# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8553245961666107*${_u_distance} variable latticeconst_converted equal 2.8553245961666107*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85532459616661 Lattice spacing in x,y,z = 2.85532 2.85532 2.85532 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000315905 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style hybrid/overlay eam/alloy eam/fs pair_coeff * * eam/alloy ./SM_699257350704_000-files/b'FeCrW_d.eam.alloy' Fe pair_coeff * * eam/fs ./SM_699257350704_000-files/b'FeCrW_s.eam.fs' Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23279.1146518723 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1146518723/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1146518723/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1146518723/(1*1*${_u_distance}) variable V0_metal equal 23279.1146518723/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23279.1146518723*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23279.1146518723 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8179.4585 -8179.4585 -8244.8702 -8244.8702 253.15 253.15 23279.115 23279.115 3001.333 3001.333 1000 -8110.6183 -8110.6183 -8170.9242 -8170.9242 233.39006 233.39006 23361.168 23361.168 -1161.2538 -1161.2538 Loop time of 28.6952 on 1 procs for 1000 steps with 2000 atoms Performance: 3.011 ns/day, 7.971 hours/ns, 34.849 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.232 | 28.232 | 28.232 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093984 | 0.093984 | 0.093984 | 0.0 | 0.33 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.23637 | 0.23637 | 0.23637 | 0.0 | 0.82 Other | | 0.1331 | | | 0.46 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: 136000 ave 136000 max 136000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136000 Ave neighs/atom = 68 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8110.6183 -8110.6183 -8170.9242 -8170.9242 233.39006 233.39006 23361.168 23361.168 -1161.2538 -1161.2538 2000 -8110.1556 -8110.1556 -8178.893 -8178.893 266.021 266.021 23315.253 23315.253 1481.6214 1481.6214 Loop time of 37.4315 on 1 procs for 1000 steps with 2000 atoms Performance: 2.308 ns/day, 10.398 hours/ns, 26.715 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.768 | 36.768 | 36.768 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18477 | 0.18477 | 0.18477 | 0.0 | 0.49 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.39364 | 0.39364 | 0.39364 | 0.0 | 1.05 Other | | 0.08504 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138693 ave 138693 max 138693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138693 Ave neighs/atom = 69.3465 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8110.1556 -8110.1556 -8178.893 -8178.893 266.021 266.021 23315.253 23315.253 1481.6214 1481.6214 3000 -8111.2536 -8111.2536 -8173.7556 -8173.7556 241.88937 241.88937 23390.584 23390.584 -3051.0765 -3051.0765 Loop time of 37.7783 on 1 procs for 1000 steps with 2000 atoms Performance: 2.287 ns/day, 10.494 hours/ns, 26.470 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.184 | 37.184 | 37.184 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15597 | 0.15597 | 0.15597 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30421 | 0.30421 | 0.30421 | 0.0 | 0.81 Other | | 0.1339 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138458 ave 138458 max 138458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138458 Ave neighs/atom = 69.229 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8111.2536 -8111.2536 -8173.7556 -8173.7556 241.88937 241.88937 23390.584 23390.584 -3051.0765 -3051.0765 4000 -8109.5666 -8109.5666 -8176.333 -8176.333 258.39291 258.39291 23357.412 23357.412 -1087.3165 -1087.3165 Loop time of 36.0172 on 1 procs for 1000 steps with 2000 atoms Performance: 2.399 ns/day, 10.005 hours/ns, 27.764 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.448 | 35.448 | 35.448 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18596 | 0.18596 | 0.18596 | 0.0 | 0.52 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.34024 | 0.34024 | 0.34024 | 0.0 | 0.94 Other | | 0.04338 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138037 ave 138037 max 138037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138037 Ave neighs/atom = 69.0185 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8109.5666 -8109.5666 -8176.333 -8176.333 258.39291 258.39291 23357.412 23357.412 -1087.3165 -1087.3165 5000 -8112.0711 -8112.0711 -8176.7815 -8176.7815 250.43586 250.43586 23327.155 23327.155 1179.8728 1179.8728 Loop time of 36.4441 on 1 procs for 1000 steps with 2000 atoms Performance: 2.371 ns/day, 10.123 hours/ns, 27.439 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.944 | 35.944 | 35.944 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15391 | 0.15391 | 0.15391 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33272 | 0.33272 | 0.33272 | 0.0 | 0.91 Other | | 0.01342 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138237 ave 138237 max 138237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138237 Ave neighs/atom = 69.1185 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.450082874811, Press = 169.087966926225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8112.0711 -8112.0711 -8176.7815 -8176.7815 250.43586 250.43586 23327.155 23327.155 1179.8728 1179.8728 6000 -8109.3933 -8109.3933 -8175.8547 -8175.8547 257.21258 257.21258 23358.098 23358.098 -975.39929 -975.39929 Loop time of 34.9037 on 1 procs for 1000 steps with 2000 atoms Performance: 2.475 ns/day, 9.695 hours/ns, 28.650 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.254 | 34.254 | 34.254 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24382 | 0.24382 | 0.24382 | 0.0 | 0.