# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.56183634698391*${_u_distance} variable latticeconst_converted equal 3.56183634698391*1 lattice fcc ${latticeconst_converted} lattice fcc 3.56183634698391 Lattice spacing in x,y,z = 3.56184 3.56184 3.56184 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.6184 35.6184 35.6184) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00107503 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ni__MO_322509103239_004 pair_coeff * * Ni #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 45187.8714023765 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45187.8714023765/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45187.8714023765/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45187.8714023765/(1*1*${_u_distance}) variable V0_metal equal 45187.8714023765/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45187.8714023765*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45187.8714023765 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5097 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15618.305 -15618.305 -15759.499 -15759.499 273.15 273.15 45187.871 45187.871 3337.4428 3337.4428 1000 -15467.862 -15467.862 -15614.107 -15614.107 282.92184 282.92184 45561.447 45561.447 -1388.8592 -1388.8592 Loop time of 23.8696 on 1 procs for 1000 steps with 4000 atoms Performance: 3.620 ns/day, 6.630 hours/ns, 41.894 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.496 | 23.496 | 23.496 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072809 | 0.072809 | 0.072809 | 0.0 | 0.31 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.25933 | 0.25933 | 0.25933 | 0.0 | 1.09 Other | | 0.04192 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 896000 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15467.862 -15467.862 -15614.107 -15614.107 282.92184 282.92184 45561.447 45561.447 -1388.8592 -1388.8592 2000 -15478.254 -15478.254 -15613.38 -15613.38 261.41037 261.41037 45531.686 45531.686 -557.73911 -557.73911 Loop time of 25.1662 on 1 procs for 1000 steps with 4000 atoms Performance: 3.433 ns/day, 6.991 hours/ns, 39.736 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.654 | 24.654 | 24.654 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11395 | 0.11395 | 0.11395 | 0.0 | 0.45 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.37022 | 0.37022 | 0.37022 | 0.0 | 1.47 Other | | 0.02785 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892060 ave 892060 max 892060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892060 Ave neighs/atom = 223.015 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15478.254 -15478.254 -15613.38 -15613.38 261.41037 261.41037 45531.686 45531.686 -557.73911 -557.73911 3000 -15474.275 -15474.275 -15615.474 -15615.474 273.15864 273.15864 45495.236 45495.236 894.74738 894.74738 Loop time of 25.6212 on 1 procs for 1000 steps with 4000 atoms Performance: 3.372 ns/day, 7.117 hours/ns, 39.030 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.165 | 25.165 | 25.165 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10188 | 0.10188 | 0.10188 | 0.0 | 0.40 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.31303 | 0.31303 | 0.31303 | 0.0 | 1.22 Other | | 0.0412 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891768 ave 891768 max 891768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891768 Ave neighs/atom = 222.942 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15474.275 -15474.275 -15615.474 -15615.474 273.15864 273.15864 45495.236 45495.236 894.74738 894.74738 4000 -15474.956 -15474.956 -15613.573 -15613.573 268.16337 268.16337 45530.788 45530.788 -369.41782 -369.41782 Loop time of 25.4469 on 1 procs for 1000 steps with 4000 atoms Performance: 3.395 ns/day, 7.069 hours/ns, 39.298 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.928 | 24.928 | 24.928 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11462 | 0.11462 | 0.11462 | 0.0 | 0.45 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.35906 | 0.35906 | 0.35906 | 0.0 | 1.41 Other | | 0.04556 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892288 ave 892288 max 892288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892288 Ave neighs/atom = 223.072 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15474.956 -15474.956 -15613.573 -15613.573 268.16337 268.16337 45530.788 45530.788 -369.41782 -369.41782 5000 -15475.453 -15475.453 -15615.794 -15615.794 271.49755 271.49755 45536.903 45536.903 -650.90856 -650.90856 Loop time of 29.0506 on 1 procs for 1000 steps with 4000 atoms Performance: 2.974 ns/day, 8.070 hours/ns, 34.423 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.526 | 28.526 | 28.526 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11475 | 0.11475 | 0.11475 | 0.0 | 0.40 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.3562 | 0.3562 | 0.3562 | 0.0 | 1.23 Other | | 0.05388 