#------------------------------------------------------------------------------- # 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 | 22.28 | 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 4000000 4000000 364985.4 143799.62 1.371895 212.68964 303.40686 389.1566 0 0 270730.76 -51596.828 -383.45046 -378989.71 -159163.22 8203.7971 4000100 4000100 333983.09 143799.62 1.371895 285.57618 7279.8808 2819.9388 0 0 273961.08 -66753.448 -383.45046 -379121.37 -161813.92 11015.154 4000200 4000200 333543.41 143799.62 1.371895 293.65867 7633.3493 3053.3407 0 0 274225.1 -67512.762 -383.45046 -379103.14 -161704.12 11326.909 4000300 4000300 334947.87 143799.62 1.371895 297.70272 7593.3001 2854.0889 0 0 274965.54 -67822.634 -383.45046 -379083.57 -161493.27 11482.895 4000400 4000400 334590.99 143799.62 1.371895 300.17344 7680.2871 3103.0593 0 0 274882.62 -67916.734 -383.45046 -379089.63 -161340.4 11578.195 4000500 4000500 335216.45 143799.62 1.371895 302.55423 7589.2692 2943.5924 0 0 274920.45 -67686.149 -383.45046 -379082.68 -161315.51 11670.025 4000600 4000600 334651.12 143799.62 1.371895 296.87741 7787.2733 2849.4063 0 0 274904.6 -67632.866 -383.45046 -379077.16 -161168.75 11451.061 ERROR: Lost atoms: original 13901 current 13898 (../thermo.cpp:436) Last command: run 150000