -8191.0957 143340.91 1.3114365 298.94481 5355.7774 2482.7009 0 0 38912.326 -83648.058 -319.55737 -317526.99 -354424.24 9974.0566 3000800 3000800 -8845.6484 143340.91 1.3114365 300.08439 5408.9325 2337.1701 0 0 38770.475 -83652.758 -319.55737 -317510.81 -354646.99 10012.078 3000900 3000900 -8624.2149 143340.91 1.3114365 297.25381 5490.6843 2330.9552 0 0 39030.722 -84056.55 -319.55737 -317521.3 -354725.49 9917.6375 3001000 3001000 -8844.8095 143340.91 1.3114365 294.29422 5454.3909 2373.3151 0 0 38709.131 -83686.631 -319.55737 -317522.85 -354672.64 9818.8932 3001100 3001100 -8303.6375 143340.91 1.3114365 297.87239 5436.696 2352.3338 0 0 38973.329 -83915.777 -319.55737 -317520.66 -354674.08 9938.2759 3001200 3001200 -8204.3916 143340.91 1.3114365 298.31977 5462.1674 2371.5817 0 0 39101.898 -83928.399 -319.55737 -317525.83 -354518.58 9953.2024 3001300 3001300 -7956.0904 143340.91 1.3114365 299.28867 5485.8829 2408.987 0 0 39232.07 -84122.836 -319.55737 -317524.62 -354520.51 9985.529 3001400 3001400 -8452.2147 143340.91 1.3114365 300.33767 5592.2613 2425.7424 0 0 39273.914 -84415.103 -319.55737 -317530.52 -354653.7 10020.528 3001500 3001500 -8397.7281 143340.91 1.3114365 297.22481 5543.5272 2400.005 0 0 38871.806 -83965.173 -319.55737 -317520.57 -354670.4 9916.67 3001600 3001600 -8360.1783 143340.91 1.3114365 296.76049 5657.7166 2361.917 0 0 39162.939 -84349.238 -319.55737 -317522.56 -354689.22 9901.1783 3001700 3001700 -8059.9294 143340.91 1.3114365 299.61275 5592.84 2242.5012 0 0 39153.077 -84202.56 -319.55737 -317521.88 -354736.02 9996.3417 3001800 3001800 -8320.3167 143340.91 1.3114365 298.95401 5549.2063 2503.5537 0 0 39135.744 -84338.855 -319.55737 -317524.05 -354674.4 9974.3634 3001900 3001900 -8094.2022 143340.91 1.3114365 299.59414 5522.8245 2400.5343 0 0 38972.501 -83995.829 -319.55737 -317520.96 -354620.93 9995.7209 3002000 3002000 -8020.7897 143340.91 1.3114365 299.11936 5642.7926 2411.76 0 0 39134.995 -84254.103 -319.55737 -317515.2 -354579.76 9979.8801 3002100 3002100 -8468.745 143340.91 1.3114365 296.24746 5691.8357 2484.3153 0 0 39036.296 -84287.985 -319.55737 -317533.35 -354608.88 9884.0614 3002200 3002200 -8478.064 143340.91 1.3114365 296.89184 5703.6498 2354.38 0 0 39186.982 -84486.163 -319.55737 -317514.35 -354755.5 9905.5608 3002300 3002300 -8494.4398 143340.91 1.3114365 295.74237 5769.2409 2400.9458 0 0 39404.966 -84730.545 -319.55737 -317536.88 -354692.28 9867.2096 3002400 3002400 -7812.0459 143340.91 1.3114365 300.65832 5675.1164 2513.1045 0 0 39392.77 -84736.092 -319.55737 -317516.44 -354671.55 10031.226 3002500 3002500 -7872.4465 143340.91 1.3114365 301.49882 5766.2533 2458.8868 0 0 39233.132 -84537.046 -319.55737 -317516.21 -354594.98 10059.269 3002600 3002600 -7644.6811 143340.91 1.3114365 301.53508 5550.4993 2551.4366 0 0 39154.035 -84405.013 -319.55737 -317523.14 -354672.18 10060.479 3002700 3002700 -8120.1693 143340.91 1.3114365 298.29532 