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892246 ave 892246 max 892246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892246 Ave neighs/atom = 223.061 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.100648567401, Press = -240.598318783051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15475.453 -15475.453 -15615.794 -15615.794 271.49755 271.49755 45536.903 45536.903 -650.90856 -650.90856 6000 -15473.479 -15473.479 -15616.466 -15616.466 276.61778 276.61778 45459.708 45459.708 2293.3138 2293.3138 Loop time of 24.2828 on 1 procs for 1000 steps with 4000 atoms Performance: 3.558 ns/day, 6.745 hours/ns, 41.181 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.883 | 23.883 | 23.883 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08513 | 0.08513 | 0.08513 | 0.0 | 0.35 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.27476 | 0.27476 | 0.27476 | 0.0 | 1.13 Other | | 0.04003 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892452 ave 892452 max 892452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892452 Ave neighs/atom = 223.113 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.548315855881, Press = -5.80777825879911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15473.479 -15473.479 -15616.466 -15616.466 276.61778 276.61778 45459.708 45459.708 2293.3138 2293.3138 7000 -15476.913 -15476.913 -15617.109 -15617.109 271.21725 271.21725 45533.907 45533.907 -659.00976 -659.00976 Loop time of 26.0736 on 1 procs for 1000 steps with 4000 atoms Performance: 3.314 ns/day, 7.243 hours/ns, 38.353 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.63 | 25.63 | 25.63 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082048 | 0.082048 | 0.082048 | 0.0 | 0.31 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.29037 | 0.29037 | 0.29037 | 0.0 | 1.11 Other | | 0.07102 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892754 ave 892754 max 892754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892754 Ave neighs/atom = 223.189 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.138330321486, Press = 28.9841011227292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15476.913 -15476.913 -15617.109 -15617.109 271.21725 271.21725 45533.907 45533.907 -659.00976 -659.00976 8000 -15473.445 -15473.445 -15615.479 -15615.479 274.77432 274.77432 45551.909 45551.909 -1236.0376 -1236.0376 Loop time of 24.8901 on 1 procs for 1000 steps with 4000 atoms Performance: 3.471 ns/day, 6.914 hours/ns, 40.177 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.409 | 24.409 | 24.409 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08647 | 0.08647 | 0.08647 | 0.0 | 0.35 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.35355 | 0.35355 | 0.35355 | 0.0 | 1.42 Other | | 0.04116 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892570 ave 892570 max 892570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892570 Ave neighs/atom = 223.143 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.815727364348, Press = -8.40616265742082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15473.445 -15473.445 -15615.479 -15615.479 274.77432 274.77432 45551.909 45551.909 -1236.0376 -1236.0376 9000 -15478.66 -15478.66 -15618.682 -15618.682 270.88202 270.88202 45495.665 45495.665 701.69449 701.69449 Loop time of 34.3546 on 1 procs for 1000 steps with 4000 atoms Performance: 2.515 ns/day, 9.543 hours/ns, 29.108 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.685 | 33.685 | 33.685 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14093 | 0.14093 | 0.14093 | 0.0 | 0.41 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.43184 | 0.43184 | 0.43184 | 0.0 | 1.26 Other | | 0.09651 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892172 ave 892172 max 892172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892172 Ave neighs/atom = 223.043 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.494184779809, Press = -2.6054379818219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15478.66 -15478.66 -15618.682 -15618.682 270.88202 270.88202 45495.665 45495.665 701.69449 701.69449 10000 -15473.786 -15473.786 -15613.619 -15613.619 270.51782 270.51782 45518.848 45518.848 116.81888 116.81888 Loop time of 24.6189 on 1 procs for 1000 steps with 4000 atoms Performance: 3.510 ns/day, 6.839 hours/ns, 40.619 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.165 | 24.165 | 24.165 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10859 | 0.10859 | 0.10859 | 0.0 | 0.44 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.30398 | 0.30398 | 0.30398 | 0.0 | 1.23 Other | | 0.04157 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892642 ave 892642 max 892642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892642 Ave neighs/atom = 223.161 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.142894428977, Press = 4.39589422152917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15473.786 -15473.786 -15613.619 -15613.619 270.51782 270.51782 45518.848 45518.848 116.81888 116.81888 11000 -15478.177 -15478.177 -15616.815 -15616.815 268.20382 268.20382 45548.921 45548.921 -1224.7191 -1224.7191 Loop time of 34.9749 on 1 procs for 1000 steps with 4000 atoms Performance: 2.470 ns/day, 9.715 hours/ns, 28.592 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.426 | 34.426 | 34.426 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1306 | 0.1306 | 0.1306 | 0.0 | 0.37 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.39034 | 0.39034 | 0.39034 | 0.0 | 1.12 Other | | 0.02784 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892384 ave 892384 max 892384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892384 Ave neighs/atom = 223.096 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.217847320125, Press = -2.54148366017063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15478.177 -15478.177 -15616.815 -15616.815 268.20382 268.20382 45548.921 45548.921 -1224.7191 -1224.7191 12000 -15476.36 -15476.36 -15619.008 -15619.008 275.96247 275.96247 45480.906 45480.906 1408.0507 1408.0507 Loop time of 21.4826 on 1 procs for 1000 steps with 4000 atoms Performance: 4.022 ns/day, 5.967 hours/ns, 46.549 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.119 | 21.119 | 21.119 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072612 | 0.072612 | 0.072612 | 0.0 | 0.34 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.26283 | 0.26283 | 0.26283 | 0.0 | 1.22 Other | | 0.0278 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892230 ave 892230 max 892230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892230 Ave neighs/atom = 223.058 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.008796540924, Press = -4.82860738791945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15476.36 -15476.36 -15619.008 -15619.008 275.96247 275.96247 45480.906 45480.906 1408.0507 1408.0507 13000 -15475.607 -15475.607 -15615.634 -15615.634 270.89116 270.89116 45490.854 45490.854 1053.1864 1053.1864 Loop time of 21.8561 on 1 procs for 1000 steps with 4000 atoms Performance: 3.953 ns/day, 6.071 hours/ns, 45.754 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.465 | 21.465 | 21.465 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075501 | 0.075501 | 0.075501 | 0.0 | 0.35 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27434 | 0.27434 | 0.27434 | 0.0 | 1.26 Other | | 0.04082 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892920 ave 892920 max 892920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892920 Ave neighs/atom = 223.23 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.121098139406, Press = 8.16712944969868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15475.607 -15475.607 -15615.634 -15615.634 270.89116 270.89116 45490.854 45490.854 1053.1864 1053.1864 14000 -15477.429 -15477.429 -15617.639 -15617.639 271.24563 271.24563 45554.321 45554.321 -1481.5025 -1481.5025 Loop time of 24.606 on 1 procs for 1000 steps with 4000 atoms Performance: 3.511 ns/day, 6.835 hours/ns, 40.640 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.211 | 24.211 | 24.211 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073192 | 0.073192 | 0.073192 | 0.0 | 0.30 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.29403 | 0.29403 | 0.29403 | 0.0 | 1.19 Other | | 0.02822 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892538 ave 892538 max 892538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892538 Ave neighs/atom = 223.135 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.022306483403, Press = -0.420648232635296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15477.429 -15477.429 -15617.639 -15617.639 271.24563 271.24563 45554.321 45554.321 -1481.5025 -1481.5025 15000 -15475.354 -15475.354 -15616.393 -15616.393 272.84892 272.84892 45509.417 45509.417 357.82079 357.82079 Loop time of 25.1555 on 1 procs for 1000 steps with 4000 atoms Performance: 3.435 ns/day, 6.988 hours/ns, 39.753 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.66 | 24.66 | 24.66 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10331 | 0.10331 | 0.10331 | 0.0 | 0.41 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.32825 | 0.32825 | 0.32825 | 0.0 | 1.30 Other | | 0.06391 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892070 ave 892070 max 892070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892070 Ave neighs/atom = 223.018 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.114222256211, Press = -1.21370750907748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15475.354 -15475.354 -15616.393 -15616.393 272.84892 272.84892 45509.417 45509.417 357.82079 357.82079 16000 -15475.872 -15475.872 -15617.532 -15617.532 274.05248 274.05248 45510.556 45510.556 264.67637 264.67637 Loop time of 26.6094 on 1 procs for 1000 steps with 4000 atoms Performance: 3.247 