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.36287 | 0.36287 | 0.36287 | 0.0 | 1.04 Other | | 0.04282 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138221 ave 138221 max 138221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138221 Ave neighs/atom = 69.1105 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.423428709515, Press = 1.12634635888208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8109.3933 -8109.3933 -8175.8547 -8175.8547 257.21258 257.21258 23358.098 23358.098 -975.39929 -975.39929 7000 -8111.3069 -8111.3069 -8176.5917 -8176.5917 252.65879 252.65879 23341.103 23341.103 561.02327 561.02327 Loop time of 35.1489 on 1 procs for 1000 steps with 2000 atoms Performance: 2.458 ns/day, 9.764 hours/ns, 28.450 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.832 | 34.832 | 34.832 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062862 | 0.062862 | 0.062862 | 0.0 | 0.18 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21134 | 0.21134 | 0.21134 | 0.0 | 0.60 Other | | 0.04269 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138283 ave 138283 max 138283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138283 Ave neighs/atom = 69.1415 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.516606947883, Press = -22.6661663741556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8111.3069 -8111.3069 -8176.5917 -8176.5917 252.65879 252.65879 23341.103 23341.103 561.02327 561.02327 8000 -8111.016 -8111.016 -8175.1215 -8175.1215 248.09512 248.09512 23304.409 23304.409 2634.9802 2634.9802 Loop time of 34.7939 on 1 procs for 1000 steps with 2000 atoms Performance: 2.483 ns/day, 9.665 hours/ns, 28.741 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.385 | 34.385 | 34.385 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093649 | 0.093649 | 0.093649 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.3027 | 0.3027 | 0.3027 | 0.0 | 0.87 Other | | 0.01266 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138025 ave 138025 max 138025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138025 Ave neighs/atom = 69.0125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.910754965457, Press = 11.7111741176668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8111.016 -8111.016 -8175.1215 -8175.1215 248.09512 248.09512 23304.409 23304.409 2634.9802 2634.9802 9000 -8107.8236 -8107.8236 -8173.6107 -8173.6107 254.60261 254.60261 23389.608 23389.608 -2740.6988 -2740.6988 Loop time of 34.9273 on 1 procs for 1000 steps with 2000 atoms Performance: 2.474 ns/day, 9.702 hours/ns, 28.631 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.491 | 34.491 | 34.491 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15249 | 0.15249 | 0.15249 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24057 | 0.24057 | 0.24057 | 0.0 | 0.69 Other | | 0.0427 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138525 ave 138525 max 138525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138525 Ave neighs/atom = 69.2625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.29028181792, Press = -2.04485141994421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8107.8236 -8107.8236 -8173.6107 -8173.6107 254.60261 254.60261 23389.608 23389.608 -2740.6988 -2740.6988 10000 -8111.8592 -8111.8592 -8176.853 -8176.853 251.53285 251.53285 23351.945 23351.945 -737.3765 -737.3765 Loop time of 35.1572 on 1 procs for 1000 steps with 2000 atoms Performance: 2.458 ns/day, 9.766 hours/ns, 28.444 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.63 | 34.63 | 34.63 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15286 | 0.15286 | 0.15286 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.3012 | 0.3012 | 0.3012 | 0.0 | 0.86 Other | | 0.07263 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138189 ave 138189 max 138189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138189 Ave neighs/atom = 69.0945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.413651757236, Press = -11.0817748379598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8111.8592 -8111.8592 -8176.853 -8176.853 251.53285 251.53285 23351.945 23351.945 -737.3765 -737.3765 11000 -8112.2397 -8112.2397 -8175.9158 -8175.9158 246.4332 246.4332 23310.688 23310.688 2055.8201 2055.8201 Loop time of 34.9638 on 1 procs for 1000 steps with 2000 atoms Performance: 2.471 ns/day, 9.712 hours/ns, 28.601 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.195 | 34.195 | 34.195 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18353 | 0.18353 | 0.18353 | 0.0 | 0.52 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.57238 | 0.57238 | 0.57238 | 0.0 | 1.64 Other | | 0.01271 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138134 ave 138134 max 138134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138134 Ave neighs/atom = 69.067 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.19273366925, Press = 4.04863125957695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8112.2397 -8112.2397 -8175.9158 -8175.9158 246.4332 246.4332 23310.688 23310.688 2055.8201 2055.8201 12000 -8110.1703 -8110.1703 -8174.3858 -8174.3858 248.52059 248.52059 23375.318 23375.318 -2384.8699 -2384.8699 Loop time of 34.7868 on 1 procs for 1000 steps with 2000 atoms Performance: 2.484 ns/day, 9.663 hours/ns, 28.747 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.049 | 34.049 | 34.049 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21338 | 0.21338 | 0.21338 | 0.0 | 0.61 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.4815 | 0.4815 | 0.4815 | 0.0 | 1.38 Other | | 0.04258 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138437 ave 138437 max 138437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138437 Ave neighs/atom = 69.2185 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.360492616628, Press = 0.588569481857632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8110.1703 -8110.1703 -8174.3858 -8174.3858 248.52059 248.52059 23375.318 23375.318 -2384.8699 -2384.8699 13000 -8109.9004 -8109.9004 -8177.1144 -8177.1144 260.12502 260.12502 23342.737 23342.737 57.849209 57.849209 Loop time of 34.9926 on 1 procs for 1000 steps with 2000 atoms Performance: 2.469 ns/day, 9.720 hours/ns, 28.577 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.375 | 34.375 | 34.375 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06291 | 0.06291 | 0.06291 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.51187 | 0.51187 | 0.51187 | 0.0 | 1.46 Other | | 0.04276 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138182 ave 138182 max 138182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138182 Ave neighs/atom = 69.091 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.307805310164, Press = -4.14168014888626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8109.9004 -8109.9004 -8177.1144 -8177.1144 260.12502 260.12502 23342.737 23342.737 57.849209 57.849209 14000 -8110.1514 -8110.1514 -8177.1796 -8177.1796 259.4064 259.4064 23338.858 23338.858 149.78075 149.78075 Loop time of 35.1556 on 1 procs for 1000 steps with 2000 atoms Performance: 2.458 ns/day, 9.765 hours/ns, 28.445 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.58 | 34.58 | 34.58 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18259 | 0.18259 | 0.18259 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.33007 | 0.33007 | 0.33007 | 0.0 | 0.94 Other | | 0.06264 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138133 ave 138133 max 138133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138133 Ave neighs/atom = 69.0665 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.299677325079, Press = 2.2079508484753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8110.1514 -8110.1514 -8177.1796 -8177.1796 259.4064 259.4064 23338.858 23338.858 149.78075 149.78075 15000 -8108.54 -8108.54 -8174.5538 -8174.5538 255.48037 255.48037 23382.363 23382.363 -2110.8151 -2110.8151 Loop time of 34.7335 on 1 procs for 1000 steps with 2000 atoms Performance: 2.488 ns/day, 9.648 hours/ns, 28.791 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.2 | 34.2 | 34.2 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05314 | 0.05314 | 0.05314 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43739 | 0.43739 | 0.43739 | 0.0 | 1.26 Other | | 0.04262 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138291 ave 138291 max 138291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138291 Ave neighs/atom = 69.1455 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.179182616547, Press = -3.44191038740864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8108.54 -8108.54 -8174.5538 -8174.5538 255.48037 255.48037 23382.363 23382.363 -2110.8151 -2110.8151 16000 -8108.4445 -8108.4445 -8175.1035 -8175.1035 257.97725 257.97725 23324.201 23324.201 1502.5463 1502.5463 Loop time of 35.2191 on 1 procs for 1000 steps with 2000 atoms Performance: 2.453 ns/day, 9.783 hours/ns, 28.394 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.578 | 34.578 | 34.578 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08282 | 0.08282 | 0.08282 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.54586 | 0.54586 | 0.54586 | 0.0 | 1.55 Other | | 0.01284 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138106 ave 138106 max 138106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138106 Ave neighs/atom = 69.053 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.207162501678, Press = -0.414775250414651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8108.4445 -8108.4445 -8175.1035 -8175.1035 257.97725 257.97725 23324.201 23324.201 1502.5463 1502.5463 17000 -8111.2235 -8111.2235 -8176.1746 -8176.1746 251.36762 251.36762 23368.237 23368.237 -1602.0871 -1602.0871 Loop time of 35.2007 on 1 procs for 1000 steps with 2000 atoms Performance: 2.454 ns/day, 9.778 hours/ns, 28.409 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.823 | 34.823 | 34.823 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09171 | 0.09171 | 0.09171 | 0.0 | 0.26 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24249 | 0.24249 | 0.24249 | 0.0 | 0.69 Other | | 0.04373 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138380 ave 138380 max 138380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138380 Ave neighs/atom = 69.19 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.257562654288, Press = -2.41164356540327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8111.2235 -8111.2235 -8176.1746 -8176.1746 251.36762 251.36762 23368.237 23368.237 -1602.0871 -1602.0871 18000 -8110.0176 -8110.0176 -8176.4432 -8176.4432 257.07375 257.07375 23286.576 23286.576 3929.7083 3929.7083 Loop time of 34.6739 on 1 procs for 1000 steps with 2000 atoms Performance: 2.492 ns/day, 9.632 hours/ns, 28.840 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.204 | 34.204 | 34.204 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12272 | 0.12272 | 0.12272 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.33476 | 0.33476 | 0.33476 | 0.0 | 0.97 Other | | 0.01261 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138175 ave 138175 max 138175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138175 Ave neighs/atom = 69.0875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.445525105083, Press = 0.467426399439927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8110.0176 -8110.0176 -8176.4432 -8176.4432 257.07375 257.07375 23286.576 23286.576 3929.7083 3929.7083 19000 -8107.8861 -8107.8861 -8174.9478 -8174.9478 259.53567 259.53567 23374.125 23374.125 -1849.3444 -1849.3444 Loop time of 34.4548 on 1 procs for 1000 steps with 2000 atoms Performance: 2.508 ns/day, 9.571 hours/ns, 29.024 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.75 | 33.75 | 33.75 