5723.369 2412.8731 0 0 39240.998 -84510.953 -319.55737 -317529.98 -354663.69 9952.3868 3002800 3002800 -8816.6871 143340.91 1.3114365 294.38536 5812.216 2365.9269 0 0 39098.089 -84375.17 -319.55737 -317521.96 -354620.9 9821.9339 3002900 3002900 -8031.7738 143340.91 1.3114365 295.92588 5713.749 2491.7765 0 0 39123.341 -84484.64 -319.55737 -317528.06 -354683.83 9873.3322 3003000 3003000 -8890.289 143340.91 1.3114365 299.66068 5915.8235 2481.0573 0 0 39135.673 -84682.889 -319.55737 -317532.8 -354683.13 9997.9408 3003100 3003100 -8656.5916 143340.91 1.3114365 300.12493 5886.6036 2385.6715 0 0 39288.746 -84602.724 -319.55737 -317526.9 -354568.61 10013.43 3003200 3003200 -8195.9118 143340.91 1.3114365 300.34376 5813.2384 2454.4565 0 0 39231.774 -84607.74 -319.55737 -317518.53 -354626.8 10020.731 3003300 3003300 -7935.9707 143340.91 1.3114365 299.70888 5819.3663 2470.7277 0 0 39515.894 -85114.865 -319.55737 -317528.74 -354837.62 9999.5491 3003400 3003400 -8638.1051 143340.91 1.3114365 299.37365 5902.3189 2444.0811 0 0 39460.244 -85147.087 -319.55737 -317516.81 -354857.26 9988.3643 3003500 3003500 -7928.2312 143340.91 1.3114365 299.33517 5727.0272 2498.5104 0 0 39205.822 -84682.399 -319.55737 -317540.98 -354792.02 9987.0805 3003600 3003600 -8532.3289 143340.91 1.3114365 301.32176 5844.4803 2459.5993 0 0 39251.548 -84801.986 -319.55737 -317528.72 -354775.08 10053.362 3003700 3003700 -8025.7786 143340.91 1.3114365 300.80448 5804.2046 2508.4364 0 0 39448.601 -84980.84 -319.55737 -317521.88 -354741.48 10036.103 3003800 3003800 -8127.4019 143340.91 1.3114365 300.36082 6008.0625 2388.7828 0 0 39781.526 -85529.128 -319.55737 -317519.17 -354869.92 10021.3 3003900 3003900 -8496.2006 143340.91 1.3114365 298.92766 5782.0148 2415.4694 0 0 39226.623 -84854.526 -319.55737 -317522.98 -354953.4 9973.4844 3004000 3004000 -8327.033 143340.91 1.3114365 297.68433 5738.4637 2433.3657 0 0 39379.042 -84932.865 -319.55737 -317525.56 -354907.55 9932.0017 3004100 3004100 -9070.2123 143340.91 1.3114365 299.21687 5960.8734 2436.2464 0 0 39083.251 -84772.824 -319.55737 -317509.67 -354802.12 9983.1337 3004200 3004200 -8215.1294 143340.91 1.3114365 296.45131 5955.1118 2484.8044 0 0 39509.174 -85078.916 -319.55737 -317528.19 -354658.02 9890.8629 3004300 3004300 -7450.8131 143340.91 1.3114365 299.85988 5718.8685 2425.7202 0 0 39344.379 -84767.412 -319.55737 -317518.94 -354797.39 10004.587 3004400 3004400 -8601.6359 143340.91 1.3114365 298.79603 5997.8942 2502.9946 0 0 39437.21 -85202.114 -319.55737 -317520.83 -354784.85 9969.0925 3004500 3004500 -8209.3576 143340.91 1.3114365 298.01012 5834.6753 2537.648 0 0 39453.405 -85181.297 -319.55737 -317525.46 -354881.03 9942.8712 3004600 3004600 -7966.7944 143340.91 1.3114365 294.84349 5886.9116 2441.722 0 0 39523.605 -85264.667 -319.55737 -317525.77 -354938.2 9837.2191 3004700 3004700 -7709.5763 143340.91 1.3114365 295.98277 5841.0153 2513.4692 0 0 