ns/day, 7.392 hours/ns, 37.581 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.16 | 26.16 | 26.16 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094325 | 0.094325 | 0.094325 | 0.0 | 0.35 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.30028 | 0.30028 | 0.30028 | 0.0 | 1.13 Other | | 0.05497 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892532 ave 892532 max 892532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892532 Ave neighs/atom = 223.133 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.011071265902, Press = 1.1965678638298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15475.872 -15475.872 -15617.532 -15617.532 274.05248 274.05248 45510.556 45510.556 264.67637 264.67637 17000 -15477.553 -15477.553 -15617.655 -15617.655 271.03841 271.03841 45546.529 45546.529 -1182.6243 -1182.6243 Loop time of 22.9515 on 1 procs for 1000 steps with 4000 atoms Performance: 3.764 ns/day, 6.375 hours/ns, 43.570 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.547 | 22.547 | 22.547 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086325 | 0.086325 | 0.086325 | 0.0 | 0.38 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.27524 | 0.27524 | 0.27524 | 0.0 | 1.20 Other | | 0.04237 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892530 ave 892530 max 892530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892530 Ave neighs/atom = 223.132 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.098918656789, Press = -0.170466051130682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15477.553 -15477.553 -15617.655 -15617.655 271.03841 271.03841 45546.529 45546.529 -1182.6243 -1182.6243 18000 -15476.484 -15476.484 -15619.307 -15619.307 276.3015 276.3015 45499.486 45499.486 627.63994 627.63994 Loop time of 28.1775 on 1 procs for 1000 steps with 4000 atoms Performance: 3.066 ns/day, 7.827 hours/ns, 35.489 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.715 | 27.715 | 27.715 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091087 | 0.091087 | 0.091087 | 0.0 | 0.32 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.3127 | 0.3127 | 0.3127 | 0.0 | 1.11 Other | | 0.05874 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892328 ave 892328 max 892328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892328 Ave neighs/atom = 223.082 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.968786831416, Press = -4.29561598401858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15476.484 -15476.484 -15619.307 -15619.307 276.3015 276.3015 45499.486 45499.486 627.63994 627.63994 19000 -15476.872 -15476.872 -15617.33 -15617.33 271.72615 271.72615 45475.393 45475.393 1592.4026 1592.4026 Loop time of 22.95 on 1 procs for 1000 steps with 4000 atoms Performance: 3.765 ns/day, 6.375 hours/ns, 43.573 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.579 | 22.579 | 22.579 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073117 | 0.073117 | 0.073117 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25632 | 0.25632 | 0.25632 | 0.0 | 1.12 Other | | 0.04142 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892752 ave 892752 max 892752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892752 Ave neighs/atom = 223.188 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.074996856798, Press = 3.07042929905786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15476.872 -15476.872 -15617.33 -15617.33 271.72615 271.72615 45475.393 45475.393 1592.4026 1592.4026 20000 -15471.647 -15471.647 -15612.839 -15612.839 273.14593 273.14593 45561.658 45561.658 -1445.4298 -1445.4298 Loop time of 24.6317 on 1 procs for 1000 steps with 4000 atoms Performance: 3.508 ns/day, 6.842 hours/ns, 40.598 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.268 | 24.268 | 24.268 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085644 | 0.085644 | 0.085644 | 0.0 | 0.35 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23663 | 0.23663 | 0.23663 | 0.0 | 0.96 Other | | 0.04115 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892784 ave 892784 max 892784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892784 Ave neighs/atom = 223.196 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.177669208105, Press = 0.572379476240051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15471.647 -15471.647 -15612.839 -15612.839 273.14593 273.14593 45561.658 45561.658 -1445.4298 -1445.4298 21000 -15475.234 -15475.234 -15617.163 -15617.163 274.572 274.572 45514.827 45514.827 151.68203 151.68203 Loop time of 25.139 on 1 procs for 1000 steps with 4000 atoms Performance: 3.437 ns/day, 6.983 hours/ns, 39.779 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.737 | 24.737 | 24.737 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085052 | 0.085052 | 0.085052 | 0.0 | 0.34 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.27906 | 0.27906 | 0.27906 | 0.0 | 1.11 Other | | 0.03745 