#------------------------------------------------------------------------------- # 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 7 7 0 2.6 0 2.6 fix ad1 subset_Layer1 ave/time 1 150000 150000 c_myADF1[*] file tmp1.adf mode vector compute myADF2 subset_Layer1 adf 200 6 7 7 0 3.2 0 3.2 fix ad2 subset_Layer1 ave/time 1 150000 150000 c_myADF2[*] file tmp2.adf mode vector compute myADF3 subset_Layer1 adf 200 3 7 7 0 3.5 0 3.5 fix ad3 subset_Layer1 ave/time 1 150000 150000 c_myADF3[*] file tmp3.adf mode vector compute myADF4 subset_Layer1 adf 200 5 7 7 0 2.6 0 2.6 fix ad4 subset_Layer1 ave/time 1 150000 150000 c_myADF4[*] file tmp4.adf mode vector compute myADF5 subset_Layer1 adf 200 1 7 7 0 3.9 0 3.9 fix ad5 subset_Layer1 ave/time 1 150000 150000 c_myADF5[*] file tmp5.adf mode vector compute myADF6 subset_Layer1 adf 200 9 7 7 0 4.7 0 4.7 fix ad6 subset_Layer1 ave/time 1 150000 150000 c_myADF6[*] file tmp6.adf mode vector compute myADF7 subset_Layer1 adf 200 4 9 9 0 3.7 0 3.7 fix ad7 subset_Layer1 ave/time 1 150000 150000 c_myADF7[*] file tmp7.adf mode vector compute myADF8 subset_Layer1 adf 200 6 9 9 0 4.2 0 4.2 fix ad8 subset_Layer1 ave/time 1 150000 150000 c_myADF8[*] file tmp8.adf mode vector compute myADF9 subset_Layer1 adf 200 3 9 9 0 4.8 0 4.8 fix ad9 subset_Layer1 ave/time 1 150000 150000 c_myADF9[*] file tmp9.adf mode vector compute myADF10 subset_Layer1 adf 200 5 9 9 0 3.9 0 3.9 fix ad10 subset_Layer1 ave/time 1 150000 150000 c_myADF10[*] file tmp10.adf mode vector timestep 1 run 150000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25549962 grid = 30 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0035283362 estimated relative force accuracy = 1.062548e-05 using double precision KISS FFT 3d grid and FFT values/proc = 11132 3600 generated 0 of 36 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 = 6 6 15 11 neighbor lists, perpetual/occasional/extra = 1 10 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 (7) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (8) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (9) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (10) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (11) 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) = 16.97 | 18.21 | 18.93 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 19644.101 140505.98 1.42352 219.38615 41.84719 57.609575 0 0 34454.72 -50900.846 -315.99625 -291943.15 -308289.82 6798.4481 3000100 3000100 114.34727 140505.98 1.42352 279.248 3741.4023 1674.4556 0 0 36285.808 -59578.79 -315.99625 -292011.6 -309888.72 8653.4769 3000200 3000200 -1110.9859 140505.98 1.42352 284.55076 4022.4729 2223.9389 0 0 36393.24 -60236.352 -315.99625 -291996.43 -309593.13 8817.8016 3000300 3000300 -1164.3811 140505.98 1.42352 294.06727 3994.0005 1929.8664 0 0 36071.787 -59464.93 -315.99625 -291982.74 -309452.02 9112.7041 3000400 3000400 -617.54959 140505.98 1.42352 298.43796 4018.7248 2079.887 0 0 36196.387 -59523.323 -315.99625 -292006.1 -309234.42 9248.145 3000500 3000500 -969.5086 140505.98 1.42352 298.08803 4174.7392 1870.3305 0 0 36246.183 -59265.064 -315.99625 -291998.57 -308972.38 9237.3013 3000600 3000600 -1198.3639 140505.98 1.42352 301.42403 4174.842 2001.048 0 0 36140.589 -59263.217 -315.99625 -291986.02 -308932.76 9340.6789 3000700 3000700 -1183.0185 140505.98 1.42352 298.30568 4342.7607 2034.406 0 0 36256.042 -59509.87 -315.99625 -291987.02 -308863.68 9244.046 3000800 3000800 -1677.8682 140505.98 1.42352 300.93743 4272.1296 1874.1652 0 0 36082.008 -59379.702 -315.99625 -291989.53 -309140.93 9325.6 3000900 3000900 -1720.1153 140505.98 1.42352 299.01179 4251.7433 1974.1157 0 0 35974.036 -59464.055 -315.99625 -291990.6 -309254.76 9265.9273 3001000 3001000 -750.74072 140505.98 1.42352 297.5517 4178.592 1940.685 0 0 36279.002 -59636.839 -315.99625 -291995.9 -309234.45 9220.6812 3001100 3001100 -1288.084 140505.98 1.42352 298.60608 4350.7584 