39490.958 -85208.092 -319.55737 -317520.94 -354883.59 9875.2302 3004800 3004800 -8193.8301 143340.91 1.3114365 298.67093 5897.3277 2479.1455 0 0 39563.866 -85267.722 -319.55737 -317522.76 -354850.14 9964.9189 3004900 3004900 -8670.4695 143340.91 1.3114365 299.13258 6057.8974 2362.8084 0 0 39552.546 -85268.299 -319.55737 -317523.8 -354818.85 9980.3214 3005000 3005000 -8245.8847 143340.91 1.3114365 299.52038 6081.9361 2485.6472 0 0 39544.077 -85418.182 -319.55737 -317539.12 -354845.64 9993.2599 3005100 3005100 -7807.1711 143340.91 1.3114365 294.28735 5770.9433 2490.5867 0 0 39358.251 -85002.746 -319.55737 -317529.79 -354912.76 9818.6642 3005200 3005200 -8315.2487 143340.91 1.3114365 297.93005 5998.236 2457.2404 0 0 39556.262 -85537.421 -319.55737 -317533.93 -355059.61 9940.1997 3005300 3005300 -8050.7792 143340.91 1.3114365 296.47294 5838.5969 2517.1956 0 0 39346.798 -85096.182 -319.55737 -317535.71 -354929.3 9891.5844 3005400 3005400 -8224.4098 143340.91 1.3114365 294.98695 6070.5577 2355.0079 0 0 39540.193 -85157.251 -319.55737 -317537.2 -354728.69 9842.0056 3005500 3005500 -8344.8165 143340.91 1.3114365 301.80979 5982.0218 2458.0584 0 0 39693.81 -85539.521 -319.55737 -317525.49 -354931.12 10069.644 3005600 3005600 -8768.0659 143340.91 1.3114365 297.81626 6085.6183 2474.8847 0 0 39480.06 -85361.394 -319.55737 -317535.14 -354855.97 9936.4033 3005700 3005700 -7695.5006 143340.91 1.3114365 298.4029 5811.5301 2478.4583 0 0 39472.024 -85176.463 -319.55737 -317533.57 -354948.02 9955.9763 3005800 3005800 -7957.247 143340.91 1.3114365 297.36636 6022.983 2519.1197 0 0 39722.449 -85689.914 -319.55737 -317531.07 -354956.44 9921.3927 3005900 3005900 -8752.4536 143340.91 1.3114365 296.18132 6065.9809 2497.5572 0 0 39477.345 -85427.24 -319.55737 -317528.3 -354914.66 9881.8549 3006000 3006000 -8703.5856 143340.91 1.3114365 296.54647 6058.2175 2504.6768 0 0 39448.857 -85385.293 -319.55737 -317529.05 -354902.59 9894.0377 3006100 3006100 -7799.5546 143340.91 1.3114365 298.23067 5966.8543 2502.2 0 0 39703.948 -85574.738 -319.55737 -317517.53 -354919.27 9950.2299 3006200 3006200 -8497.7165 143340.91 1.3114365 298.94343 6102.7159 2462.8256 0 0 39481.637 -85426.655 -319.55737 -317537.56 -354917.04 9974.0104 3006300 3006300 -8624.2259 143340.91 1.3114365 294.23177 6139.0352 2438.5695 0 0 39727.848 -85617.087 -319.55737 -317544.74 -354856.37 9816.8097 3006400 3006400 -8406.4413 143340.91 1.3114365 296.56552 6049.9872 2528.5124 0 0 39619.648 -85711.815 -319.55737 -317529.23 -355042.9 9894.6732 3006500 3006500 -8202.7129 143340.91 1.3114365 295.37912 5990.3083 2480.692 0 0 39709.325 -85723.24 -319.55737 -317522.81 -355065.73 9855.0902 3006600 3006600 -8038.6188 143340.91 1.3114365 296.66247 5947.5062 2472.1126 0 0 39639.114 -85622.528 -319.55737 -317524.93 -355088.73 9897.9081 3006700 3006700 -8657.7028 143340.91 1.3114365 295.61088 6078.8156 2581.861 0 0 39505.98 -85510.879 -319.55737 -317531 -354875.22 9862.8227 3006800 3006800 -8322.8814 143340.91 1.3114365 298.83677 5995.9951 2514.6007 0 0 39535.051 -85406.14 -319.55737 -317527.99 -354888.49 9970.4518 3006900 3006900 -8180.5958 143340.91 1.3114365 302.65071 6008.744 2478.3715 0 0 39704.265 -85725.912 -319.55737 -317521.02 -355055.55 10097.701 3007000 3007000 -8296.975 143340.91 1.3114365 296.11574 5945.3279 2473.4077 0 0 39453.561 -85355.924 -319.55737 -317521.08 -355004.7 9879.6667 3007100 3007100 -8312.8983 143340.91 1.3114365 298.67274 5952.1611 2424.1079 0 0 39543.39 -85538.373 -319.55737 -317519.52 -355138.24 9964.979 3007200 3007200 -8639.2345 143340.91 1.3114365 293.10819 6105.3767 2518.0614 0 0 39448.405 -85440.425 -319.55737 -317530 -354898.59 9779.3223 3007300 3007300 -8151.3997 143340.91 1.3114365 300.54798 5922.9704 2424.8694 0 0 39399.326 -85263.434 -319.55737 -317527.98 -355044.25 10027.545 3007400 3007400 -8934.1681 143340.91 1.3114365 299.55949 5960.1355 2505.8289 0 0 39413.943 -85316.282 -319.55737 -317519.88 -354956.25 9994.5649 3007500 3007500 -8533.1668 143340.91 1.3114365 300.41785 5955.2164 2428.6803 0 0 39279.414 -85134.31 -319.55737 -317515.37 -354986.37 10023.203 3007600 3007600 -8405.7054 143340.91 1.3114365 298.4793 5927.0695 2433.2652 0 0 39198.383 -85185.746 -319.55737 -317524.8 -355151.83 9958.5252 3007700 3007700 -8664.6599 143340.91 1.3114365 296.46628 6049.5165 2442.7419 0 0 39549.819 -85677.331 -319.55737 -317530.86 -355166.12 9891.3624 3007800 3007800 -7986.1578 143340.91 1.3114365 297.42602 5875.7792 2456.0571 0 0 39319.985 -85183.283 -319.55737 -317529.79 -355061.25 9923.3834 3007900 3007900 -8436.4867 143340.91 1.3114365 296.92652 5977.2027 2519.3368 0 0 39253.025 -85131.77 -319.55737 -317529.65 -354911.85 9906.7178 3008000 3008000 -9120.3271 143340.91 1.3114365 300.35948 6136.1146 2430.2522 0 0 38949.632 -84984.725 -319.55737 -317522.08 -354990.81 10021.256 3008100 3008100 -8672.1606 143340.91 1.3114365 298.77037 6025.6738 2576.8937 0 0 39275.635 -85299.688 -319.55737 -317521.85 -354943.34 9968.2365 3008200 3008200 -9066.1684 143340.91 1.3114365 299.20438 6113.3026 2461.1012 0 0 39365.247 -85438.953 -319.55737 -317519 -355018.31 9982.7168 3008300 3008300 -8255.9033 143340.91 1.3114365 296.08183 6083.677 2419.39 0 0 39607.647 -85655.605 -319.55737 -317521.72 -355066.61 9878.5355 3008400 3008400 -7914.1904 143340.91 1.3114365 295.11952 5918.0693 2545.8392 0 0 39604.631 -85615.718 -319.55737 -317532.94 -355080.12 9846.4286 3008500 3008500 -8182.8638 143340.91 1.3114365 296.97622 5985.057 2496.4377 0 0 39412.603 -85378.824 -319.55737 -317529.58 -355014.31 9908.3759 3008600 3008600 -8266.8718 143340.91 1.3114365 299.69332 5984.119 2546.214 0 0 39162.758 -85123.251 -319.55737 -317535.11 -354965.27 9999.0299 3008700 3008700 -7962.0376 143340.91 1.3114365 298.85663 6022.0956 2516.2802 0 0 39482.495 -85445.923 -319.55737 -317543.81 -354968.86 9971.1145 3008800 