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892098 ave 892098 max 892098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892098 Ave neighs/atom = 223.024 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.278462429341, Press = -1.9400897473877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15475.234 -15475.234 -15617.163 -15617.163 274.572 274.572 45514.827 45514.827 151.68203 151.68203 22000 -15472.143 -15472.143 -15613.204 -15613.204 272.89216 272.89216 45498.328 45498.328 1023.8289 1023.8289 Loop time of 23.0206 on 1 procs for 1000 steps with 4000 atoms Performance: 3.753 ns/day, 6.395 hours/ns, 43.439 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.565 | 22.565 | 22.565 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099963 | 0.099963 | 0.099963 | 0.0 | 0.43 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.3276 | 0.3276 | 0.3276 | 0.0 | 1.42 Other | | 0.02792 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892652 ave 892652 max 892652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892652 Ave neighs/atom = 223.163 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.429078337572, Press = 0.961431414708862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15472.143 -15472.143 -15613.204 -15613.204 272.89216 272.89216 45498.328 45498.328 1023.8289 1023.8289 23000 -15475.082 -15475.082 -15616.26 -15616.26 273.11806 273.11806 45536.024 45536.024 -600.14923 -600.14923 Loop time of 23.1185 on 1 procs for 1000 steps with 4000 atoms Performance: 3.737 ns/day, 6.422 hours/ns, 43.255 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.711 | 22.711 | 22.711 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098225 | 0.098225 | 0.098225 | 0.0 | 0.42 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.28161 | 0.28161 | 0.28161 | 0.0 | 1.22 Other | | 0.02781 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892596 ave 892596 max 892596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892596 Ave neighs/atom = 223.149 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.538815694742, Press = 0.455321277848829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15475.082 -15475.082 -15616.26 -15616.26 273.11806 273.11806 45536.024 45536.024 -600.14923 -600.14923 24000 -15470.749 -15470.749 -15615.34 -15615.34 279.72082 279.72082 45531.002 45531.002 -357.78883 -357.78883 Loop time of 23.1544 on 1 procs for 1000 steps with 4000 atoms Performance: 3.731 ns/day, 6.432 hours/ns, 43.188 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.751 | 22.751 | 22.751 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077901 | 0.077901 | 0.077901 | 0.0 | 0.34 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.25046 | 0.25046 | 0.25046 | 0.0 | 1.08 Other | | 0.07471 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892446 ave 892446 max 892446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892446 Ave neighs/atom = 223.112 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.606240486595, Press = -0.984494286807762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15470.749 -15470.749 -15615.34 -15615.34 279.72082 279.72082 45531.002 45531.002 -357.78883 -357.78883 25000 -15477.788 -15477.788 -15617.179 -15617.179 269.66122 269.66122 45489.463 45489.463 991.21518 991.21518 Loop time of 25.0101 on 1 procs for 1000 steps with 4000 atoms Performance: 3.455 ns/day, 6.947 hours/ns, 39.984 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.551 | 24.551 | 24.551 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088776 | 0.088776 | 0.088776 | 0.0 | 0.35 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.3241 | 0.3241 | 0.3241 | 0.0 | 1.30 Other | | 0.04613 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892440 ave 892440 max 892440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892440 Ave neighs/atom = 223.11 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.589510724122, Press = 0.0746134318130804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15477.788 -15477.788 -15617.179 -15617.179 269.66122 269.66122 45489.463 45489.463 991.21518 991.21518 26000 -15475.054 -15475.054 -15614.276 -15614.276 269.33429 269.33429 45545.359 45545.359 -914.42598 -914.42598 Loop time of 24.311 on 1 procs for 1000 steps with 4000 atoms Performance: 3.554 ns/day, 6.753 hours/ns, 41.134 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.877 | 23.877 | 23.877 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073269 | 0.073269 | 0.073269 | 0.0 | 0.30 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.29551 | 0.29551 | 0.29551 | 0.0 | 1.22 Other | | 0.06489 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892680 ave 892680 max 892680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892680 Ave neighs/atom = 223.17 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.605863226587, Press = 1.81783441119092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15475.054 -15475.054 -15614.276 -15614.276 269.33429 269.33429 45545.359 45545.359 -914.42598 -914.42598 27000 -15475.669 -15475.669 -15615.46 -15615.46 270.43562 270.43562 45564.644 45564.644 -1670.1347 -1670.1347 Loop time of 25.0968 on 1 procs for 1000 steps with 4000 atoms Performance: 3.443 ns/day, 6.971 hours/ns, 39.846 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.686 | 24.686 | 24.686 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074505 | 0.074505 | 0.074505 | 0.0 | 0.30 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.30662 | 0.30662 | 0.30662 | 0.0 | 1.22 Other | | 0.0291 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892210 ave 892210 max 892210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892210 Ave neighs/atom = 223.053 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.541907503065, Press = -2.94747965250035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15475.669 -15475.669 -15615.46 -15615.46 270.43562 270.43562 45564.644 45564.644 -1670.1347 -1670.1347 28000 -15477.533 -15477.533 -15614.987 -15614.987 265.91469 265.91469 45466.31 45466.31 1992.4541 1992.4541 Loop time of 26.1423 on 1 procs for 1000 steps with 4000 atoms Performance: 3.305 ns/day, 7.262 hours/ns, 38.252 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.691 | 25.691 | 25.691 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071973 | 0.071973 | 0.071973 | 0.0 | 0.28 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.35151 | 0.35151 | 0.35151 | 0.0 | 1.34 Other | | 0.02765 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892280 ave 892280 max 892280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892280 Ave neighs/atom = 223.07 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.573659674369, Press = -0.140713443400007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15477.533 -15477.533 -15614.987 -15614.987 265.91469 265.91469 45466.31 45466.31 1992.4541 1992.4541 29000 -15470.403 -15470.403 -15610.773 -15610.773 271.55502 271.55502 45532.332 45532.332 -170.34474 -170.34474 Loop time of 21.8485 on 1 procs for 1000 steps with 4000 atoms Performance: 3.954 ns/day, 6.069 hours/ns, 45.770 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.45 | 21.45 | 21.45 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072723 | 0.072723 | 0.072723 | 0.0 | 0.33 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.28309 | 0.28309 | 0.28309 | 0.0 | 1.30 Other | | 0.04272 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892924 ave 892924 max 892924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892924 Ave neighs/atom = 223.231 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.620637370157, Press = 1.35905210442938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15470.403 -15470.403 -15610.773 -15610.773 271.55502 271.55502 45532.332 45532.332 -170.34474 -170.34474 30000 -15475.84 -15475.84 -15616.701 -15616.701 272.50448 272.50448 45546.683 45546.683 -1087.9262 -1087.9262 Loop time of 21.0584 on 1 procs for 1000 steps with 4000 atoms Performance: 4.103 ns/day, 5.850 hours/ns, 47.487 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.697 | 20.697 | 20.697 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071904 | 0.071904 | 0.071904 | 0.0 | 0.34 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.26213 | 0.26213 | 0.26213 | 0.0 | 1.24 Other | | 0.02724 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892310 ave 892310 max 892310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892310 Ave neighs/atom = 223.077 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.689310374344, Press = -1.00070575668627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15475.84 -15475.84 -15616.701 -15616.701 272.50448 272.50448 45546.683 45546.683 -1087.9262 -1087.9262 31000 -15471.405 -15471.405 -15617.563 -15617.563 282.75268 282.75268 45487.528 45487.528 1261.552 1261.552 Loop time of 22.9624 on 1 procs for 1000 steps with 4000 atoms Performance: 3.763 ns/day, 6.378 hours/ns, 43.550 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.547 | 22.547 | 22.547 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12105 | 0.12105 | 0.12105 | 0.0 | 0.53 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.25721 | 0.25721 | 0.25721 | 0.0 | 1.12 Other | | 0.03691 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892258 ave 892258 max 892258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892258 Ave neighs/atom = 223.065 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.77356432036, Press = -0.726736345594812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15471.405 -15471.405 -15617.563 -15617.563 282.75268 282.75268 45487.528 45487.528 1261.552 1261.552 32000 -15476.247 -15476.247 -15614.472 -15614.472 267.40705 267.40705 45516.715 45516.715 141.11975 141.11975 Loop time of 24.3865 on 1 procs for 1000 steps with 4000 atoms Performance: 