#------------------------------------------------------------------------------- # 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_jiemian adf 200 6 7 7 0 3.3 0 3.3 fix ad1 subset_jiemian ave/time 1 10000 10000 c_myADF1[*] file tmp1.adf mode vector compute myADF2 subset_jiemian adf 200 6 1 1 0 4.4 0 4.4 fix ad2 subset_jiemian ave/time 1 10000 10000 c_myADF2[*] file tmp2.adf mode vector compute myADF3 subset_jiemian adf 200 3 7 7 0 3.8 0 3.8 fix ad3 subset_jiemian ave/time 1 10000 10000 c_myADF3[*] file tmp3.adf mode vector compute myADF4 subset_jiemian adf 200 3 1 1 0 4.1 0 4.1 fix ad4 subset_jiemian ave/time 1 10000 10000 c_myADF4[*] file tmp4.adf mode vector compute myADF5 subset_jiemian adf 200 1 7 7 0 4.1 0 4.1 fix ad5 subset_jiemian ave/time 1 10000 10000 c_myADF5[*] file tmp5.adf mode vector timestep 1 run 10000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25537807 grid = 30 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0034433421 estimated relative force accuracy = 1.0369522e-05 using double precision KISS FFT 3d grid and FFT values/proc = 7260 1800 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 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) = 13.47 | 14.21 | 14.8 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 2990000 2990000 18997.775 141184.09 1.4079299 217.96509 47.850018 63.402943 0 0 31794.703 -35445.917 -312.04795 -284071.33 -287611.29 6810.9366 2990100 2990100 87.655825 141184.09 1.4079299 273.56188 3609.2509 1602.8333 0 0 33753.143 -43883.899 -312.04795 -284149.25 -289067.92 8548.2155 2990200 2990200 -1482.2019 141184.09 1.4079299 285.37307 3971.8073 2177.8466 0 0 33786.88 -44727.19 -312.04795 -284144.9 -288935.56 8917.2896 2990300 2990300 -1341.6225 141184.09 1.4079299 290.50466 3904.8048 1906.3409 0 0 33781.124 -44091.735 -312.04795 -284123.61 -288623.07 9077.6409 2990400 2990400 -556.34453 141184.09 1.4079299 295.45034 3969.2555 2136.2153 0 0 34115.305 -44473.971 -312.04795 -284130.01 -288383.2 9232.1825 2990500 2990500 -654.90361 141184.09 1.4079299 297.43544 4037.595 1882.3756 0 0 33959.971 -43930.876 -312.04795 -284113.46 -288164.39 9294.2127 2990600 2990600 -637.95078 141184.09 1.4079299 303.3274 4010.9219 1916.2521 0 0 33823.403 -43828.448 -312.04795 -284114.15 -288192.02 9478.3237 2990700 2990700 -970.89487 141184.09 1.4079299 302.15778 4022.8979 1927.1392 0 0 33785.422 -43810.261 -312.04795 -284109.3 -288184.11 9441.7756 2990800 2990800 -1456.1883 141184.09 1.4079299 297.67694 4150.7913 1958.3134 0 0 33727.747 -43989.137 -312.04795 -284104.5 -288256.79 9301.7589 2990900 2990900 -1068.9618 141184.09 1.4079299 295.25515 4034.0052 1951.2476 0 0 33765.465 -43931.332 -312.04795 -284115 -288295.61 9226.0834 2991000 2991000 -670.76638 141184.09 1.4079299 295.64362 4111.2663 1910.0988 0 0 33989.981 -44241.572 -312.04795 -284121.23 -288351.46 9238.2221 2991100 2991100 -895.20273 141184.09 1.4079299 297.17267 4097.3615 1949.4331 0 0 33646.581 -43920.028 -312.04795 -284122.64 -288349.29 9286.0017 2991200 2991200 -828.3579 141184.09 1.4079299 299.42412 4232.93 1897.9047 0 0 34073.765 -44369.343 -312.04795 -284116.54 -288281.29 9356.3546 2991300 2991300 -1024.8755 141184.09 1.4079299 298.08247 4246.3534 1936.7139 0 0 33865.53 -44182.364 -312.04795 -284116.38 -288250.15 9314.4309 2991400 2991400 -1214.868 141184.09 1.4079299 297.65165 4299.9396 1940.9574 0 0 33963.006 -44426.002 -312.04795 -284122.62 -288344.72 9300.9688 2991500 2991500 -1228.5112 141184.09 1.4079299 295.23913 4345.9939 2013.3294 0 0 34070.821 -44688.776 -312.04795 -284112.7 -288371.33 9225.5825 2991600 