# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.9173715263605122*${_u_distance} variable latticeconst_converted equal 3.9173715263605122*1 lattice fcc ${latticeconst_converted} lattice fcc 3.91737152636051 Lattice spacing in x,y,z = 3.9173715 3.9173715 3.9173715 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (39.173715 39.173715 39.173715) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 195.078*${_u_mass} variable mass_converted equal 195.078*1 kim_interactions Pt #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_000 pair_coeff * * Pt #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 195.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 60115.198698193 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.198698193/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.198698193/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.198698193/(1*1*${_u_distance}) variable V0_metal equal 60115.198698193/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 60115.198698193*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 60115.198698193 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22928.467 -22928.467 -23080 -23080 293.15 293.15 60115.199 60115.199 2692.3989 2692.3989 1000 -22768.752 -22768.752 -22929.582 -22929.582 311.13782 311.13782 60647.371 60647.371 -89.207769 -89.207769 Loop time of 159.591 on 1 procs for 1000 steps with 4000 atoms Performance: 0.541 ns/day, 44.331 hours/ns, 6.266 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.13 | 159.13 | 159.13 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1024 | 0.1024 | 0.1024 | 0.0 | 0.06 Output | 5.28e-05 | 5.28e-05 | 5.28e-05 | 0.0 | 0.00 Modify | 0.33927 | 0.33927 | 0.33927 | 0.0 | 0.21 Other | | 0.02072 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000.0 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22768.752 -22768.752 -22929.582 -22929.582 311.13782 311.13782 60647.371 60647.371 -89.207769 -89.207769 2000 -22777.151 -22777.151 -22933.308 -22933.308 302.09624 302.09624 60659.733 60659.733 -1364.6644 -1364.6644 Loop time of 169.186 on 1 procs for 1000 steps with 4000 atoms Performance: 0.511 ns/day, 46.996 hours/ns, 5.911 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.7 | 168.7 | 168.7 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091219 | 0.091219 | 0.091219 | 0.0 | 0.05 Output | 4.14e-05 | 4.14e-05 | 4.14e-05 | 0.0 | 0.00 Modify | 0.32506 | 0.32506 | 0.32506 | 0.0 | 0.19 Other | | 0.06523 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168.00 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558850.0 ave 558850 max 558850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558850 Ave neighs/atom = 139.71250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22777.151 -22777.151 -22933.308 -22933.308 302.09624 302.09624 60659.733 60659.733 -1364.6644 -1364.6644 3000 -22778.632 -22778.632 -22933.568 -22933.568 299.73463 299.73463 60671.347 60671.347 -2001.8155 -2001.8155 Loop time of 168.254 on 1 procs for 1000 steps with 4000 atoms Performance: 0.514 ns/day, 46.737 hours/ns, 5.943 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.8 | 167.8 | 167.8 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092413 | 0.092413 | 0.092413 | 0.0 | 0.05 Output | 5.08e-05 | 5.08e-05 | 5.08e-05 | 0.0 | 0.00 Modify | 0.31226 | 0.31226 | 0.31226 | 0.0 | 0.19 Other | | 0.04759 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171.00 ave 8171 max 8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558932.0 ave 558932 max 558932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558932 Ave neighs/atom = 139.73300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22778.632 -22778.632 -22933.568 -22933.568 299.73463 299.73463 60671.347 60671.347 -2001.8155 -2001.8155 4000 -22774.074 -22774.074 -22931.335 -22931.335 304.23199 304.23199 60585.726 60585.726 2642.9168 2642.9168 Loop time of 167.638 on 1 procs for 1000 steps with 4000 atoms Performance: 0.515 ns/day, 46.566 hours/ns, 5.965 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.26 | 167.26 | 167.26 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060823 | 0.060823 | 0.060823 | 0.0 | 0.04 Output | 5.01e-05 | 5.01e-05 | 5.01e-05 | 0.0 | 0.00 Modify | 0.30006 | 0.30006 | 0.30006 | 0.0 | 0.18 Other | | 0.01977 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164.00 ave 8164 max 8164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558794.0 ave 558794 max 558794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558794 Ave neighs/atom = 139.69850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22774.074 -22774.074 -22931.335 -22931.335 304.23199 304.23199 60585.726 60585.726 2642.9168 2642.9168 5000 -22778.839 -22778.839 -22927.907 -22927.907 288.38119 288.38119 60654.154 60654.154 -502.07911 -502.07911 Loop time of 169.828 on 1 procs for 1000 steps with 4000 atoms Performance: 0.509 ns/day, 47.174 hours/ns, 5.888 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.29 | 169.29 | 169.29 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17164 | 0.17164 | 0.17164 | 0.0 | 0.10 Output | 3.98e-05 | 3.98e-05 | 3.98e-05 | 0.0 | 0.00 Modify | 0.32755 | 0.32755 | 0.32755 | 0.0 | 0.19 Other | | 0.03977 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179.00 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559046.0 ave 559046 max 559046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559046 Ave neighs/atom = 139.76150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 296.183636087727, Press = 188.057698929038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22778.839 -22778.839 -22927.907 -22927.907 288.38119 288.38119 60654.154 60654.154 -502.07911 -502.07911 6000 -22778.061 -22778.061 -22931.269 -22931.269 296.39024 296.39024 60633.757 60633.757 136.73192 136.73192 Loop time of 168.557 on 1 procs for 1000 steps with 4000 atoms Performance: 0.513 ns/day, 46.821 hours/ns, 5.933 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.07 | 168.07 | 168.07 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11182 | 0.11182 | 0.11182 | 0.0 | 0.07 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.31379 | 0.31379 | 0.31379 | 0.0 | 0.19 Other | | 0.05947 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8148.00 