3.543 ns/day, 6.774 hours/ns, 41.006 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.943 | 23.943 | 23.943 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10104 | 0.10104 | 0.10104 | 0.0 | 0.41 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.31324 | 0.31324 | 0.31324 | 0.0 | 1.28 Other | | 0.02889 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892764 ave 892764 max 892764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892764 Ave neighs/atom = 223.191 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.811465227671, Press = 1.83738604837932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15476.247 -15476.247 -15614.472 -15614.472 267.40705 267.40705 45516.715 45516.715 141.11975 141.11975 33000 -15474.164 -15474.164 -15613.03 -15613.03 268.6459 268.6459 45606.675 45606.675 -3271.2359 -3271.2359 Loop time of 21.786 on 1 procs for 1000 steps with 4000 atoms Performance: 3.966 ns/day, 6.052 hours/ns, 45.901 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.397 | 21.397 | 21.397 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098526 | 0.098526 | 0.098526 | 0.0 | 0.45 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.26252 | 0.26252 | 0.26252 | 0.0 | 1.20 Other | | 0.02785 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892528 ave 892528 max 892528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892528 Ave neighs/atom = 223.132 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.875488916386, Press = -1.98023927760226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15474.164 -15474.164 -15613.03 -15613.03 268.6459 268.6459 45606.675 45606.675 -3271.2359 -3271.2359 34000 -15476.729 -15476.729 -15617.836 -15617.836 272.98128 272.98128 45469.077 45469.077 1766.899 1766.899 Loop time of 21.8295 on 1 procs for 1000 steps with 4000 atoms Performance: 3.958 ns/day, 6.064 hours/ns, 45.810 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.496 | 21.496 | 21.496 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071837 | 0.071837 | 0.071837 | 0.0 | 0.33 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.2345 | 0.2345 | 0.2345 | 0.0 | 1.07 Other | | 0.02733 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891572 ave 891572 max 891572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891572 Ave neighs/atom = 222.893 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.854875394252, Press = -0.94840317760082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15476.729 -15476.729 -15617.836 -15617.836 272.98128 272.98128 45469.077 45469.077 1766.899 1766.899 35000 -15473.801 -15473.801 -15615.966 -15615.966 275.02655 275.02655 45514.718 45514.718 172.55102 172.55102 Loop time of 24.071 on 1 procs for 1000 steps with 4000 atoms Performance: 3.589 ns/day, 6.686 hours/ns, 41.544 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.665 | 23.665 | 23.665 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098274 | 0.098274 | 0.098274 | 0.0 | 0.41 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.28033 | 0.28033 | 0.28033 | 0.0 | 1.16 Other | | 0.02765 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892758 ave 892758 max 892758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892758 Ave neighs/atom = 223.19 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.894527165619, Press = 0.974789377893151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15473.801 -15473.801 -15615.966 -15615.966 275.02655 275.02655 45514.718 45514.718 172.55102 172.55102 36000 -15478.09 -15478.09 -15617.321 -15617.321 269.35151 269.35151 45538.267 45538.267 -889.39663 -889.39663 Loop time of 22.6195 on 1 procs for 1000 steps with 4000 atoms Performance: 3.820 ns/day, 6.283 hours/ns, 44.210 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.227 | 22.227 | 22.227 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073699 | 0.073699 | 0.073699 | 0.0 | 0.33 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.29044 | 0.29044 | 0.29044 | 0.0 | 1.28 Other | | 0.02822 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892652 ave 892652 max 892652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892652 Ave neighs/atom = 223.163 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.880780652965, Press = -0.293703853828213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15478.09 -15478.09 -15617.321 -15617.321 269.35151 269.35151 45538.267 45538.267 -889.39663 -889.39663 37000 -15471.438 -15471.438 -15615.313 -15615.313 278.33585 278.33585 45495.611 45495.611 1062.7234 1062.7234 Loop time of 20.4473 on 1 procs for 1000 steps with 4000 atoms Performance: 4.225 ns/day, 5.680 hours/ns, 48.906 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.1 | 20.1 | 20.1 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071631 | 0.071631 | 0.071631 | 0.0 | 0.35 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24813 | 0.24813 | 0.24813 | 0.0 | 1.21 Other | | 