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12241 | 0.12241 | 0.12241 | 0.0 | 0.36 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.57023 | 0.57023 | 0.57023 | 0.0 | 1.66 Other | | 0.01247 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138584 ave 138584 max 138584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138584 Ave neighs/atom = 69.292 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.488833813144, Press = 3.07110917330564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8107.8861 -8107.8861 -8174.9478 -8174.9478 259.53567 259.53567 23374.125 23374.125 -1849.3444 -1849.3444 20000 -8110.9082 -8110.9082 -8177.6193 -8177.6193 258.17872 258.17872 23346.724 23346.724 -362.29643 -362.29643 Loop time of 34.5823 on 1 procs for 1000 steps with 2000 atoms Performance: 2.498 ns/day, 9.606 hours/ns, 28.916 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.875 | 33.875 | 33.875 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18284 | 0.18284 | 0.18284 | 0.0 | 0.53 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.51186 | 0.51186 | 0.51186 | 0.0 | 1.48 Other | | 0.01238 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138123 ave 138123 max 138123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138123 Ave neighs/atom = 69.0615 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.626907006579, Press = -4.31114032110642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8110.9082 -8110.9082 -8177.6193 -8177.6193 258.17872 258.17872 23346.724 23346.724 -362.29643 -362.29643 21000 -8108.6872 -8108.6872 -8174.8795 -8174.8795 256.17104 256.17104 23329.714 23329.714 865.01809 865.01809 Loop time of 34.2258 on 1 procs for 1000 steps with 2000 atoms Performance: 2.524 ns/day, 9.507 hours/ns, 29.218 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.792 | 33.792 | 33.792 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1824 | 0.1824 | 0.1824 | 0.0 | 0.53 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23953 | 0.23953 | 0.23953 | 0.0 | 0.70 Other | | 0.01229 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138205 ave 138205 max 138205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138205 Ave neighs/atom = 69.1025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.66632359196, Press = 0.454129885977388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8108.6872 -8108.6872 -8174.8795 -8174.8795 256.17104 256.17104 23329.714 23329.714 865.01809 865.01809 22000 -8113.0267 -8113.0267 -8178.1091 -8178.1091 251.87562 251.87562 23359.186 23359.186 -1269.9883 -1269.9883 Loop time of 34.7564 on 1 procs for 1000 steps with 2000 atoms Performance: 2.486 ns/day, 9.655 hours/ns, 28.772 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.19 | 34.19 | 34.19 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062792 | 0.062792 | 0.062792 | 0.0 | 0.18 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.40099 | 0.40099 | 0.40099 | 0.0 | 1.15 Other | | 0.1026 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138386 ave 138386 max 138386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138386 Ave neighs/atom = 69.193 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.513154255409, Press = 0.620409000641027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8113.0267 -8113.0267 -8178.1091 -8178.1091 251.87562 251.87562 23359.186 23359.186 -1269.9883 -1269.9883 23000 -8110.8372 -8110.8372 -8176.1319 -8176.1319 252.69742 252.69742 23334.641 23334.641 831.86662 831.86662 Loop time of 34.3156 on 1 procs for 1000 steps with 2000 atoms Performance: 2.518 ns/day, 9.532 hours/ns, 29.141 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.699 | 33.699 | 33.699 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18246 | 0.18246 | 0.18246 | 0.0 | 0.53 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.39122 | 0.39122 | 0.39122 | 0.0 | 1.14 Other | | 0.04259 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138089 ave 138089 max 138089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138089 Ave neighs/atom = 69.0445 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.462436889884, Press = -4.14654268785624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8110.8372 -8110.8372 -8176.1319 -8176.1319 252.69742 252.69742 23334.641 23334.641 831.86662 831.86662 24000 -8107.5139 -8107.5139 -8174.6883 -8174.6883 259.97155 259.97155 23307.432 23307.432 2950.0463 2950.0463 Loop time of 34.2618 on 1 procs for 1000 steps with 2000 atoms Performance: 2.522 ns/day, 9.517 hours/ns, 29.187 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.886 | 33.886 | 33.886 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12221 | 0.12221 | 0.12221 | 0.0 | 0.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24103 | 0.24103 | 0.24103 | 0.0 | 0.70 Other | | 0.01236 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138120 ave 138120 max 138120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138120 Ave neighs/atom = 69.06 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.440541535371, Press = 3.85444930920849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8107.5139 -8107.5139 -8174.6883 -8174.6883 259.97155 259.97155 23307.432 23307.432 2950.0463 2950.0463 25000 -8111.7486 -8111.7486 -8175.7889 -8175.7889 247.8427 247.8427 23371.831 23371.831 -1994.0699 -1994.0699 Loop time of 33.7202 on 1 procs for 1000 steps with 2000 atoms Performance: 2.562 ns/day, 9.367 hours/ns, 29.656 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.084 | 33.084 | 33.084 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18258 | 0.18258 | 0.18258 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.41076 | 0.41076 | 0.41076 | 0.0 | 1.22 Other | | 0.0425 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138501 ave 138501 max 138501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138501 