ave 8148 max 8148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558728.0 ave 558728 max 558728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558728 Ave neighs/atom = 139.68200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.579278644503, Press = 49.0079367794939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22778.061 -22778.061 -22931.269 -22931.269 296.39024 296.39024 60633.757 60633.757 136.73192 136.73192 7000 -22775.928 -22775.928 -22927.187 -22927.187 292.62024 292.62024 60613.362 60613.362 1571.155 1571.155 Loop time of 168.358 on 1 procs for 1000 steps with 4000 atoms Performance: 0.513 ns/day, 46.766 hours/ns, 5.940 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.88 | 167.88 | 167.88 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093476 | 0.093476 | 0.093476 | 0.0 | 0.06 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.34628 | 0.34628 | 0.34628 | 0.0 | 0.21 Other | | 0.03987 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169.00 ave 8169 max 8169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558924.0 ave 558924 max 558924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558924 Ave neighs/atom = 139.73100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.010404600683, Press = 18.8567062548968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22775.928 -22775.928 -22927.187 -22927.187 292.62024 292.62024 60613.362 60613.362 1571.155 1571.155 8000 -22777.617 -22777.617 -22928.377 -22928.377 291.65423 291.65423 60638.935 60638.935 349.27568 349.27568 Loop time of 166.131 on 1 procs for 1000 steps with 4000 atoms Performance: 0.520 ns/day, 46.147 hours/ns, 6.019 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.67 | 165.67 | 165.67 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070903 | 0.070903 | 0.070903 | 0.0 | 0.04 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.35382 | 0.35382 | 0.35382 | 0.0 | 0.21 Other | | 0.03948 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164.00 ave 8164 max 8164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558822.0 ave 558822 max 558822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558822 Ave neighs/atom = 139.70550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.339273844995, Press = 4.40990238233889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22777.617 -22777.617 -22928.377 -22928.377 291.65423 291.65423 60638.935 60638.935 349.27568 349.27568 9000 -22779.149 -22779.149 -22931.341 -22931.341 294.42598 294.42598 60623.183 60623.183 608.21968 608.21968 Loop time of 158.673 on 1 procs for 1000 steps with 4000 atoms Performance: 0.545 ns/day, 44.076 hours/ns, 6.302 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.11 | 158.11 | 158.11 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14308 | 0.14308 | 0.14308 | 0.0 | 0.09 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.37871 | 0.37871 | 0.37871 | 0.0 | 0.24 Other | | 0.03969 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172.00 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558852.0 ave 558852 max 558852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558852 Ave neighs/atom = 139.71300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.08079118839, Press = 18.4693987256171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22779.149 -22779.149 -22931.341 -22931.341 294.42598 294.42598 60623.183 60623.183 608.21968 608.21968 10000 -22776.631 -22776.631 -22927.23 -22927.23 291.34377 291.34377 60626.95 60626.95 958.33781 958.33781 Loop time of 157.154 on 1 procs for 1000 steps with 4000 atoms Performance: 0.550 ns/day, 43.654 hours/ns, 6.363 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.69 | 156.69 | 156.69 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085997 | 0.085997 | 0.085997 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.33694 | 0.33694 | 0.33694 | 0.0 | 0.21 Other | | 0.04499 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180.00 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558910.0 ave 558910 max 558910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558910 Ave neighs/atom = 139.72750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.264868192397, Press = 9.73179462744405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22776.631 -22776.631 -22927.23 -22927.23 291.34377 291.34377 60626.95 60626.95 958.33781 958.33781 11000 -22777.835 -22777.835 -22930.387 -22930.387 295.12375 295.12375 60637.167 60637.167 161.02731 161.02731 Loop time of 156.746 on 1 procs for 1000 steps with 4000 atoms Performance: 0.551 ns/day, 43.540 hours/ns, 6.380 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.38 | 156.38 | 156.38 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070732 | 0.070732 | 0.070732 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.27883 | 0.27883 | 0.27883 | 0.0 | 0.18 Other | | 0.01933 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160.00 ave 8160 max 8160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558836.0 ave 558836 max 558836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558836 Ave neighs/atom = 139.70900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.201583442776, Press = 0.566790502742044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22777.835 -22777.835 -22930.387 -22930.387 295.12375 295.12375 60637.167 60637.167 161.02731 161.02731 12000 -22779.929 -22779.929 -22928.448 -22928.448 287.31861 287.31861 60655.676 60655.676 -495.33214 -495.33214 Loop time of 158.192 on 1 procs for 1000 steps with 4000 atoms Performance: 0.546 ns/day, 43.942 hours/ns, 6.321 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.74 | 157.74 | 157.74 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11142 | 0.11142 | 0.11142 | 0.0 | 0.07 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.28135 | 0.28135 | 0.28135 | 0.0 | 0.18 Other | | 0.05994 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8148.00 ave 8148 max 8148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558790.0 ave 558790 max 558790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558790 Ave neighs/atom = 139.69750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.068926940786, Press = 