1969.7045 0 0 36311.118 -59847.804 -315.99625 -292002.46 -309218.69 9253.3549 3001200 3001200 -1179.9082 140505.98 1.42352 296.37879 4437.9476 2032.2643 0 0 36558.358 -60078.896 -315.99625 -291989.59 -309039.92 9184.3344 3001300 3001300 -991.82384 140505.98 1.42352 298.3604 4254.3579 1962.0953 0 0 36228.456 -59451.073 -315.99625 -291989.33 -308995.5 9245.7418 3001400 3001400 -671.53302 140505.98 1.42352 299.59101 4356.486 2015.2791 0 0 36305.462 -59693.247 -315.99625 -291988.88 -309004.9 9283.8764 3001500 3001500 -1081.5904 140505.98 1.42352 298.56119 4398.54 2011.1111 0 0 36250.73 -59686.916 -315.99625 -291991.17 -309017.7 9251.9639 3001600 3001600 -1171.3392 140505.98 1.42352 296.90534 4406.9503 1975.6879 0 0 36214.069 -59659.895 -315.99625 -291997.83 -309061.01 9200.6514 3001700 3001700 -859.25768 140505.98 1.42352 297.84565 4425.2446 2051.4853 0 0 36335.4 -59954.088 -315.99625 -291987.76 -309129.72 9229.7904 3001800 3001800 -1028.6422 140505.98 1.42352 300.33211 4385.3519 2044.586 0 0 36331.991 -59988.244 -315.99625 -291986.01 -309212.33 9306.842 3001900 3001900 -974.57738 140505.98 1.42352 297.22099 4501.8624 2069.7275 0 0 36438.959 -60154.964 -315.99625 -291994.94 -309139.36 9210.4332 3002000 3002000 -1109.4565 140505.98 1.42352 296.20639 4489.1183 1973.256 0 0 36246.177 -59910.467 -315.99625 -291996.07 -309197.99 9178.9921 3002100 3002100 -1148.5066 140505.98 1.42352 295.78092 4391.3313 2004.0408 0 0 36302.409 -59912.947 -315.99625 -291991.01 -309206.18 9165.8075 3002200 3002200 -1517.373 140505.98 1.42352 293.70329 4573.9299 2054.2256 0 0 36405.523 -60096.734 -315.99625 -291976.45 -309039.51 9101.4246 3002300 3002300 -1363.4327 140505.98 1.42352 299.28595 4587.0814 2003.1465 0 0 36355.603 -60031.866 -315.99625 -291975.25 -309061.29 9274.4232 3002400 3002400 -1058.5708 140505.98 1.42352 300.30844 4625.3863 2036.247 0 0 36663.786 -60457.951 -315.99625 -291981.56 -309114.09 9306.1084 3002500 3002500 -1144.4241 140505.98 1.42352 299.16298 4556.8065 2056.1038 0 0 36490.28 -60296.273 -315.99625 -291979.62 -309172.7 9270.6122 3002600 3002600 -1401.1403 140505.98 1.42352 297.47264 4673.7572 2032.7075 0 0 36465.381 -60409.738 -315.99625 -291994.05 -309231.94 9218.2312 3002700 3002700 -1121.9929 140505.98 1.42352 296.57143 4623.8386 2017.5346 0 0 36590.325 -60625.922 -315.99625 -291989.48 -309383.7 9190.3042 3002800 3002800 -1489.9238 140505.98 1.42352 295.14964 4654.3324 2004.5062 0 0 36525.776 -60503.195 -315.99625 -291990.49 -309309.07 9146.245 3002900 3002900 -1184.5888 140505.98 1.42352 295.14561 4659.6942 2052.6129 0 0 36625.219 -60511.863 -315.99625 -291987.92 -309162.26 9146.1201 3003000 3003000 -1137.1101 140505.98 1.42352 299.3321 4597.01 2111.0112 0 0 36479.334 -60405.62 -315.99625 -291981.28 -309199.55 9275.8533 3003100 3003100 -987.31302 140505.98 1.42352 300.13522 4663.4861 2028.5627 0 0 36532.753 -60455.272 -315.99625 -291979.28 -309209.75 9300.7407 3003200 3003200 -451.74056 140505.98 1.42352 301.23874 4538.4798 2075.8714 0 0 36684.448 -60580.931 -315.99625 -291990.79 -309272.92 9334.937 3003300 3003300 -1101.8977 140505.98 1.42352 296.64326 4628.855 2004.6093 0 0 36651.896 -60619.867 -315.99625 -291989.55 -309324.06 9192.53 3003400 3003400 -1090.2702 140505.98 1.42352 295.42721 4677.207 2040.8634 0 0 36822.637 -60895.094 -315.99625 -291995.07 -309349.46 9154.8464 3003500 3003500 -1080.5663 140505.98 1.42352 296.41076 4763.1461 2070.5773 0 0 36713.427 -60877.196 -315.99625 -291984.98 -309315.02 9185.3252 3003600 3003600 -1632.5781 140505.98 1.42352 300.5857 4799.3536 2112.9235 0 0 36659.242 -60874.015 -315.99625 -291985.9 -309288.4 9314.7002 3003700 3003700 -878.34813 140505.98 1.42352 301.29896 4749.7604 2039.1873 0 0 37006.491 -61089.325 -315.99625 -291982.01 -309275.9 9336.8033 3003800 3003800 -451.37646 140505.98 1.42352 303.81044 4603.6891 2026.1973 0 0 36911.808 -61010.918 -315.99625 -291991.28 -309460.51 9414.6303 3003900 3003900