# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.150138273835182*${_u_distance} variable latticeconst_converted equal 3.150138273835182*1 lattice bcc ${latticeconst_converted} lattice bcc 3.15013827383518 Lattice spacing in x,y,z = 3.15014 3.15014 3.15014 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.5014 31.5014 31.5014) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.0203431 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Mo__MO_230319944007_000 pair_coeff * * Mo mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31259.9912470721 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31259.9912470721/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31259.9912470721/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31259.9912470721/(1*1*${_u_distance}) variable V0_metal equal 31259.9912470721/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31259.9912470721*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31259.9912470721 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13533.924 -13533.924 -13620.007 -13620.007 333.15 333.15 31259.991 31259.991 2941.3846 2941.3846 1000 -13447.297 -13447.297 -13532.181 -13532.181 328.50925 328.50925 31359.779 31359.779 2658.3788 2658.3788 Loop time of 13.6984 on 1 procs for 1000 steps with 2000 atoms Performance: 6.307 ns/day, 3.805 hours/ns, 73.001 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.389 | 13.389 | 13.389 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073085 | 0.073085 | 0.073085 | 0.0 | 0.53 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.20465 | 0.20465 | 0.20465 | 0.0 | 1.49 Other | | 0.03195 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13447.297 -13447.297 -13532.181 -13532.181 328.50925 328.50925 31359.779 31359.779 2658.3788 2658.3788 2000 -13445.007 -13445.007 -13529.699 -13529.699 327.76704 327.76704 31407.322 31407.322 -950.37678 -950.37678 Loop time of 14.4258 on 1 procs for 1000 steps with 2000 atoms Performance: 5.989 ns/day, 4.007 hours/ns, 69.320 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.046 | 14.046 | 14.046 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10253 | 0.10253 | 0.10253 | 0.0 | 0.71 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.26491 | 0.26491 | 0.26491 | 0.0 | 1.84 Other | | 0.01188 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278722 ave 278722 max 278722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278722 Ave neighs/atom = 139.361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13445.007 -13445.007 -13529.699 -13529.699 327.76704 327.76704 31407.322 31407.322 -950.37678 -950.37678 3000 -13448.73 -13448.73 -13538.889 -13538.889 348.92224 348.92224 31428.858 31428.858 -3484.4826 -3484.4826 Loop time of 14.6842 on 1 procs for 1000 steps with 2000 atoms Performance: 5.884 ns/day, 4.079 hours/ns, 68.101 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.264 | 14.264 | 14.264 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13287 | 0.13287 | 0.13287 | 0.0 | 0.90 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.21465 | 0.21465 | 0.21465 | 0.0 | 1.46 Other | | 0.0721 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278486 ave 278486 max 278486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278486 Ave neighs/atom = 139.243 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13448.73 -13448.73 -13538.889 -13538.889 348.92224 348.92224 31428.858 31428.858 -3484.4826 -3484.4826 4000 -13444.757 -13444.757 -13530.11 -13530.11 330.32281 330.32281 31420.587 31420.587 -2114.3356 -2114.3356 Loop time of 14.6188 on 1 procs for 1000 steps with 2000 atoms Performance: 5.910 ns/day, 4.061 hours/ns, 68.405 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.23 | 14.23 | 14.23 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11319 | 0.11319 | 0.11319 | 0.0 | 0.77 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.26356 | 0.26356 | 0.26356 | 0.0 | 1.80 Other | | 0.01224 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277838 ave 277838 max 277838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277838 Ave neighs/atom = 138.919 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13444.757 -13444.757 -13530.11 -13530.11 330.32281 330.32281 31420.587 31420.587 -2114.3356 -2114.3356 5000 -13448.053 -13448.053 -13534.694 -13534.694 335.31026 335.31026 31394.652 31394.652 -359.98239 -359.98239 Loop time of 15.0388 on 1 procs for 1000 steps with 2000 atoms Performance: 5.745 ns/day, 4.177 hours/ns, 66.495 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.647 | 14.647 | 14.647 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092976 | 0.092976 | 0.092976 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24604 | 0.24604 | 0.24604 | 0.0 | 1.64 Other | | 0.05316 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278182 ave 278182 max 278182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278182 Ave neighs/atom = 139.091 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 330.708478536662, Press = -81.0667468342387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13448.053 -13448.053 -13534.694 -13534.694 335.31026 335.31026 31394.652 31394.652 -359.98239 -359.98239 6000 -13445.431 -13445.431 -13533.93 -13533.93 342.50028 342.50028 31398.152 31398.152 -700.503 -700.503 Loop time of 14.1512 on 1 procs for 1000 steps with 2000 atoms Performance: 6.105 ns/day, 3.931 hours/ns, 70.665 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.914 | 13.914 | 13.914 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082948 | 0.082948 | 0.082948 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14246 | 0.14246 | 0.14246 | 0.0 | 1.01 Other | | 0.01183 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278054 ave 278054 max 278054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278054 Ave neighs/atom = 139.027 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.419325664481, Press = -6.29333349458909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13445.431 -13445.431 -13533.93 -13533.93 342.50028 342.50028 31398.152 31398.152 -700.503 -700.503 7000 -13447.443 -13447.443 -13531.872 -13531.872 326.74826 326.74826 31383.335 31383.335 493.00334 493.00334 Loop time of 14.5893 on 1 procs for 1000 steps with 2000 atoms Performance: 5.922 ns/day, 4.053 hours/ns, 68.543 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.197 | 14.197 | 14.197 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092769 | 0.092769 | 0.092769 | 0.0 | 0.64 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22756 | 0.22756 | 0.22756 | 0.0 | 1.56 Other | | 0.07199 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278320 ave 278320 max 278320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278320 Ave neighs/atom = 139.16 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.445008856072, Press = 16.730102012522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13447.443 -13447.443 -13531.872 -13531.872 326.74826 326.74826 31383.335 31383.335 493.00334 493.00334 8000 -13447.486 -13447.486 -13532.79 -13532.79 330.13495 330.13495 31388.562 31388.562 -69.551294 -69.551294 Loop time of 16.3319 on 1 procs for 1000 steps with 2000 atoms Performance: 5.290 ns/day, 4.537 hours/ns, 61.230 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.97 | 15.97 | 15.97 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12293 | 0.12293 | 0.12293 | 0.0 | 0.75 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18682 | 0.18682 | 0.18682 | 0.0 | 1.14 Other | | 0.05204 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278632 ave 278632 max 278632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278632 Ave neighs/atom = 139.316 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.438178698607, Press = 32.7189329628565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13447.486 -13447.486 -13532.79 -13532.79 330.13495 330.13495 31388.562 31388.562 -69.551294 -69.551294 9000 -13447.149 -13447.149 -13532.754 -13532.754 331.3031 331.3031 31417.295 31417.295 -2122.1352 -2122.1352 Loop time of 16.9227 on 1 procs for 1000 steps with 2000 atoms Performance: 5.106 ns/day, 4.701 hours/ns, 59.092 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.511 | 16.511 | 16.511 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17285 | 0.17285 | 0.17285 | 0.0 | 1.02 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20678 | 0.20678 | 0.20678 | 0.0 | 1.22 Other | | 0.0319 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278550 ave 278550 max 278550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278550 Ave neighs/atom = 139.275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.77665759938, Press = 14.3732101031346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13447.149 -13447.149 -13532.754 -13532.754 331.3031 331.3031 31417.295 31417.295 -2122.1352 -2122.1352 10000 -13446.55 -13446.55 -13532.407 -13532.407 332.27451 332.27451 31416.962 31416.962 -2034.7136 -2034.7136 Loop time of 17.017 on 1 procs for 1000 steps with 2000 atoms Performance: 5.077 ns/day, 4.727 hours/ns, 58.765 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.655 | 16.655 | 16.655 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1031 | 0.1031 | 0.1031 | 0.0 | 0.61 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.18723 | 0.18723 | 0.18723 | 0.0 | 1.10 Other | | 0.07204 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277968 ave 277968 max 277968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277968 Ave neighs/atom = 138.984 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.980312247875, Press = 6.93760719285558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13446.55 -13446.55 -13532.407 -13532.407 332.27451 332.27451 31416.962 31416.962 -2034.7136 -2034.7136 11000 -13447.772 -13447.772 -13529.869 -13529.869 317.72501 317.72501 31412.087 31412.087 -1623.5081 -1623.5081 Loop time of 16.8882 on 1 procs for 1000 steps with 2000 atoms Performance: 5.116 ns/day, 4.691 hours/ns, 59.213 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.497 | 16.497 | 16.497 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15299 | 0.15299 | 0.15299 | 0.0 | 0.91 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22655 | 0.22655 | 0.22655 | 0.0 | 1.34 Other | | 0.01191 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278056 ave 278056 max 278056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278056 Ave neighs/atom = 139.028 