0.602580437762354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22779.929 -22779.929 -22928.448 -22928.448 287.31861 287.31861 60655.676 60655.676 -495.33214 -495.33214 13000 -22775.11 -22775.11 -22929.727 -22929.727 299.11847 299.11847 60666.323 60666.323 -1107.681 -1107.681 Loop time of 153.738 on 1 procs for 1000 steps with 4000 atoms Performance: 0.562 ns/day, 42.705 hours/ns, 6.505 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.27 | 153.27 | 153.27 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11342 | 0.11342 | 0.11342 | 0.0 | 0.07 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.33603 | 0.33603 | 0.33603 | 0.0 | 0.22 Other | | 0.02027 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163.00 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558868.0 ave 558868 max 558868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558868 Ave neighs/atom = 139.71700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.884102523364, Press = 2.96777877259317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22775.11 -22775.11 -22929.727 -22929.727 299.11847 299.11847 60666.323 60666.323 -1107.681 -1107.681 14000 -22778.571 -22778.571 -22932.351 -22932.351 297.49798 297.49798 60641.23 60641.23 -319.96817 -319.96817 Loop time of 159.59 on 1 procs for 1000 steps with 4000 atoms Performance: 0.541 ns/day, 44.331 hours/ns, 6.266 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.08 | 159.08 | 159.08 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12408 | 0.12408 | 0.12408 | 0.0 | 0.08 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.35331 | 0.35331 | 0.35331 | 0.0 | 0.22 Other | | 0.02956 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160.00 ave 8160 max 8160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558744.0 ave 558744 max 558744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558744 Ave neighs/atom = 139.68600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.896753704211, Press = 3.41144645621313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22778.571 -22778.571 -22932.351 -22932.351 297.49798 297.49798 60641.23 60641.23 -319.96817 -319.96817 15000 -22778.592 -22778.592 -22928.738 -22928.738 290.46754 290.46754 60631.113 60631.113 654.35816 654.35816 Loop time of 144.879 on 1 procs for 1000 steps with 4000 atoms Performance: 0.596 ns/day, 40.244 hours/ns, 6.902 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.46 | 144.46 | 144.46 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13075 | 0.13075 | 0.13075 | 0.0 | 0.09 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.27363 | 0.27363 | 0.27363 | 0.0 | 0.19 Other | | 0.01929 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8155.00 ave 8155 max 8155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559004.0 ave 559004 max 559004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559004 Ave neighs/atom = 139.75100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.752242916515, Press = 3.47776380190719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22778.592 -22778.592 -22928.738 -22928.738 290.46754 290.46754 60631.113 60631.113 654.35816 654.35816 16000 -22777.279 -22777.279 -22928.028 -22928.028 291.6332 291.6332 60595.84 60595.84 2296.3932 2296.3932 Loop time of 137.597 on 1 procs for 1000 steps with 4000 atoms Performance: 0.628 ns/day, 38.221 hours/ns, 7.268 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.22 | 137.22 | 137.22 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051436 | 0.051436 | 0.051436 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.28351 | 0.28351 | 0.28351 | 0.0 | 0.21 Other | | 0.03948 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160.00 ave 8160 max 8160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558866.0 ave 558866 max 558866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558866 Ave neighs/atom = 139.71650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.763248332628, Press = 4.78511826444549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22777.279 -22777.279 -22928.028 -22928.028 291.6332 291.6332 60595.84 60595.84 2296.3932 2296.3932 17000 -22778.181 -22778.181 -22931.071 -22931.071 295.77557 295.77557 60592.192 60592.192 2039.098 2039.098 Loop time of 124.43 on 1 procs for 1000 steps with 4000 atoms Performance: 0.694 ns/day, 34.564 hours/ns, 8.037 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.91 | 123.91 | 123.91 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070712 | 0.070712 | 0.070712 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.42953 | 0.42953 | 0.42953 | 0.0 | 0.35 Other | | 0.01952 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169.00 ave 8169 max 8169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558880.0 ave 558880 max 558880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558880 Ave neighs/atom = 139.72000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.870690480994, Press = 2.35777230215217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22778.181 -22778.181 -22931.071 -22931.071 295.77557 295.77557 60592.192 60592.192 2039.098 2039.098 18000 -22775.196 -22775.196 -22926.23 -22926.23 292.18535 292.18535 60595.49 60595.49 2601.2425 2601.2425 Loop time of 117.284 on 1 procs for 1000 steps with 4000 atoms Performance: 0.737 ns/day, 32.579 hours/ns, 8.526 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.91 | 116.91 | 116.91 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12927 | 0.12927 | 0.12927 | 0.0 | 0.11 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.22777 | 0.22777 | 0.22777 | 0.0 | 0.19 Other | | 0.01951 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178.00 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558894.0 ave 558894 max 558894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558894 Ave neighs/atom = 139.72350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.981829974229, Press = -0.292797121986638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22775.196 -22775.196 -22926.23 -22926.23 292.18535 292.18535 60595.49 60595.49 2601.2425 2601.2425 19000 -22776.335 -22776.335 -22927.547 -22927.547 292.52918 292.52918 60648.986 60648.986 -43.4925 -43.4925 Loop time of 110.606 on 1 procs for 