Ave neighs/atom = 69.2505 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.485842445917, Press = 0.00188160090107854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8111.7486 -8111.7486 -8175.7889 -8175.7889 247.8427 247.8427 23371.831 23371.831 -1994.0699 -1994.0699 26000 -8108.2069 -8108.2069 -8176.0186 -8176.0186 262.43816 262.43816 23347.356 23347.356 -413.60071 -413.60071 Loop time of 33.9825 on 1 procs for 1000 steps with 2000 atoms Performance: 2.542 ns/day, 9.440 hours/ns, 29.427 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.387 | 33.387 | 33.387 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13259 | 0.13259 | 0.13259 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.42069 | 0.42069 | 0.42069 | 0.0 | 1.24 Other | | 0.04236 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138051 ave 138051 max 138051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138051 Ave neighs/atom = 69.0255 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.58850430131, Press = -2.72873519345229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8108.2069 -8108.2069 -8176.0186 -8176.0186 262.43816 262.43816 23347.356 23347.356 -413.60071 -413.60071 27000 -8112.5211 -8112.5211 -8176.1114 -8176.1114 246.10138 246.10138 23324.925 23324.925 1229.9777 1229.9777 Loop time of 33.3986 on 1 procs for 1000 steps with 2000 atoms Performance: 2.587 ns/day, 9.277 hours/ns, 29.941 timesteps/s 26.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.823 | 32.823 | 32.823 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15241 | 0.15241 | 0.15241 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.38067 | 0.38067 | 0.38067 | 0.0 | 1.14 Other | | 0.04261 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138203 ave 138203 max 138203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138203 Ave neighs/atom = 69.1015 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.589318922947, Press = 1.20659631792254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8112.5211 -8112.5211 -8176.1114 -8176.1114 246.10138 246.10138 23324.925 23324.925 1229.9777 1229.9777 28000 -8109.8058 -8109.8058 -8174.9398 -8174.9398 252.07527 252.07527 23358.606 23358.606 -1041.2913 -1041.2913 Loop time of 32.793 on 1 procs for 1000 steps with 2000 atoms Performance: 2.635 ns/day, 9.109 hours/ns, 30.494 timesteps/s 26.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.407 | 32.407 | 32.407 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14223 | 0.14223 | 0.14223 | 0.0 | 0.43 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.23164 | 0.23164 | 0.23164 | 0.0 | 0.71 Other | | 0.01238 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138308 ave 138308 max 138308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138308 Ave neighs/atom = 69.154 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.516347365741, Press = 0.0199590724160649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8109.8058 -8109.8058 -8174.9398 -8174.9398 252.07527 252.07527 23358.606 23358.606 -1041.2913 -1041.2913 29000 -8109.5773 -8109.5773 -8174.7726 -8174.7726 252.3126 252.3126 23370.788 23370.788 -1847.8435 -1847.8435 Loop time of 31.9358 on 1 procs for 1000 steps with 2000 atoms Performance: 2.705 ns/day, 8.871 hours/ns, 31.313 timesteps/s 26.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.47 | 31.47 | 31.47 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072118 | 0.072118 | 0.072118 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.331 | 0.331 | 0.331 | 0.0 | 1.04 Other | | 0.06251 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138194 ave 138194 max 138194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138194 Ave neighs/atom = 69.097 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.485565123445, Press = -1.00596731977486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8109.5773 -8109.5773 -8174.7726 -8174.7726 252.3126 252.3126 23370.788 23370.788 -1847.8435 -1847.8435 30000 -8110.4998 -8110.4998 -8175.3926 -8175.3926 251.14191 251.14191 23313.605 23313.605 2024.0157 2024.0157 Loop time of 30.0417 on 1 procs for 1000 steps with 2000 atoms Performance: 2.876 ns/day, 8.345 hours/ns, 33.287 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.522 | 29.522 | 29.522 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14 | 0.14 | 0.14 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.36675 | 0.36675 | 0.36675 | 0.0 | 1.22 Other | | 0.01253 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138149 ave 138149 max 138149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138149 Ave neighs/atom = 69.0745 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.47367378868, Press = -1.10148212410563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8110.4998 -8110.4998 -8175.3926 -8175.3926 251.14191 251.14191 23313.605 23313.605 2024.0157 2024.0157 31000 -8108.6255 -8108.6255 -8175.3579 -8175.3579 258.26129 258.26129 23305.718 23305.718 2778.7877 2778.7877 Loop time of 32.8204 on 1 procs for 1000 steps with 2000 atoms Performance: 2.633 ns/day, 9.117 hours/ns, 30.469 timesteps/s 26.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.165 | 32.165 | 32.165 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11255 | 0.11255 | 0.11255 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.5007 | 0.5007 | 0.5007 | 0.0 | 1.53 Other | | 0.04257 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138387 ave 138387 max 138387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138387 Ave neighs/atom = 69.1935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.540362517184, Press = 1.55307646995995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8108.6255 -8108.6255 -8175.3579 -8175.3579 258.26129 258.26129 23305.718 23305.718 2778.7877 2778.7877 32000 -8113.2908 -8113.2908 -8177.0308 -8177.0308 246.68053 246.68053 23371.788 23371.788 -2337.7022 -2337.7022 Loop time of 31.7461 on 1 procs for 1000 steps with 2000 atoms Performance: 2.722 ns/day, 8.818 hours/ns, 31.500 timesteps/s 27.