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.6366607378, Press = -2.62904296860938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13447.772 -13447.772 -13529.869 -13529.869 317.72501 317.72501 31412.087 31412.087 -1623.5081 -1623.5081 12000 -13448.198 -13448.198 -13530.956 -13530.956 320.28205 320.28205 31385.493 31385.493 655.04717 655.04717 Loop time of 16.7748 on 1 procs for 1000 steps with 2000 atoms Performance: 5.151 ns/day, 4.660 hours/ns, 59.613 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.334 | 16.334 | 16.334 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17292 | 0.17292 | 0.17292 | 0.0 | 1.03 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.25649 | 0.25649 | 0.25649 | 0.0 | 1.53 Other | | 0.01187 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278374 ave 278374 max 278374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278374 Ave neighs/atom = 139.187 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.841859715406, Press = -2.83521403501029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13448.198 -13448.198 -13530.956 -13530.956 320.28205 320.28205 31385.493 31385.493 655.04717 655.04717 13000 -13445.37 -13445.37 -13529.54 -13529.54 325.74695 325.74695 31383.073 31383.073 847.81867 847.81867 Loop time of 16.7852 on 1 procs for 1000 steps with 2000 atoms Performance: 5.147 ns/day, 4.663 hours/ns, 59.576 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.335 | 16.335 | 16.335 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072742 | 0.072742 | 0.072742 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32587 | 0.32587 | 0.32587 | 0.0 | 1.94 Other | | 0.05188 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278584 ave 278584 max 278584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278584 Ave neighs/atom = 139.292 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.316660702288, Press = -0.453219432185892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13445.37 -13445.37 -13529.54 -13529.54 325.74695 325.74695 31383.073 31383.073 847.81867 847.81867 14000 -13447.082 -13447.082 -13530.256 -13530.256 321.891 321.891 31398.201 31398.201 -534.20948 -534.20948 Loop time of 16.8008 on 1 procs for 1000 steps with 2000 atoms Performance: 5.143 ns/day, 4.667 hours/ns, 59.521 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.448 | 16.448 | 16.448 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11331 | 0.11331 | 0.11331 | 0.0 | 0.67 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20764 | 0.20764 | 0.20764 | 0.0 | 1.24 Other | | 0.03212 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278970 ave 278970 max 278970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278970 Ave neighs/atom = 139.485 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.491881156126, Press = 0.0629894867977824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13447.082 -13447.082 -13530.256 -13530.256 321.891 321.891 31398.201 31398.201 -534.20948 -534.20948 15000 -13439.905 -13439.905 -13529.825 -13529.825 348.0015 348.0015 31400.325 31400.325 -459.54145 -459.54145 Loop time of 16.7342 on 1 procs for 1000 steps with 2000 atoms Performance: 5.163 ns/day, 4.648 hours/ns, 59.758 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.402 | 16.402 | 16.402 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072958 | 0.072958 | 0.072958 | 0.0 | 0.44 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22693 | 0.22693 | 0.22693 | 0.0 | 1.36 Other | | 0.03222 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278668 ave 278668 max 278668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278668 Ave neighs/atom = 139.334 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.824020557194, Press = -1.47146009137502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13439.905 -13439.905 -13529.825 -13529.825 348.0015 348.0015 31400.325 31400.325 -459.54145 -459.54145 16000 -13446.748 -13446.748 -13532.958 -13532.958 333.64188 333.64188 31391.125 31391.125 -3.1792532 -3.1792532 Loop time of 14.555 on 1 procs for 1000 steps with 2000 atoms Performance: 5.936 ns/day, 4.043 hours/ns, 68.705 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.196 | 14.196 | 14.196 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090358 | 0.090358 | 0.090358 | 0.0 | 0.62 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23601 | 0.23601 | 0.23601 | 0.0 | 1.62 Other | | 0.03233 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278714 ave 278714 max 278714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278714 Ave neighs/atom = 139.