1000 steps with 4000 atoms Performance: 0.781 ns/day, 30.724 hours/ns, 9.041 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.31 | 110.31 | 110.31 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090537 | 0.090537 | 0.090537 | 0.0 | 0.08 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.18229 | 0.18229 | 0.18229 | 0.0 | 0.16 Other | | 0.01953 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8151.00 ave 8151 max 8151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558814.0 ave 558814 max 558814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558814 Ave neighs/atom = 139.70350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.962213743796, Press = 2.90442591410819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22776.335 -22776.335 -22927.547 -22927.547 292.52918 292.52918 60648.986 60648.986 -43.4925 -43.4925 20000 -22778.608 -22778.608 -22929.227 -22929.227 291.38248 291.38248 60630.66 60630.66 554.20152 554.20152 Loop time of 107.519 on 1 procs for 1000 steps with 4000 atoms Performance: 0.804 ns/day, 29.867 hours/ns, 9.301 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.16 | 107.16 | 107.16 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07361 | 0.07361 | 0.07361 | 0.0 | 0.07 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.2633 | 0.2633 | 0.2633 | 0.0 | 0.24 Other | | 0.01972 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161.00 ave 8161 max 8161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558792.0 ave 558792 max 558792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558792 Ave neighs/atom = 139.69800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.913610778874, Press = 1.02616190140584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22778.608 -22778.608 -22929.227 -22929.227 291.38248 291.38248 60630.66 60630.66 554.20152 554.20152 21000 -22778.879 -22778.879 -22931.065 -22931.065 294.41338 294.41338 60638.82 60638.82 -236.86191 -236.86191 Loop time of 105.596 on 1 procs for 1000 steps with 4000 atoms Performance: 0.818 ns/day, 29.332 hours/ns, 9.470 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.32 | 105.32 | 105.32 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050504 | 0.050504 | 0.050504 | 0.0 | 0.05 Output | 5.89e-05 | 5.89e-05 | 5.89e-05 | 0.0 | 0.00 Modify | 0.20204 | 0.20204 | 0.20204 | 0.0 | 0.19 Other | | 0.01939 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175.00 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558848.0 ave 558848 max 558848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558848 Ave neighs/atom = 139.71200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.926917971707, Press = 4.22035585576042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22778.879 -22778.879 -22931.065 -22931.065 294.41338 294.41338 60638.82 60638.82 -236.86191 -236.86191 22000 -22774.552 -22774.552 -22925.512 -22925.512 292.04151 292.04151 60649.244 60649.244 102.38662 102.38662 Loop time of 102.103 on 1 procs for 1000 steps with 4000 atoms Performance: 0.846 ns/day, 28.362 hours/ns, 9.794 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.75 | 101.75 | 101.75 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090392 | 0.090392 | 0.090392 | 0.0 | 0.09 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.24063 | 0.24063 | 0.24063 | 0.0 | 0.24 Other | | 0.01938 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170.00 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558756.0 ave 558756 max 558756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558756 Ave neighs/atom = 139.68900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.84086252146, Press = 3.1492446227449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22774.552 -22774.552 -22925.512 -22925.512 292.04151 292.04151 60649.244 60649.244 102.38662 102.38662 23000 -22780.547 -22780.547 -22931.747 -22931.747 292.50669 292.50669 60659.013 60659.013 -1082.1905 -1082.1905 Loop time of 99.7564 on 1 procs for 1000 steps with 4000 atoms Performance: 0.866 ns/day, 27.710 hours/ns, 10.024 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.502 | 99.502 | 99.502 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050633 | 0.050633 | 0.050633 | 0.0 | 0.05 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.18406 | 0.18406 | 0.18406 | 0.0 | 0.18 Other | | 0.01953 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8152.00 ave 8152 max 8152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558712.0 ave 558712 max 558712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558712 Ave neighs/atom = 139.67800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.844527305261, Press = 1.91632838889737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22780.547 -22780.547 -22931.747 -22931.747 292.50669 292.50669 60659.013 60659.013 -1082.1905 -1082.1905 24000 -22781.737 -22781.737 -22929.35 -22929.35 285.56694 285.56694 60653.89 60653.89 -713.43506 -713.43506 Loop time of 98.38 on 1 procs for 1000 steps with 4000 atoms Performance: 0.878 ns/day, 27.328 hours/ns, 10.165 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.088 | 98.088 | 98.088 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070743 | 0.070743 | 0.070743 | 0.0 | 0.07 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.2021 | 0.2021 | 0.2021 | 0.0 | 0.21 Other | | 0.01951 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169.00 ave 8169 max 8169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558842.0 ave 558842 max 558842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558842 Ave neighs/atom = 139.71050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.856816741498, Press = 0.158632572686042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22781.737 -22781.737 -22929.35 -22929.35 285.56694 285.56694 60653.89 60653.89 -713.43506 -713.43506 25000 -22780.214 -22780.214 -22930.065 -22930.065 289.89662 289.89662 60604.767 60604.767 1634.4508 1634.4508 Loop time of 94.224 on 1 procs for 1000 steps with 4000 atoms Performance: 0.917 ns/day, 26.173 hours/ns, 10.613 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.952 | 93.952 | 93.952 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050981 | 0.050981 | 0.050981 | 0.0 | 0.05 