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.18 | 31.18 | 31.18 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21245 | 0.21245 | 0.21245 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29067 | 0.29067 | 0.29067 | 0.0 | 0.92 Other | | 0.0627 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5468 ave 5468 max 5468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138511 ave 138511 max 138511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138511 Ave neighs/atom = 69.2555 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.518064343956, Press = 0.747928676153283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8113.2908 -8113.2908 -8177.0308 -8177.0308 246.68053 246.68053 23371.788 23371.788 -2337.7022 -2337.7022 33000 -8109.6078 -8109.6078 -8174.6277 -8174.6277 251.63368 251.63368 23341.59 23341.59 122.05631 122.05631 Loop time of 32.2198 on 1 procs for 1000 steps with 2000 atoms Performance: 2.682 ns/day, 8.950 hours/ns, 31.037 timesteps/s 27.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.652 | 31.652 | 31.652 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092736 | 0.092736 | 0.092736 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.462 | 0.462 | 0.462 | 0.0 | 1.43 Other | | 0.01278 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138052 ave 138052 max 138052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138052 Ave neighs/atom = 69.026 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.435621827603, Press = -2.30621533432602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8109.6078 -8109.6078 -8174.6277 -8174.6277 251.63368 251.63368 23341.59 23341.59 122.05631 122.05631 34000 -8114.2759 -8114.2759 -8176.5329 -8176.5329 240.94112 240.94112 23313.952 23313.952 1724.6452 1724.6452 Loop time of 31.4902 on 1 procs for 1000 steps with 2000 atoms Performance: 2.744 ns/day, 8.747 hours/ns, 31.756 timesteps/s 27.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.944 | 30.944 | 30.944 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12238 | 0.12238 | 0.12238 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.39113 | 0.39113 | 0.39113 | 0.0 | 1.24 Other | | 0.03246 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138300 ave 138300 max 138300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138300 Ave neighs/atom = 69.15 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.359472613948, Press = 0.245645508468414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8114.2759 -8114.2759 -8176.5329 -8176.5329 240.94112 240.94112 23313.952 23313.952 1724.6452 1724.6452 35000 -8110.0927 -8110.0927 -8176.1173 -8176.1173 255.52237 255.52237 23369.947 23369.947 -1802.7819 -1802.7819 Loop time of 32.3791 on 1 procs for 1000 steps with 2000 atoms Performance: 2.668 ns/day, 8.994 hours/ns, 30.884 timesteps/s 26.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.823 | 31.823 | 31.823 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15246 | 0.15246 | 0.15246 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36162 | 0.36162 | 0.36162 | 0.0 | 1.12 Other | | 0.04239 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138466 ave 138466 max 138466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138466 Ave neighs/atom = 69.233 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.331892035803, Press = 1.35613643290097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8110.0927 -8110.0927 -8176.1173 -8176.1173 255.52237 255.52237 23369.947 23369.947 -1802.7819 -1802.7819 36000 -8106.8708 -8106.8708 -8172.9598 -8172.9598 255.77131 255.77131 23347.184 23347.184 -254.40907 -254.40907 Loop time of 31.5384 on 1 procs for 1000 steps with 2000 atoms Performance: 2.740 ns/day, 8.761 hours/ns, 31.707 timesteps/s 27.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.123 | 31.123 | 31.123 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072109 | 0.072109 | 0.072109 | 0.0 | 0.23 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.28056 | 0.28056 | 0.28056 | 0.0 | 0.89 Other | | 0.06231 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138037 ave 138037 max 138037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138037 Ave neighs/atom = 69.0185 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.341635092996, Press = -2.31130241555633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8106.8708 -8106.8708 -8172.9598 -8172.9598 255.77131 255.77131 23347.184 23347.184 -254.40907 -254.40907 37000 -8111.2192 -8111.2192 -8177.2661 -8177.2661 255.60815 255.60815 23319.377 23319.377 1512.5854 1512.5854 Loop time of 31.7103 on 1 procs for 1000 steps with 2000 atoms Performance: 2.725 ns/day, 8.808 hours/ns, 31.536 timesteps/s 27.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.235 | 31.235 | 31.235 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16275 | 0.16275 | 0.16275 | 0.0 | 0.51 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.25002 | 0.25002 | 0.25002 | 0.0 | 0.79 Other | | 0.0627 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138551 ave 138551 max 138551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138551 Ave neighs/atom = 69.2755 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.37840969462, Press = 0.197043715920993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8111.2192 -8111.2192 -8177.2661 -8177.2661 255.60815 255.60815 23319.377 23319.377 1512.5854 1512.5854 38000 -8108.4521 -8108.4521 -8174.1003 -8174.1003 254.06524 254.06524 23342.291 23342.291 356.83963 356.83963 Loop time of 32.5973 on 1 procs for 1000 steps with 2000 atoms Performance: 2.651 ns/day, 9.055 hours/ns, 30.677 timesteps/s 26.