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.97538902565, Press = -1.21853850941515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13446.748 -13446.748 -13532.958 -13532.958 333.64188 333.64188 31391.125 31391.125 -3.1792532 -3.1792532 17000 -13446.856 -13446.856 -13533.065 -13533.065 333.63761 333.63761 31350.911 31350.911 3124.3869 3124.3869 Loop time of 14.0384 on 1 procs for 1000 steps with 2000 atoms Performance: 6.155 ns/day, 3.900 hours/ns, 71.233 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.69 | 13.69 | 13.69 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05291 | 0.05291 | 0.05291 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26393 | 0.26393 | 0.26393 | 0.0 | 1.88 Other | | 0.03205 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278268 ave 278268 max 278268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278268 Ave neighs/atom = 139.134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.014592968097, Press = -0.981454486981525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13446.856 -13446.856 -13533.065 -13533.065 333.63761 333.63761 31350.911 31350.911 3124.3869 3124.3869 18000 -13445.825 -13445.825 -13534.19 -13534.19 341.98275 341.98275 31345.347 31345.347 3580.127 3580.127 Loop time of 14.2896 on 1 procs for 1000 steps with 2000 atoms Performance: 6.046 ns/day, 3.969 hours/ns, 69.981 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.899 | 13.899 | 13.899 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11239 | 0.11239 | 0.11239 | 0.0 | 0.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24668 | 0.24668 | 0.24668 | 0.0 | 1.73 Other | | 0.03193 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278888 ave 278888 max 278888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278888 Ave neighs/atom = 139.444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.81060999692, Press = 1.74728893443743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13445.825 -13445.825 -13534.19 -13534.19 341.98275 341.98275 31345.347 31345.347 3580.127 3580.127 19000 -13451.177 -13451.177 -13537.36 -13537.36 333.53516 333.53516 31364.054 31364.054 1795.7789 1795.7789 Loop time of 16.0969 on 1 procs for 1000 steps with 2000 atoms Performance: 5.367 ns/day, 4.471 hours/ns, 62.124 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.736 | 15.736 | 15.736 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092656 | 0.092656 | 0.092656 | 0.0 | 0.58 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25589 | 0.25589 | 0.25589 | 0.0 | 1.59 Other | | 0.01192 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278896 ave 278896 max 278896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278896 Ave neighs/atom = 139.448 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.811349208544, Press = 3.74269535493396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13451.177 -13451.177 -13537.36 -13537.36 333.53516 333.53516 31364.054 31364.054 1795.7789 1795.7789 20000 -13447.439 -13447.439 -13532.569 -13532.569 329.46187 329.46187 31396.774 31396.774 -508.10581 -508.10581 Loop time of 14.3362 on 1 procs for 1000 steps with 2000 atoms Performance: 6.027 ns/day, 3.982 hours/ns, 69.754 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.106 | 14.106 | 14.106 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032484 | 0.032484 | 0.032484 | 0.0 | 0.23 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16569 | 0.16569 | 0.16569 | 0.0 | 1.16 Other | | 0.03164 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278424 ave 278424 max 278424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278424 Ave neighs/atom = 139.212 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.703657197962, Press = 1.82246884195219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13447.439 -13447.439 -13532.569 -13532.569 329.46187 329.46187 31396.774 31396.774 -508.10581 -508.10581 21000 -13447.268 -13447.268 -13534.241 -13534.241 336.59439 336.59439 31402.769 31402.769 -1208.4391 -1208.4391 Loop time of 13.6355 on 1 procs for 1000 steps with 2000 atoms Performance: 6.336 ns/day, 3.788 hours/ns, 73.338 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.204 | 13.204 | 13.204 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072824 | 0.072824 | 0.072824 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32682 | 0.32682 | 0.32682 | 0.0 | 2.40 Other | | 0.03187 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278336 ave 278336 max 278336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278336 Ave neighs/atom = 139.168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.772925331481, Press = 0.376787128677739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13447.268 -13447.268 -13534.241 -13534.241 336.59439 336.59439 31402.769 31402.769 -1208.4391 -1208.4391 22000 -13447.336 -13447.336 -13533.16 -13533.16 332.15001 332.15001 31398.7 31398.7 -823.24234 -823.24234 Loop time of 14.3983 on 1 procs for 1000 steps with 2000 atoms Performance: 6.001 ns/day, 4.000 hours/ns, 69.453 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.077 | 14.077 | 14.077 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1127 | 0.1127 | 0.1127 | 0.0 | 0.78 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1764 | 0.1764 | 0.1764 | 0.0 | 1.23 Other | | 0.03196 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278362 ave 278362 max 278362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278362 Ave neighs/atom = 139.181 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.770007970737, Press = -0.602777396417413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13447.336 -13447.336 -13533.16 -13533.16 332.15001 332.15001 31398.7 31398.7 -823.24234 -823.24234 23000 -13445.661 -13445.661 -13532.555 -13532.555 336.28914 336.28914 31398.383 31398.383 -552.80159 -552.80159 Loop time of 