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.20179 | 0.20179 | 0.20179 | 0.0 | 0.21 Other | | 0.01949 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8159.00 ave 8159 max 8159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558722.0 ave 558722 max 558722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558722 Ave neighs/atom = 139.68050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.857451975931, Press = 1.75701633873114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22780.214 -22780.214 -22930.065 -22930.065 289.89662 289.89662 60604.767 60604.767 1634.4508 1634.4508 26000 -22777.829 -22777.829 -22930.721 -22930.721 295.77963 295.77963 60643.334 60643.334 -239.50477 -239.50477 Loop time of 102.228 on 1 procs for 1000 steps with 4000 atoms Performance: 0.845 ns/day, 28.397 hours/ns, 9.782 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.96 | 101.96 | 101.96 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050455 | 0.050455 | 0.050455 | 0.0 | 0.05 Output | 3.92e-05 | 3.92e-05 | 3.92e-05 | 0.0 | 0.00 Modify | 0.20286 | 0.20286 | 0.20286 | 0.0 | 0.20 Other | | 0.01933 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8157.00 ave 8157 max 8157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558878.0 ave 558878 max 558878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558878 Ave neighs/atom = 139.71950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.858415490679, Press = -0.313883003777487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22777.829 -22777.829 -22930.721 -22930.721 295.77963 295.77963 60643.334 60643.334 -239.50477 -239.50477 27000 -22782.424 -22782.424 -22930.807 -22930.807 287.05664 287.05664 60600.352 60600.352 1704.2827 1704.2827 Loop time of 101.001 on 1 procs for 1000 steps with 4000 atoms Performance: 0.855 ns/day, 28.056 hours/ns, 9.901 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.73 | 100.73 | 100.73 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050365 | 0.050365 | 0.050365 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.20281 | 0.20281 | 0.20281 | 0.0 | 0.20 Other | | 0.01941 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162.00 ave 8162 max 8162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558856.0 ave 558856 max 558856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558856 Ave neighs/atom = 139.71400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.76556808566, Press = -0.207966558758227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22782.424 -22782.424 -22930.807 -22930.807 287.05664 287.05664 60600.352 60600.352 1704.2827 1704.2827 28000 -22774.968 -22774.968 -22926.04 -22926.04 292.25852 292.25852 60643.156 60643.156 328.59677 328.59677 Loop time of 104.63 on 1 procs for 1000 steps with 4000 atoms Performance: 0.826 ns/day, 29.064 hours/ns, 9.557 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.29 | 104.29 | 104.29 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091001 | 0.091001 | 0.091001 | 0.0 | 0.09 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.23186 | 0.23186 | 0.23186 | 0.0 | 0.22 Other | | 0.01943 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167.00 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558868.0 ave 558868 max 558868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558868 Ave neighs/atom = 139.71700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.763067817159, Press = 0.596279736230495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22774.968 -22774.968 -22926.04 -22926.04 292.25852 292.25852 60643.156 60643.156 328.59677 328.59677 29000 -22776.901 -22776.901 -22929.876 -22929.876 295.94041 295.94041 60651.836 60651.836 -494.99245 -494.99245 Loop time of 99.9259 on 1 procs for 1000 steps with 4000 atoms Performance: 0.865 ns/day, 27.757 hours/ns, 10.007 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.619 | 99.619 | 99.619 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071453 | 0.071453 | 0.071453 | 0.0 | 0.07 Output | 7.49e-05 | 7.49e-05 | 7.49e-05 | 0.0 | 0.00 Modify | 0.21619 | 0.21619 | 0.21619 | 0.0 | 0.22 Other | | 0.01942 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166.00 ave 8166 max 8166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558826.0 ave 558826 max 558826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558826 Ave neighs/atom = 139.70650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.749554626135, Press = -0.562953245845558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22776.901 -22776.901 -22929.876 -22929.876 295.94041 295.94041 60651.836 60651.836 -494.99245 -494.99245 30000 -22780.061 -22780.061 -22929.751 -22929.751 289.58509 289.58509 60644.257 60644.257 -244.72628 -244.72628 Loop time of 98.1484 on 1 procs for 1000 steps with 4000 atoms Performance: 0.880 ns/day, 27.263 hours/ns, 10.189 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.836 | 97.836 | 97.836 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072498 | 0.072498 | 0.072498 | 0.0 | 0.07 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.22065 | 0.22065 | 0.22065 | 0.0 | 0.22 Other | | 0.01932 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8151.00 ave 8151 max 8151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558838.0 ave 558838 max 558838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558838 Ave neighs/atom = 139.70950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.743826587209, Press = 0.246702488790743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22780.061 -22780.061 -22929.751 -22929.751 289.58509 289.58509 60644.257 60644.257 -244.72628 -244.72628 31000 -22778.739 -22778.739 -22931.098 -22931.098 294.74871 294.74871 60628.678 60628.678 276.34434 276.34434 Loop time of 101.529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.202 hours/ns, 9.849 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.21 | 101.21 | 101.21 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081803 | 0.081803 | 0.081803 | 0.0 | 0.08 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.21832 | 0.21832 | 0.21832 | 0.0 | 0.22 Other | | 0.0196 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8158.00 ave 8158 max 8158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558844.0 