#------------------------------------------------------------------------------- # Stage 2.5: 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 2.7 0 2.7 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 timestep 1 run 150000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25956456 grid = 30 40 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0028924598 estimated relative force accuracy = 8.7105569e-06 using double precision KISS FFT 3d grid and FFT values/proc = 21978 9600 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 = 5 7 13 7 neighbor lists, perpetual/occasional/extra = 1 6 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 Per MPI rank memory allocation (min/avg/max) = 19 | 22.23 | 31.56 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 365879.75 143799.62 1.371895 210.98223 295.36611 381.01237 0 0 271475.2 -52414.834 -383.45046 -379002.46 -159265.72 8137.9394 3000100 3000100 334088.91 143799.62 1.371895 280.09299 7603.1574 2896.0887 0 0 274324.34 -67433.531 -383.45046 -379123.76 -161733.71 10803.658 3000200 3000200 333198.63 143799.62 1.371895 289.25423 7808.1736 3021.9199 0 0 274647.44 -67978.019 -383.45046 -379093.4 -161593.88 11157.022 3000300 3000300 334831.08 143799.62 1.371895 291.6474 7617.3286 2869.2081 0 0 274819.76 -67479.416 -383.45046 -379070.33 -161243.45 11249.331 3000400 3000400 334689.8 143799.62 1.371895 297.2349 7673.3446 3090.2721 0 0 274864.21 -67676.308 -383.45046 -379099.5 -161147.98 11464.85 3000500 3000500 335277.08 143799.62 1.371895 303.50188 7692.9437 2877.9392 0 0 274851.83 -67542.705 -383.45046 -379069.63 -161189.62 11706.578 3000600 3000600 335008.91 143799.62 1.371895 303.67481 7778.2163 2840.6329 0 0 275030.96 -67804.577 -383.45046 -379072.61 -161227.38 11713.248 3000700 3000700 335167.1 143799.62 1.371895 299.50231 7760.3187 2903.7925 0 0 275292.07 -68182.916 -383.45046 -379080.12 -161306.85 11552.308 3000800 3000800 334924.48 143799.62 1.371895 297.31361 7712.0674 2873.6521 0 0 275178.1 -68064.525 -383.45046 -379082.99 -161383.69 11467.886 3000900 3000900 334465.91 143799.62 1.371895 294.09173 8024.6772 2872.4054 0 0 275083.63 -68149.511 -383.45046 -379094.44 -161263.24 11343.613 3001000 3001000 334227.41 143799.62 1.371895 300.00891 7972.2548 2937.1542 0 0 274835.17 -67968.926 -383.45046 -379069.64 -161293.98 11571.848 ERROR on proc 0: Angle atoms 4572 4570 4571 missing on proc 0 at step 3001088 (../ntopo_angle_all.cpp:64) Last command: run 150000