2991600 -610.97054 141184.09 1.4079299 296.12127 4299.4083 2003.0723 0 0 34132.613 -44758.94 -312.04795 -284130.78 -288454.62 9253.1477 2991700 2991700 -1021.7164 141184.09 1.4079299 298.52509 4405.5963 1984.4412 0 0 34112.615 -44853.775 -312.04795 -284127.2 -288478.32 9328.2618 2991800 2991800 -872.04161 141184.09 1.4079299 302.17403 4430.4482 2007.0576 0 0 34220.636 -45039.704 -312.04795 -284123.44 -288505 9442.2831 2991900 2991900 -556.25716 141184.09 1.4079299 302.51536 4335.7631 2012.2519 0 0 34177.114 -44974.627 -312.04795 -284111.32 -288560.82 9452.949 2992000 2992000 -1213.317 141184.09 1.4079299 298.555 4426.8881 2020.3824 0 0 34115.576 -45038.413 -312.04795 -284123.56 -288599.13 9329.1964 2992100 2992100 -1066.4342 141184.09 1.4079299 296.77526 4474.7014 2072.7308 0 0 34411.374 -45440.288 -312.04795 -284113.54 -288595.02 9273.5833 2992200 2992200 -1376.0751 141184.09 1.4079299 301.2879 4448.9112 1975.6037 0 0 34149.394 -45136.129 -312.04795 -284112.5 -288674.72 9414.5937 2992300 2992300 -532.8781 141184.09 1.4079299 296.6172 4400.7197 1999.2138 0 0 34295.873 -45098.408 -312.04795 -284124.77 -288527.38 9268.6444 2992400 2992400 -1202.7659 141184.09 1.4079299 299.1162 4456.982 2017.2778 0 0 34034.331 -44949.16 -312.04795 -284118.67 -288559.24 9346.7327 2992500 2992500 -1089.8248 141184.09 1.4079299 299.62092 4484.9674 1996.7786 0 0 34143.202 -45077.454 -312.04795 -284105.37 -288557.88 9362.5041 2992600 2992600 -1410.3904 141184.09 1.4079299 300.67837 4547.0802 2018.3517 0 0 34081.073 -45145.416 -312.04795 -284113.1 -288612.01 9395.5471 2992700 2992700 -1037.9311 141184.09 1.4079299 294.2313 4538.7568 1974.5987 0 0 34298.622 -45211.419 -312.04795 -284116.8 -288516.24 9194.09 2992800 2992800 -1514.3755 141184.09 1.4079299 296.30798 4525.1761 2068.7474 0 0 34124.778 -45271.54 -312.04795 -284128.57 -288681.4 9258.9818 2992900 2992900 -1207.3542 141184.09 1.4079299 296.82328 4467.7246 2069.5115 0 0 34072.778 -45240.487 -312.04795 -284100.98 -288731.45 9275.084 2993000 2993000 -752.35179 141184.09 1.4079299 299.72572 4495.8372 2017.6179 0 0 34290.718 -45334.411 -312.04795 -284125.62 -288655.86 9365.7787 2993100 2993100 -1588.525 141184.09 1.4079299 299.43356 4723.3141 2004.6036 0 0 34307.954 -45468.916 -312.04795 -284097.89 -288530.93 9356.6496 2993200 2993200 -839.94566 141184.09 1.4079299 303.11031 4584.9101 1960.432 0 0 34258.623 -45336.833 -312.04795 -284117.01 -288649.88 9471.5399 2993300 2993300 -1894.7858 141184.09 1.4079299 300.3556 4630.6465 1966.5678 0 0 34068.975 -45288.743 -312.04795 -284112.16 -288734.71 9385.4612 2993400 2993400 -1333.8524 141184.09 1.4079299 296.69137 4628.1207 2006.6137 0 0 34160.736 -45381.116 -312.04795 -284107.86 -288693.5 9270.962 2993500 2993500 -1170.0267 141184.09 1.4079299 299.46935 4635.4725 2052.773 0 0 34276.969 -45573.629 -312.04795 -284117.77 -288726.19 9357.7679 2993600 2993600 -460.25071 141184.09 1.4079299 299.95154 4558.0454 2019.9817 0 0 34398.391 -45527.765 -312.04795 -284117.09 -288668.44 9372.8353 2993700 2993700 -349.92687 141184.09 1.4079299 301.47998 4625.3297 2044.4218 0 0 34551.054 -45758.776 -312.04795 -284127.25 -288665.22 9420.5956 2993800 2993800 -990.00848 141184.09 1.4079299 299.80057 4730.0084 2057.0919 0 0 34492.023 -45761.203 -312.04795 -284112.8 -288594.88 9368.1178 2993900 2993900 -1367.8495 141184.09 1.4079299 300.54403 4676.1478 2032.8534 0 0 34205.053 -45489.705 -312.04795 -284115.77 -288691.43 9391.3492 2994000 2994000 -791.55208 141184.09 1.4079299 294.79599 4596.2319 2019.0939 0 0 34312.693 -45466.833 -312.04795 -284113.96 -288652.77 9211.7354 