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.911 | 31.911 | 31.911 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13251 | 0.13251 | 0.13251 | 0.0 | 0.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.51141 | 0.51141 | 0.51141 | 0.0 | 1.57 Other | | 0.04254 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138337 ave 138337 max 138337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138337 Ave neighs/atom = 69.1685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.434113974028, Press = -0.0160627611751912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8108.4521 -8108.4521 -8174.1003 -8174.1003 254.06524 254.06524 23342.291 23342.291 356.83963 356.83963 39000 -8108.9795 -8108.9795 -8174.8987 -8174.8987 255.11411 255.11411 23343.673 23343.673 -315.59216 -315.59216 Loop time of 29.9961 on 1 procs for 1000 steps with 2000 atoms Performance: 2.880 ns/day, 8.332 hours/ns, 33.338 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.541 | 29.541 | 29.541 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16223 | 0.16223 | 0.16223 | 0.0 | 0.54 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.22038 | 0.22038 | 0.22038 | 0.0 | 0.73 Other | | 0.07245 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5468 ave 5468 max 5468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138364 ave 138364 max 138364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138364 Ave neighs/atom = 69.182 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.408965135228, Press = 0.401912670720952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8108.9795 -8108.9795 -8174.8987 -8174.8987 255.11411 255.11411 23343.673 23343.673 -315.59216 -315.59216 40000 -8110.0554 -8110.0554 -8176.2391 -8176.2391 256.1376 256.1376 23350.164 23350.164 -399.7287 -399.7287 Loop time of 29.5289 on 1 procs for 1000 steps with 2000 atoms Performance: 2.926 ns/day, 8.202 hours/ns, 33.865 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.912 | 28.912 | 28.912 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12225 | 0.12225 | 0.12225 | 0.0 | 0.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.46221 | 0.46221 | 0.46221 | 0.0 | 1.57 Other | | 0.03268 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138287 ave 138287 max 138287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138287 Ave neighs/atom = 69.1435 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.357728793169, Press = -0.265004726358682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8110.0554 -8110.0554 -8176.2391 -8176.2391 256.1376 256.1376 23350.164 23350.164 -399.7287 -399.7287 41000 -8107.867 -8107.867 -8176.2794 -8176.2794 264.76318 264.76318 23353.25 23353.25 -618.69842 -618.69842 Loop time of 30.0328 on 1 procs for 1000 steps with 2000 atoms Performance: 2.877 ns/day, 8.342 hours/ns, 33.297 timesteps/s 28.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.676 | 29.676 | 29.676 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09362 | 0.09362 | 0.09362 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22038 | 0.22038 | 0.22038 | 0.0 | 0.73 Other | | 0.04226 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138142 ave 138142 max 138142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138142 Ave neighs/atom = 69.071 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.334275255108, Press = -0.386974176956568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8107.867 -8107.867 -8176.2794 -8176.2794 264.76318 264.76318 23353.25 23353.25 -618.69842 -618.69842 42000 -8110.3825 -8110.3825 -8175.684 -8175.684 252.72352 252.72352 23333.953 23333.953 572.46295 572.46295 Loop time of 29.9391 on 1 procs for 1000 steps with 2000 atoms Performance: 2.886 ns/day, 8.316 hours/ns, 33.401 timesteps/s 28.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.434 | 29.434 | 29.434 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072317 | 0.072317 | 0.072317 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35059 | 0.35059 | 0.35059 | 0.0 | 1.17 Other | | 0.08254 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138276 ave 138276 max 138276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138276 Ave neighs/atom = 69.138 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.392433952691, Press = -0.105432602710401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8110.3825 -8110.3825 -8175.684 -8175.684 252.72352 252.72352 23333.953 23333.953 572.46295 572.46295 43000 -8109.6074 -8109.6074 -8175.7103 -8175.7103 255.82524 255.82524 23362.927 23362.927 -1475.3872 -1475.3872 Loop time of 28.854 on 1 procs for 1000 steps with 2000 atoms Performance: 2.994 ns/day, 8.015 hours/ns, 34.657 timesteps/s 29.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.447 | 28.447 | 28.447 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072845 | 0.072845 | 0.072845 | 0.0 | 0.25 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.32124 | 0.32124 | 0.32124 | 0.0 | 1.11 Other | | 0.01256 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138245 ave 138245 max 138245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138245 Ave neighs/atom = 69.1225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.393710707476, Press = -0.224356599634232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8109.6074 -8109.6074 -8175.7103 -8175.7103 255.82524 255.82524 23362.927 23362.927 -1475.3872 -1475.3872 44000 -8112.2051 -8112.2051 -8178.0208 -8178.0208 254.71337 254.71337 23312.662 23312.662 1891.2894 1891.2894 Loop time of 29.7153 on 1 procs for 1000 steps with 2000 atoms Performance: 2.908 ns/day, 8.254 hours/ns, 33.653 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.21 | 29.21 | 29.21 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15826 | 0.15826 | 0.15826 | 0.0 | 0.53 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.30431 | 0.30431 | 0.30431 | 0.0 | 1.02 Other | | 0.04266 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138224 ave 138224 max 138224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138224 Ave neighs/atom = 69.112 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.435649700061, Press = -1.95265910095715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8112.2051 -8112.2051 -8178.0208 -8178.0208 254.71337 254.71337 23312.662 23312.662 1891.2894 1891.2894 45000 -8109.8984 -8109.8984 -8175.6377 -8175.6377 254.41782 254.41782 23335.692 23335.692 568.63109 568.63109 Loop time of 29.3151 on 1 procs for 1000 steps with 2000 atoms Performance: 2.947 ns/day, 8.143 hours/ns, 34.112 timesteps/s 29.