13.9275 on 1 procs for 1000 steps with 2000 atoms Performance: 6.204 ns/day, 3.869 hours/ns, 71.800 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.596 | 13.596 | 13.596 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072548 | 0.072548 | 0.072548 | 0.0 | 0.52 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.22682 | 0.22682 | 0.22682 | 0.0 | 1.63 Other | | 0.03189 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278344 ave 278344 max 278344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278344 Ave neighs/atom = 139.172 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.703728894812, Press = -1.02511964783965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13445.661 -13445.661 -13532.555 -13532.555 336.28914 336.28914 31398.383 31398.383 -552.80159 -552.80159 24000 -13450.711 -13450.711 -13532.242 -13532.242 315.53535 315.53535 31371.171 31371.171 1460.6801 1460.6801 Loop time of 13.8712 on 1 procs for 1000 steps with 2000 atoms Performance: 6.229 ns/day, 3.853 hours/ns, 72.092 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.54 | 13.54 | 13.54 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1126 | 0.1126 | 0.1126 | 0.0 | 0.81 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16678 | 0.16678 | 0.16678 | 0.0 | 1.20 Other | | 0.05177 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278118 ave 278118 max 278118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278118 Ave neighs/atom = 139.059 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.628090604324, Press = -0.921087772545412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13450.711 -13450.711 -13532.242 -13532.242 315.53535 315.53535 31371.171 31371.171 1460.6801 1460.6801 25000 -13445.257 -13445.257 -13532.415 -13532.415 337.31158 337.31158 31348.053 31348.053 3613.475 3613.475 Loop time of 13.1889 on 1 procs for 1000 steps with 2000 atoms Performance: 6.551 ns/day, 3.664 hours/ns, 75.821 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.909 | 12.909 | 12.909 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072553 | 0.072553 | 0.072553 | 0.0 | 0.55 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19588 | 0.19588 | 0.19588 | 0.0 | 1.49 Other | | 0.01167 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278636 ave 278636 max 278636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278636 Ave neighs/atom = 139.318 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.491483073902, Press = 0.957202654648235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13445.257 -13445.257 -13532.415 -13532.415 337.31158 337.31158 31348.053 31348.053 3613.475 3613.475 26000 -13447.559 -13447.559 -13534.154 -13534.154 335.13505 335.13505 31363.922 31363.922 2206.1427 2206.1427 Loop time of 13.2243 on 1 procs for 1000 steps with 2000 atoms Performance: 6.533 ns/day, 3.673 hours/ns, 75.618 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.963 | 12.963 | 12.963 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072864 | 0.072864 | 0.072864 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13699 | 0.13699 | 0.13699 | 0.0 | 1.04 Other | | 0.05195 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279076 ave 279076 max 279076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279076 Ave neighs/atom = 139.538 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.51118780311, Press = 3.79933204688089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13447.559 -13447.559 -13534.154 -13534.154 335.13505 335.13505 31363.922 31363.922 2206.1427 2206.1427 27000 -13444.295 -13444.295 -13529.424 -13529.424 329.45973 329.45973 31398.856 31398.856 -443.23561 -443.23561 Loop time of 13.7244 on 1 procs for 1000 steps with 2000 atoms Performance: 6.295 ns/day, 3.812 hours/ns, 72.863 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.435 | 13.435 | 13.435 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082379 | 0.082379 | 0.082379 | 0.0 | 0.60 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19529 | 0.19529 | 0.19529 | 0.0 | 1.42 Other | | 0.01158 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278674 ave 278674 max 278674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278674 Ave neighs/atom = 139.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.712823693898, Press = 1.72405680182413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13444.295 -13444.295 -13529.424 -13529.424 329.45973 329.45973 31398.856 31398.856 -443.23561 -443.23561 28000 -13447.088 -13447.088 -13533.326 -13533.326 333.74863 333.74863 31402.138 31402.138 -946.8079 -946.8079 Loop time of 13.7956 on 1 procs for 1000 steps with 2000 atoms Performance: 6.263 ns/day, 3.832 hours/ns, 72.487 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.544 | 13.544 | 13.544 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052932 | 0.052932 | 0.052932 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18713 | 0.18713 | 0.18713 | 0.0 | 1.36 Other | | 0.01175 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278556 ave 278556 max 278556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278556 Ave neighs/atom = 139.278 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.779370316961, Press = 