3008800 -8905.7484 143340.91 1.3114365 296.29972 6102.9579 2527.0801 0 0 39232.513 -85263.022 -319.55737 -317524.53 -354925 9885.8051 3008900 3008900 -8235.3498 143340.91 1.3114365 297.98329 5977.2277 2536.3028 0 0 39214.594 -85242.674 -319.55737 -317540.38 -355054.93 9941.9761 3009000 3009000 -9105.4236 143340.91 1.3114365 291.58978 6081.9664 2456.0189 0 0 39087.991 -85142.126 -319.55737 -317525.15 -355041.3 9728.6618 3009100 3009100 -8318.9414 143340.91 1.3114365 294.19472 5991.5333 2480.1361 0 0 39301.993 -85341.16 -319.55737 -317535.41 -355102.91 9815.5737 3009200 3009200 -8384.5105 143340.91 1.3114365 297.63642 6029.8128 2448.1584 0 0 39524.091 -85571.391 -319.55737 -317521.4 -355090.73 9930.4031 3009300 3009300 -8698.4372 143340.91 1.3114365 300.50697 6071.4366 2438.7291 0 0 39281.865 -85383.8 -319.55737 -317523.62 -355115.39 10026.177 3009400 3009400 -8912.065 143340.91 1.3114365 301.60016 6019.6257 2404.2708 0 0 38995.958 -84977.142 -319.55737 -317525.32 -355082.61 10062.65 3009500 3009500 -8740.7253 143340.91 1.3114365 301.57568 6175.8236 2422.8105 0 0 39359.246 -85406.95 -319.55737 -317536.24 -354985.31 10061.833 3009600 3009600 -8422.7445 143340.91 1.3114365 298.33677 6102.0014 2527.9392 0 0 39307.812 -85244.808 -319.55737 -317532.39 -354839.44 9953.7697 3009700 3009700 -8523.8862 143340.91 1.3114365 299.66176 6141.2946 2502.1485 0 0 39455.963 -85541.121 -319.55737 -317529.87 -354971.58 9997.9769 3009800 3009800 -8602.624 143340.91 1.3114365 298.633 6038.4316 2584.02 0 0 39309.362 -85485.67 -319.55737 -317539.04 -355092.9 9963.6531 3009900 3009900 -8990.7035 143340.91 1.3114365 295.58717 6063.9817 2441.4849 0 0 39170.274 -85230.114 -319.55737 -317528.84 -355083.21 9862.0315 3010000 3010000 -8601.1567 143340.91 1.3114365 298.17146 5996.5426 2545.1914 0 0 39235.244 -85324.833 -319.55737 -317532.39 -355080.25 9948.2542 Loop time of 342.372 on 32 procs for 10000 steps with 12250 atoms Performance: 2.524 ns/day, 9.510 hours/ns, 29.208 timesteps/s 98.9% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.789 | 37.572 | 43.417 | 55.8 | 10.97 Bond | 0.066387 | 0.15756 | 0.20944 | 9.8 | 0.05 Kspace | 17.609 | 22.39 | 29.007 | 68.9 | 6.54 Neigh | 3.1986 | 3.2042 | 3.2095 | 0.2 | 0.94 Comm | 4.9131 | 5.5417 | 6.2867 | 20.9 | 1.62 Output | 0.016117 | 0.016353 | 0.018211 | 0.3 | 0.00 Modify | 272.54 | 273.06 | 273.87 | 3.0 | 79.76 Other | | 0.4264 | | | 0.12 Nlocal: 382.812 ave 409 max 347 min Histogram: 3 0 1 7 1 0 9 4 3 4 Nghost: 7268.19 ave 7619 max 6928 min Histogram: 4 6 2 0 4 3 1 6 2 4 Neighs: 188161 ave 212617 max 153228 min Histogram: 4 0 4 0 2 3 5 8 0 6 FullNghs: 376323 ave 420486 max 327174 min Histogram: 4 4 2 1 2 1 8 3 4 3 Total # of neighbors = 12042326 Ave neighs/atom = 983.04702 Ave special neighs/atom = 1.6481633 Neighbor list builds = 508 Dangerous builds = 0 unfix 1 unfix ad1 unfix ad3 unfix ad4 unfix ad5 unfix ad6 Total wall time: 23:43:52