ave 558844 max 558844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558844 Ave neighs/atom = 139.71100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.708186317884, Press = 0.232670965843973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22778.739 -22778.739 -22931.098 -22931.098 294.74871 294.74871 60628.678 60628.678 276.34434 276.34434 32000 -22777.203 -22777.203 -22929.3 -22929.3 294.24125 294.24125 60597.852 60597.852 2038.3147 2038.3147 Loop time of 99.4967 on 1 procs for 1000 steps with 4000 atoms Performance: 0.868 ns/day, 27.638 hours/ns, 10.051 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.188 | 99.188 | 99.188 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050404 | 0.050404 | 0.050404 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.23831 | 0.23831 | 0.23831 | 0.0 | 0.24 Other | | 0.0196 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164.00 ave 8164 max 8164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558922.0 ave 558922 max 558922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558922 Ave neighs/atom = 139.73050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.76694772034, Press = 0.89778818772255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22777.203 -22777.203 -22929.3 -22929.3 294.24125 294.24125 60597.852 60597.852 2038.3147 2038.3147 33000 -22780.047 -22780.047 -22930.379 -22930.379 290.82797 290.82797 60607.526 60607.526 1455.3271 1455.3271 Loop time of 101.854 on 1 procs for 1000 steps with 4000 atoms Performance: 0.848 ns/day, 28.293 hours/ns, 9.818 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.58 | 101.58 | 101.58 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070834 | 0.070834 | 0.070834 | 0.0 | 0.07 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.18141 | 0.18141 | 0.18141 | 0.0 | 0.18 Other | | 0.0194 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181.00 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558884.0 ave 558884 max 558884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558884 Ave neighs/atom = 139.72100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.810292075992, Press = 0.0569322439784969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22780.047 -22780.047 -22930.379 -22930.379 290.82797 290.82797 60607.526 60607.526 1455.3271 1455.3271 34000 -22778.451 -22778.451 -22927.799 -22927.799 288.92323 288.92323 60661.949 60661.949 -737.11871 -737.11871 Loop time of 108.542 on 1 procs for 1000 steps with 4000 atoms Performance: 0.796 ns/day, 30.151 hours/ns, 9.213 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.24 | 108.24 | 108.24 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051592 | 0.051592 | 0.051592 | 0.0 | 0.05 Output | 4.23e-05 | 4.23e-05 | 4.23e-05 | 0.0 | 0.00 Modify | 0.22626 | 0.22626 | 0.22626 | 0.0 | 0.21 Other | | 0.01949 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8165.00 ave 8165 max 8165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558820.0 ave 558820 max 558820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558820 Ave neighs/atom = 139.70500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.8660565091, Press = -0.251198664562743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22778.451 -22778.451 -22927.799 -22927.799 288.92323 288.92323 60661.949 60661.949 -737.11871 -737.11871 35000 -22776.257 -22776.257 -22925.626 -22925.626 288.9642 288.9642 60727.483 60727.483 -3442.6906 -3442.6906 Loop time of 100.444 on 1 procs for 1000 steps with 4000 atoms Performance: 0.860 ns/day, 27.901 hours/ns, 9.956 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.19 | 100.19 | 100.19 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050733 | 0.050733 | 0.050733 | 0.0 | 0.05 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.1847 | 0.1847 | 0.1847 | 0.0 | 0.18 Other | | 0.01938 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8148.00 ave 8148 max 8148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558834.0 ave 558834 max 558834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558834 Ave neighs/atom = 139.70850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.870471294341, Press = -0.0666098413433572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22776.257 -22776.257 -22925.626 -22925.626 288.9642 288.9642 60727.483 60727.483 -3442.6906 -3442.6906 36000 -22782.334 -22782.334 -22932.658 -22932.658 290.81168 290.81168 60647.577 60647.577 -711.10036 -711.10036 Loop time of 104.691 on 1 procs for 1000 steps with 4000 atoms Performance: 0.825 ns/day, 29.081 hours/ns, 9.552 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.38 | 104.38 | 104.38 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051039 | 0.051039 | 0.051039 | 0.0 | 0.05 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.24175 | 0.24175 | 0.24175 | 0.0 | 0.23 Other | | 0.01945 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8145.00 ave 8145 max 8145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558714.0 ave 558714 max 558714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558714 Ave neighs/atom = 139.67850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.836460354565, Press = 1.29407465402709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22782.334 -22782.334 -22932.658 -22932.658 290.81168 290.81168 60647.577 60647.577 -711.10036 -711.10036 37000 -22776.595 -22776.595 -22928.004 -22928.004 292.91109 292.91109 60661.113 60661.113 -653.79597 -653.79597 Loop time of 99.