0.02734 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892260 ave 892260 max 892260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892260 Ave neighs/atom = 223.065 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.880850104101, Press = -0.471229192929142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15471.438 -15471.438 -15615.313 -15615.313 278.33585 278.33585 45495.611 45495.611 1062.7234 1062.7234 38000 -15474.612 -15474.612 -15617.632 -15617.632 276.68198 276.68198 45509.996 45509.996 335.54913 335.54913 Loop time of 23.5074 on 1 procs for 1000 steps with 4000 atoms Performance: 3.675 ns/day, 6.530 hours/ns, 42.540 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.078 | 23.078 | 23.078 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073348 | 0.073348 | 0.073348 | 0.0 | 0.31 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.32837 | 0.32837 | 0.32837 | 0.0 | 1.40 Other | | 0.02776 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892680 ave 892680 max 892680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892680 Ave neighs/atom = 223.17 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.921739220507, Press = 2.16422228200841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15474.612 -15474.612 -15617.632 -15617.632 276.68198 276.68198 45509.996 45509.996 335.54913 335.54913 39000 -15472.583 -15472.583 -15615.04 -15615.04 275.59111 275.59111 45586.985 45586.985 -2520.9315 -2520.9315 Loop time of 22.027 on 1 procs for 1000 steps with 4000 atoms Performance: 3.922 ns/day, 6.119 hours/ns, 45.399 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.642 | 21.642 | 21.642 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091321 | 0.091321 | 0.091321 | 0.0 | 0.41 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.26591 | 0.26591 | 0.26591 | 0.0 | 1.21 Other | | 0.02763 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892484 ave 892484 max 892484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892484 Ave neighs/atom = 223.121 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.976855987911, Press = -0.719479311126945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15472.583 -15472.583 -15615.04 -15615.04 275.59111 275.59111 45586.985 45586.985 -2520.9315 -2520.9315 40000 -15476.123 -15476.123 -15614.984 -15614.984 268.63562 268.63562 45485.062 45485.062 1251.6544 1251.6544 Loop time of 21.0269 on 1 procs for 1000 steps with 4000 atoms Performance: 4.109 ns/day, 5.841 hours/ns, 47.558 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.647 | 20.647 | 20.647 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086804 | 0.086804 | 0.086804 | 0.0 | 0.41 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.26531 | 0.26531 | 0.26531 | 0.0 | 1.26 Other | | 0.02811 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891688 ave 891688 max 891688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891688 Ave neighs/atom = 222.922 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.962199360082, Press = -0.861247387585101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15476.123 -15476.123 -15614.984 -15614.984 268.63562 268.63562 45485.062 45485.062 1251.6544 1251.6544 41000 -15473.509 -15473.509 -15617.746 -15617.746 279.03631 279.03631 45500.597 45500.597 692.18091 692.18091 Loop time of 21.8459 on 1 procs for 1000 steps with 4000 atoms Performance: 3.955 ns/day, 6.068 hours/ns, 45.775 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.479 | 21.479 | 21.479 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076822 | 0.076822 | 0.076822 | 0.0 | 0.35 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.26197 | 0.26197 | 0.26197 | 0.0 | 1.20 Other | | 0.02763 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892600 ave 892600 max 892600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892600 Ave neighs/atom = 223.15 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.974252461671, Press = 1.19936028910897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15473.509 -15473.509 -15617.746 -15617.746 279.03631 279.03631 45500.597 45500.597 692.18091 692.18091 42000 -15472.606 -15472.606 -15614.298 -15614.298 274.1132 274.1132 45559.683 45559.683 -1413.1 -1413.1 Loop time of 22.3572 on 1 procs for 1000 steps with 4000 atoms Performance: 3.865 ns/day, 6.210 hours/ns, 44.728 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.958 | 21.958 | 21.958 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08512 | 0.08512 | 0.08512 | 0.0 | 0.38 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.27346 | 0.27346 | 0.27346 | 0.0 | 1.22 Other | | 0.04039 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892822 ave 892822 max 892822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892822 Ave neighs/atom = 223.206 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 45519.083340684 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0