0.205615880097515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13447.088 -13447.088 -13533.326 -13533.326 333.74863 333.74863 31402.138 31402.138 -946.8079 -946.8079 29000 -13443.517 -13443.517 -13530.669 -13530.669 337.28448 337.28448 31409.793 31409.793 -1292.5904 -1292.5904 Loop time of 13.11 on 1 procs for 1000 steps with 2000 atoms Performance: 6.590 ns/day, 3.642 hours/ns, 76.278 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.769 | 12.769 | 12.769 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052299 | 0.052299 | 0.052299 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25653 | 0.25653 | 0.25653 | 0.0 | 1.96 Other | | 0.03185 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277970 ave 277970 max 277970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277970 Ave neighs/atom = 138.985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.974316724406, Press = -0.918849814416777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13443.517 -13443.517 -13530.669 -13530.669 337.28448 337.28448 31409.793 31409.793 -1292.5904 -1292.5904 30000 -13446.526 -13446.526 -13533.414 -13533.414 336.26372 336.26372 31399.774 31399.774 -635.88121 -635.88121 Loop time of 13.6528 on 1 procs for 1000 steps with 2000 atoms Performance: 6.328 ns/day, 3.792 hours/ns, 73.245 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.251 | 13.251 | 13.251 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11282 | 0.11282 | 0.11282 | 0.0 | 0.83 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27684 | 0.27684 | 0.27684 | 0.0 | 2.03 Other | | 0.01187 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278236 ave 278236 max 278236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278236 Ave neighs/atom = 139.118 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.005068554791, Press = -1.6301843612135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13446.526 -13446.526 -13533.414 -13533.414 336.26372 336.26372 31399.774 31399.774 -635.88121 -635.88121 31000 -13450.696 -13450.696 -13534.422 -13534.422 324.02564 324.02564 31378.911 31378.911 810.42872 810.42872 Loop time of 13.2868 on 1 procs for 1000 steps with 2000 atoms Performance: 6.503 ns/day, 3.691 hours/ns, 75.263 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.076 | 13.076 | 13.076 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032647 | 0.032647 | 0.032647 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1662 | 0.1662 | 0.1662 | 0.0 | 1.25 Other | | 0.01173 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278142 ave 278142 max 278142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278142 Ave neighs/atom = 139.071 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.973960818533, Press = -1.46971656423874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13450.696 -13450.696 -13534.422 -13534.422 324.02564 324.02564 31378.911 31378.911 810.42872 810.42872 32000 -13445.95 -13445.95 -13532.529 -13532.529 335.06804 335.06804 31349.228 31349.228 3539.9666 3539.9666 Loop time of 13.442 on 1 procs for 1000 steps with 2000 atoms Performance: 6.428 ns/day, 3.734 hours/ns, 74.394 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.222 | 13.222 | 13.222 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072317 | 0.072317 | 0.072317 | 0.0 | 0.54 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13626 | 0.13626 | 0.13626 | 0.0 | 1.01 Other | | 0.01179 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278500 ave 278500 max 278500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278500 Ave neighs/atom = 139.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.915637950042, Press = -0.571150430447604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13445.95 -13445.95 -13532.529 -13532.529 335.06804 335.06804 31349.228 31349.228 3539.9666 3539.9666 33000 -13448.52 -13448.52 -13531.492 -13531.492 321.10796 321.10796 31355.215 31355.215 2952.6167 2952.6167 Loop time of 13.0767 on 1 procs for 1000 steps with 2000 atoms Performance: 6.607 ns/day, 3.632 hours/ns, 76.472 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.714 | 12.714 | 12.714 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092809 | 0.092809 | 0.092809 | 0.0 | 0.71 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23743 | 0.23743 | 0.23743 | 0.0 | 1.82 Other | | 0.03201 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278902 ave 278902 max 278902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278902 Ave neighs/atom = 139.451 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.802322523186, Press = 1.8615245513288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13448.52 -13448.52 -13531.492 -13531.492 321.10796 321.10796 31355.215 31355.215 2952.6167 2952.6167 34000 -13445.264 -13445.264 -13532.468 -13532.468 337.4852 337.4852 31388.349 31388.349 331.11609 331.11609 Loop time of 12.882 on 1 procs for 1000 steps with 2000 atoms Performance: 6.707 ns/day, 3.578 hours/ns, 77.628 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.67 | 12.67 | 12.67 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072736 | 0.072736 | 0.072736 | 0.0 | 0.56 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12702 | 0.12702 | 0.12702 | 0.0 | 0.99 Other | | 0.01179 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278976 ave 278976 max 278976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278976 Ave neighs/atom = 139.