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.879 | 28.879 | 28.879 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16247 | 0.16247 | 0.16247 | 0.0 | 0.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24141 | 0.24141 | 0.24141 | 0.0 | 0.82 Other | | 0.03246 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138311 ave 138311 max 138311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138311 Ave neighs/atom = 69.1555 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.436635295946, Press = 1.85691565151454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8109.8984 -8109.8984 -8175.6377 -8175.6377 254.41782 254.41782 23335.692 23335.692 568.63109 568.63109 46000 -8112.3736 -8112.3736 -8177.074 -8177.074 250.39738 250.39738 23369.365 23369.365 -1743.5474 -1743.5474 Loop time of 28.5211 on 1 procs for 1000 steps with 2000 atoms Performance: 3.029 ns/day, 7.923 hours/ns, 35.062 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.126 | 28.126 | 28.126 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11228 | 0.11228 | 0.11228 | 0.0 | 0.39 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.27056 | 0.27056 | 0.27056 | 0.0 | 0.95 Other | | 0.01254 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138348 ave 138348 max 138348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138348 Ave neighs/atom = 69.174 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.378158719918, Press = -0.796129312220334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8112.3736 -8112.3736 -8177.074 -8177.074 250.39738 250.39738 23369.365 23369.365 -1743.5474 -1743.5474 47000 -8109.6503 -8109.6503 -8175.2767 -8175.2767 253.98111 253.98111 23315.22 23315.22 2221.6262 2221.6262 Loop time of 28.8578 on 1 procs for 1000 steps with 2000 atoms Performance: 2.994 ns/day, 8.016 hours/ns, 34.653 timesteps/s 29.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.402 | 28.402 | 28.402 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14244 | 0.14244 | 0.14244 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27068 | 0.27068 | 0.27068 | 0.0 | 0.94 Other | | 0.04245 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138025 ave 138025 max 138025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138025 Ave neighs/atom = 69.0125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.31990640983, Press = -0.943418020123063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8109.6503 -8109.6503 -8175.2767 -8175.2767 253.98111 253.98111 23315.22 23315.22 2221.6262 2221.6262 48000 -8112.1937 -8112.1937 -8177.696 -8177.696 253.50046 253.50046 23347.203 23347.203 -357.374 -357.374 Loop time of 28.5231 on 1 procs for 1000 steps with 2000 atoms Performance: 3.029 ns/day, 7.923 hours/ns, 35.059 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.012 | 28.012 | 28.012 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12269 | 0.12269 | 0.12269 | 0.0 | 0.43 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.306 | 0.306 | 0.306 | 0.0 | 1.07 Other | | 0.08269 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138415 ave 138415 max 138415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138415 Ave neighs/atom = 69.2075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.308157329165, Press = 0.886074223691005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8112.1937 -8112.1937 -8177.696 -8177.696 253.50046 253.50046 23347.203 23347.203 -357.374 -357.374 49000 -8111.3671 -8111.3671 -8175.2638 -8175.2638 247.28654 247.28654 23365.867 23365.867 -1340.9656 -1340.9656 Loop time of 27.7893 on 1 procs for 1000 steps with 2000 atoms Performance: 3.109 ns/day, 7.719 hours/ns, 35.985 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.253 | 27.253 | 27.253 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14259 | 0.14259 | 0.14259 | 0.0 | 0.51 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29112 | 0.29112 | 0.29112 | 0.0 | 1.05 Other | | 0.1029 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138214 ave 138214 max 138214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138214 Ave neighs/atom = 69.107 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.29539203949, Press = -1.33134868157312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8111.3671 -8111.3671 -8175.2638 -8175.2638 247.28654 247.28654 23365.867 23365.867 -1340.9656 -1340.9656 50000 -8111.3426 -8111.3426 -8176.22 -8176.22 251.08247 251.08247 23308.143 23308.143 2443.4349 2443.4349 Loop time of 28.9406 on 1 procs for 1000 steps with 2000 atoms Performance: 2.985 ns/day, 8.039 hours/ns, 34.554 timesteps/s 30.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.534 | 28.534 | 28.534 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072454 | 0.072454 | 0.072454 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32122 | 0.32122 | 0.32122 | 0.0 | 1.11 Other | | 0.01251 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138107 ave 138107 max 138107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138107 Ave neighs/atom = 69.0535 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 23343.3708938059 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0