2994100 2994100 -1178.6019 141184.09 1.4079299 295.75772 4643.7939 2095.2531 0 0 34320.52 -45658.609 -312.04795 -284116.22 -288715.26 9241.7874 2994200 2994200 -1033.1121 141184.09 1.4079299 296.04036 4744.9702 2146.3769 0 0 34331.025 -45804.435 -312.04795 -284110.46 -288692.52 9250.6193 2994300 2994300 -926.87719 141184.09 1.4079299 300.1657 4640.7204 2112.3138 0 0 34281.37 -45660.488 -312.04795 -284111.84 -288737.92 9379.5274 2994400 2994400 -1611.7461 141184.09 1.4079299 301.7913 4794.9629 2090.861 0 0 34278.338 -45750.491 -312.04795 -284107.39 -288693.72 9430.3236 2994500 2994500 -1066.4045 141184.09 1.4079299 298.44801 4801.079 2052.017 0 0 34228.16 -45590.957 -312.04795 -284106.6 -288616.3 9325.8533 2994600 2994600 -1622.9598 141184.09 1.4079299 296.19933 4806.1704 1973.3195 0 0 34281.536 -45676.043 -312.04795 -284107.83 -288722.85 9255.5869 2994700 2994700 -700.84379 141184.09 1.4079299 296.39178 4690.4579 2093.2061 0 0 34452.662 -45896.134 -312.04795 -284106.53 -288766.33 9261.6003 2994800 2994800 -860.90961 141184.09 1.4079299 294.80749 4723.2374 2055.0754 0 0 34393.342 -45726.471 -312.04795 -284120.89 -288675.71 9212.0947 2994900 2994900 73.816575 141184.09 1.4079299 298.06078 4770.1478 1994.9853 0 0 34868.486 -46175.511 -312.04795 -284112.31 -288654.2 9313.753 2995000 2995000 -1350.7898 141184.09 1.4079299 299.49375 4810.7757 2041.2132 0 0 34461.859 -45902.098 -312.04795 -284111.3 -288699.55 9358.5304 2995100 2995100 -960.21334 141184.09 1.4079299 297.40345 4752.9297 2100.3062 0 0 34404.532 -45790.598 -312.04795 -284112.26 -288645.09 9293.2129 2995200 2995200 -776.64399 141184.09 1.4079299 300.73898 4681.3001 2065.5342 0 0 34497.334 -45864.764 -312.04795 -284108.66 -288729.25 9397.4411 2995300 2995300 -956.91064 141184.09 1.4079299 297.42513 4871.8049 2089.2217 0 0 34662.32 -46073.025 -312.04795 -284125.47 -288575.15 9293.8904 2995400 2995400 -991.43571 141184.09 1.4079299 298.28499 4855.871 2043.8481 0 0 34629.355 -46038.338 -312.04795 -284112.8 -288622.06 9320.7593 2995500 2995500 -987.79705 141184.09 1.4079299 298.13189 4755.964 2050.5645 0 0 34507.507 -45928.737 -312.04795 -284110.3 -288725.01 9315.9751 2995600 2995600 -1428.4323 141184.09 1.4079299 293.78285 4869.2367 2056.012 0 0 34396.7 -45871.436 -312.04795 -284124.52 -288674.01 9180.0771 2995700 2995700 -925.89933 141184.09 1.4079299 295.68161 4728.2231 1997.4286 0 0 34365.637 -45748.201 -312.04795 -284086.85 -288743.77 9239.4092 2995800 2995800 -926.46767 141184.09 1.4079299 299.32191 4799.2514 2027.4795 0 0 34552.174 -45977.921 -312.04795 -284119.66 -288718.68 9353.1608 2995900 2995900 -1335.8177 141184.09 1.4079299 303.12559 4905.7874 2114.181 0 0 34387.227 -45985.099 -312.04795 -284111.89 -288689.8 9472.0175 2996000 2996000 -671.18278 141184.09 1.4079299 299.27935 4774.0232 2118.477 0 0 34614.329 -46056.868 -312.04795 -284122.9 -288672.94 9351.8308 2996100 2996100 -1060.1862 141184.09 1.4079299 297.64291 4799.9725 2037.8926 0 0 34509.843 -45969.18 -312.04795 -284127.95 -288749.42 9300.6957 2996200 2996200 -687.02115 141184.09 1.4079299 299.6278 4814.9814 2137.9213 0 0 34695.656 -46403.125 -312.04795 -284115.35 -288869.92 9362.7191 2996300 2996300 -1517.0512 141184.09 1.4079299 298.16391 4874.5381 2115.634 0 0 34458.131 -46216.174 -312.04795 -284117.89 -288885.76 9316.9758 2996400 2996400 -956.7758 141184.09 1.4079299 298.38521 4795.4474 2095.0435 0 0 34307.346 -45985.753 -312.04795 -284122.07 -288909.99 9323.891 2996500 2996500 -1009.132 141184.09 1.4079299 298.44997 4841.3348 2167.174 0 0 34470.295 -46274.694 -312.04795 -284120.95 -288916.84