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.820255159516, Press = 1.96140580135176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13445.264 -13445.264 -13532.468 -13532.468 337.4852 337.4852 31388.349 31388.349 331.11609 331.11609 35000 -13445.29 -13445.29 -13532.023 -13532.023 335.66724 335.66724 31408.966 31408.966 -1351.1739 -1351.1739 Loop time of 12.9651 on 1 procs for 1000 steps with 2000 atoms Performance: 6.664 ns/day, 3.601 hours/ns, 77.130 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.695 | 12.695 | 12.695 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072694 | 0.072694 | 0.072694 | 0.0 | 0.56 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16568 | 0.16568 | 0.16568 | 0.0 | 1.28 Other | | 0.03181 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278364 ave 278364 max 278364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278364 Ave neighs/atom = 139.182 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.827886810037, Press = 1.04438438690214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13445.29 -13445.29 -13532.023 -13532.023 335.66724 335.66724 31408.966 31408.966 -1351.1739 -1351.1739 36000 -13447.261 -13447.261 -13531.383 -13531.383 325.56192 325.56192 31406.167 31406.167 -1184.8614 -1184.8614 Loop time of 12.6531 on 1 procs for 1000 steps with 2000 atoms Performance: 6.828 ns/day, 3.515 hours/ns, 79.032 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.422 | 12.422 | 12.422 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072752 | 0.072752 | 0.072752 | 0.0 | 0.57 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.12628 | 0.12628 | 0.12628 | 0.0 | 1.00 Other | | 0.03174 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278112 ave 278112 max 278112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278112 Ave neighs/atom = 139.056 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.87580526238, Press = 0.234544499094288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13447.261 -13447.261 -13531.383 -13531.383 325.56192 325.56192 31406.167 31406.167 -1184.8614 -1184.8614 37000 -13448.698 -13448.698 -13533.606 -13533.606 328.59941 328.59941 31399.647 31399.647 -821.02242 -821.02242 Loop time of 12.0221 on 1 procs for 1000 steps with 2000 atoms Performance: 7.187 ns/day, 3.339 hours/ns, 83.180 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.751 | 11.751 | 11.751 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072647 | 0.072647 | 0.072647 | 0.0 | 0.60 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16673 | 0.16673 | 0.16673 | 0.0 | 1.39 Other | | 0.032 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278394 ave 278394 max 278394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278394 Ave neighs/atom = 139.197 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.85854998752, Press = -0.181343870255349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13448.698 -13448.698 -13533.606 -13533.606 328.59941 328.59941 31399.647 31399.647 -821.02242 -821.02242 38000 -13447.08 -13447.08 -13534.903 -13534.903 339.88141 339.88141 31392.324 31392.324 -131.04682 -131.04682 Loop time of 12.8172 on 1 procs for 1000 steps with 2000 atoms Performance: 6.741 ns/day, 3.560 hours/ns, 78.020 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.526 | 12.526 | 12.526 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092359 | 0.092359 | 0.092359 | 0.0 | 0.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1672 | 0.1672 | 0.1672 | 0.0 | 1.30 Other | | 0.03174 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278152 ave 278152 max 278152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278152 Ave neighs/atom = 139.076 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.860292203299, Press = -0.150235224156429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13447.08 -13447.08 -13534.903 -13534.903 339.88141 339.88141 31392.324 31392.324 -131.04682 -131.04682 39000 -13443.822 -13443.822 -13532.187 -13532.187 341.98204 341.98204 31393.103 31393.103 -33.822878 -33.822878 Loop time of 13.131 on 1 procs for 1000 steps with 2000 atoms Performance: 6.580 ns/day, 3.647 hours/ns, 76.156 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.784 | 12.784 | 12.784 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092581 | 0.092581 | 0.092581 | 0.0 | 0.71 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.18219 | 0.18219 | 0.18219 | 0.0 | 1.39 Other | | 0.072 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278104 ave 278104 max 278104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278104 Ave neighs/atom = 139.