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.866 ns/day, 27.719 hours/ns, 10.021 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.486 | 99.486 | 99.486 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080758 | 0.080758 | 0.080758 | 0.0 | 0.08 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.18247 | 0.18247 | 0.18247 | 0.0 | 0.18 Other | | 0.04099 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8159.00 ave 8159 max 8159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558830.0 ave 558830 max 558830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558830 Ave neighs/atom = 139.70750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.78303504409, Press = 0.959598914651667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22776.595 -22776.595 -22928.004 -22928.004 292.91109 292.91109 60661.113 60661.113 -653.79597 -653.79597 38000 -22781.211 -22781.211 -22931.195 -22931.195 290.15402 290.15402 60630.656 60630.656 237.76285 237.76285 Loop time of 101.192 on 1 procs for 1000 steps with 4000 atoms Performance: 0.854 ns/day, 28.109 hours/ns, 9.882 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.88 | 100.88 | 100.88 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073378 | 0.073378 | 0.073378 | 0.0 | 0.07 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.22375 | 0.22375 | 0.22375 | 0.0 | 0.22 Other | | 0.01962 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160.00 ave 8160 max 8160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558752.0 ave 558752 max 558752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558752 Ave neighs/atom = 139.68800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.79322488256, Press = 1.2043249040018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22781.211 -22781.211 -22931.195 -22931.195 290.15402 290.15402 60630.656 60630.656 237.76285 237.76285 39000 -22775.521 -22775.521 -22927.224 -22927.224 293.48104 293.48104 60600.383 60600.383 2243.7295 2243.7295 Loop time of 95.9153 on 1 procs for 1000 steps with 4000 atoms Performance: 0.901 ns/day, 26.643 hours/ns, 10.426 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.614 | 95.614 | 95.614 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070232 | 0.070232 | 0.070232 | 0.0 | 0.07 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.21193 | 0.21193 | 0.21193 | 0.0 | 0.22 Other | | 0.01933 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8149.00 ave 8149 max 8149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558774.0 ave 558774 max 558774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558774 Ave neighs/atom = 139.69350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.813293540945, Press = 0.432734669551468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22775.521 -22775.521 -22927.224 -22927.224 293.48104 293.48104 60600.383 60600.383 2243.7295 2243.7295 40000 -22777.19 -22777.19 -22930.449 -22930.449 296.4905 296.4905 60579.217 60579.217 2833.1767 2833.1767 Loop time of 95.1138 on 1 procs for 1000 steps with 4000 atoms Performance: 0.908 ns/day, 26.420 hours/ns, 10.514 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.837 | 94.837 | 94.837 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071983 | 0.071983 | 0.071983 | 0.0 | 0.08 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.1838 | 0.1838 | 0.1838 | 0.0 | 0.19 Other | | 0.02083 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176.00 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558888.0 ave 558888 max 558888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558888 Ave neighs/atom = 139.72200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.843927970724, Press = 0.416632415425472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22777.19 -22777.19 -22930.449 -22930.449 296.4905 296.4905 60579.217 60579.217 2833.1767 2833.1767 41000 -22781.065 -22781.065 -22931.273 -22931.273 290.58748 290.58748 60632.16 60632.16 261.44174 261.44174 Loop time of 93.4439 on 1 procs for 1000 steps with 4000 atoms Performance: 0.925 ns/day, 25.957 hours/ns, 10.702 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.15 | 93.15 | 93.15 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071156 | 0.071156 | 0.071156 | 0.0 | 0.08 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.20317 | 0.20317 | 0.20317 | 0.0 | 0.22 Other | | 0.01954 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175.00 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558952.0 ave 558952 max 558952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558952 Ave neighs/atom = 139.73800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.895782115297, Press = 0.286543395433562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22781.065 -22781.065 -22931.273 -22931.273 290.58748 290.58748 60632.16 60632.16 261.44174 261.44174 42000 -22776.754 -22776.754 -22928.274 -22928.274 293.12646 293.12646 60637.769 60637.769 304.296 304.296 Loop time of 92.4462 on 1 procs for 1000 steps with 4000 atoms Performance: 0.935 ns/day, 25.679 hours/ns, 10.817 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.212 | 92.212 | 92.212 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050516 | 0.050516 | 0.050516 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16427 | 0.16427 | 0.16427 | 0.0 | 0.18 Other | | 0.01933 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177.00 ave 8177 max 8177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558898.0 ave 558898 max 558898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558898 Ave neighs/atom = 139.72450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.900174553347, Press = 1.06292431441451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22776.754 -22776.754 -22928.274 -22928.274 293.12646 293.12646 60637.769 60637.769 304.296 304.296 43000 -22777.492 -22777.492 -22928.562 -22928.562 292.25611 292.25611 60668.621 60668.621 -1191.048 -1191.048 Loop time of 94.2909 on 1 procs for 1000 steps with 4000 atoms Performance: 0.916 ns/day, 26.192 hours/ns, 10.605 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.017 | 94.017 | 94.017 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072231 | 0.072231 | 0.072231 | 0.0 | 0.08 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.18253 | 0.18253 | 0.18253 | 0.0 | 0.19 Other | | 0.0196 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168.00 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558778.0 ave 558778 max 558778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558778 Ave neighs/atom = 139.69450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.931209453964, Press = 1.89487296896499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22777.492 -22777.492 -22928.562 -22928.562 292.25611 292.25611 60668.621 60668.621 -1191.048 -1191.048 44000 -22782.627 -22782.627 -22933.118 -22933.118 291.13604 291.13604 60644.155 60644.155 -714.7303 -714.7303 Loop time of 95.2896 on 1 procs for 1000 steps