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.869280010972, Press = -0.521148250215361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13443.822 -13443.822 -13532.187 -13532.187 341.98204 341.98204 31393.103 31393.103 -33.822878 -33.822878 40000 -13446.936 -13446.936 -13535.78 -13535.78 343.83341 343.83341 31372.721 31372.721 1366.6398 1366.6398 Loop time of 12.7664 on 1 procs for 1000 steps with 2000 atoms Performance: 6.768 ns/day, 3.546 hours/ns, 78.330 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.478 | 12.478 | 12.478 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092417 | 0.092417 | 0.092417 | 0.0 | 0.72 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1841 | 0.1841 | 0.1841 | 0.0 | 1.44 Other | | 0.01162 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278364 ave 278364 max 278364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278364 Ave neighs/atom = 139.182 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.919243963261, Press = -0.883909953735511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13446.936 -13446.936 -13535.78 -13535.78 343.83341 343.83341 31372.721 31372.721 1366.6398 1366.6398 41000 -13446.406 -13446.406 -13534.637 -13534.637 341.46434 341.46434 31351.863 31351.863 3105.369 3105.369 Loop time of 12.4739 on 1 procs for 1000 steps with 2000 atoms Performance: 6.926 ns/day, 3.465 hours/ns, 80.168 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.133 | 12.133 | 12.133 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092438 | 0.092438 | 0.092438 | 0.0 | 0.74 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22637 | 0.22637 | 0.22637 | 0.0 | 1.81 Other | | 0.02175 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278230 ave 278230 max 278230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278230 Ave neighs/atom = 139.115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.969891634574, Press = 0.225455843185194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13446.406 -13446.406 -13534.637 -13534.637 341.46434 341.46434 31351.863 31351.863 3105.369 3105.369 42000 -13445.898 -13445.898 -13533.158 -13533.158 337.70328 337.70328 31370.252 31370.252 1839.4959 1839.4959 Loop time of 11.6515 on 1 procs for 1000 steps with 2000 atoms Performance: 7.415 ns/day, 3.237 hours/ns, 85.826 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.33 | 11.33 | 11.33 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082802 | 0.082802 | 0.082802 | 0.0 | 0.71 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22708 | 0.22708 | 0.22708 | 0.0 | 1.95 Other | | 0.01197 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278686 ave 278686 max 278686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278686 Ave neighs/atom = 139.343 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.060662860363, Press = 1.7418791390883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13445.898 -13445.898 -13533.158 -13533.158 337.70328 337.70328 31370.252 31370.252 1839.4959 1839.4959 43000 -13445.465 -13445.465 -13532.453 -13532.453 336.65354 336.65354 31391.525 31391.525 163.5881 163.5881 Loop time of 11.8386 on 1 procs for 1000 steps with 2000 atoms Performance: 7.298 ns/day, 3.288 hours/ns, 84.470 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.566 | 11.566 | 11.566 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082208 | 0.082208 | 0.082208 | 0.0 | 0.69 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17646 | 0.17646 | 0.17646 | 0.0 | 1.49 Other | | 0.01411 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278436 ave 278436 max 278436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278436 Ave neighs/atom = 139.218 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.097324719101, Press = 1.02749976780893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13445.465 -13445.465 -13532.453 -13532.453 336.65354 336.65354 31391.525 31391.525 163.5881 163.5881 44000 -13449.809 -13449.809 -13533.881 -13533.881 325.36535 325.36535 31405.265 31405.265 -1112.6992 -1112.6992 Loop time of 11.5574 on 1 procs for 1000 steps with 2000 atoms Performance: 7.476 ns/day, 3.210 hours/ns, 86.525 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.257 | 11.257 | 11.257 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12147 | 0.12147 | 0.12147 | 0.0 | 1.05 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14724 | 0.14724 | 0.14724 | 0.0 | 1.27 Other | | 0.03179 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278182 ave 278182 max 278182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278182 Ave neighs/atom = 139.091 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.089759534247, Press = 0.341549835312846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13449.809 -13449.809 -13533.881 -13533.881 325.36535 325.36535 31405.265 31405.265 -1112.6992 -1112.6992 45000 -13446.365 -13446.365 -13532.063 -13532.063 331.65913 331.65913 31406.345 31406.345 -1063.8069 -1063.8069 Loop time of 12.3359 on 1 procs for 1000 steps with 2000 atoms Performance: 7.004 ns/day, 3.427 hours/ns, 81.064 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.06 | 12.06 | 12.06 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10105 | 0.10105 | 0.10105 | 0.0 | 0.82 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12271 | 0.12271 | 0.12271 | 0.0 | 0.99 Other | | 0.05186 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277990 ave 277990 max 277990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277990 Ave neighs/atom = 138.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 31391.3174845403 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0