with 4000 atoms Performance: 0.907 ns/day, 26.469 hours/ns, 10.494 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.993 | 94.993 | 94.993 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050647 | 0.050647 | 0.050647 | 0.0 | 0.05 Output | 5.89e-05 | 5.89e-05 | 5.89e-05 | 0.0 | 0.00 Modify | 0.20164 | 0.20164 | 0.20164 | 0.0 | 0.21 Other | | 0.04473 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8155.00 ave 8155 max 8155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558740.0 ave 558740 max 558740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558740 Ave neighs/atom = 139.68500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.91810524059, Press = 0.637227770946661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22782.627 -22782.627 -22933.118 -22933.118 291.13604 291.13604 60644.155 60644.155 -714.7303 -714.7303 45000 -22776.83 -22776.83 -22927.538 -22927.538 291.55544 291.55544 60670.972 60670.972 -1182.949 -1182.949 Loop time of 91.3545 on 1 procs for 1000 steps with 4000 atoms Performance: 0.946 ns/day, 25.376 hours/ns, 10.946 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.101 | 91.101 | 91.101 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070705 | 0.070705 | 0.070705 | 0.0 | 0.08 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.16258 | 0.16258 | 0.16258 | 0.0 | 0.18 Other | | 0.01992 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167.00 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558788.0 ave 558788 max 558788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558788 Ave neighs/atom = 139.69700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.904949317443, Press = 0.907284204059089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22776.83 -22776.83 -22927.538 -22927.538 291.55544 291.55544 60670.972 60670.972 -1182.949 -1182.949 46000 -22783.684 -22783.684 -22933.237 -22933.237 289.32123 289.32123 60549.012 60549.012 3797.7083 3797.7083 Loop time of 94.0932 on 1 procs for 1000 steps with 4000 atoms Performance: 0.918 ns/day, 26.137 hours/ns, 10.628 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.842 | 93.842 | 93.842 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070313 | 0.070313 | 0.070313 | 0.0 | 0.07 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.1613 | 0.1613 | 0.1613 | 0.0 | 0.17 Other | | 0.01932 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8147.00 ave 8147 max 8147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558710.0 ave 558710 max 558710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558710 Ave neighs/atom = 139.67750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.85097904012, Press = 1.43683811227526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22783.684 -22783.684 -22933.237 -22933.237 289.32123 289.32123 60549.012 60549.012 3797.7083 3797.7083 47000 -22778.649 -22778.649 -22930.198 -22930.198 293.18069 293.18069 60586.077 60586.077 2446.0958 2446.0958 Loop time of 92.8005 on 1 procs for 1000 steps with 4000 atoms Performance: 0.931 ns/day, 25.778 hours/ns, 10.776 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.549 | 92.549 | 92.549 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050752 | 0.050752 | 0.050752 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.18158 | 0.18158 | 0.18158 | 0.0 | 0.20 Other | | 0.01946 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170.00 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558972.0 ave 558972 max 558972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558972 Ave neighs/atom = 139.74300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.847902796821, Press = 0.919573507356628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22778.649 -22778.649 -22930.198 -22930.198 293.18069 293.18069 60586.077 60586.077 2446.0958 2446.0958 48000 -22777.209 -22777.209 -22928.327 -22928.327 292.34843 292.34843 60638.991 60638.991 214.28044 214.28044 Loop time of 96.2966 on 1 procs for 1000 steps with 4000 atoms Performance: 0.897 ns/day, 26.749 hours/ns, 10.385 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.024 | 96.024 | 96.024 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070772 | 0.070772 | 0.070772 | 0.0 | 0.07 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.18287 | 0.18287 | 0.18287 | 0.0 | 0.19 Other | | 0.01946 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168.00 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558902.0 ave 558902 max 558902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558902 Ave neighs/atom = 139.72550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.830065083889, Press = 1.09088987477939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -22777.209 -22777.209 -22928.327 -22928.327 292.34843 292.34843 60638.991 60638.991 214.28044 214.28044 49000 -22777.485 -22777.485 -22929.185 -22929.185 293.4734 293.4734 60656.4 60656.4 -643.95867 -643.95867 Loop time of 92.689 on 1 procs for 1000 steps with 4000 atoms Performance: 0.932 ns/day, 25.747 hours/ns, 10.789 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.437 | 92.437 | 92.437 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050264 | 0.050264 | 0.050264 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.18267 | 0.18267 | 0.18267 | 0.0 | 0.20 Other | | 0.01956 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166.00 ave 8166 max 8166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558806.0 ave 558806 max 558806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558806 Ave neighs/atom = 139.70150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.842627773405, Press = 0.371210329462223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -22777.485 -22777.485 -22929.185 -22929.185 293.4734 293.4734 60656.4 60656.4 -643.95867 -643.95867 50000 -22777.075 -22777.075 -22929.013 -22929.013 293.93459 293.93459 60733.494 60733.494 -4162.2045 -4162.2045 Loop time of 90.0953 on 1 procs for 1000 steps with 4000 atoms Performance: 0.959 ns/day, 25.026 hours/ns, 11.099 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.803 | 89.803 | 89.803 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050779 | 0.050779 | 0.050779 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.22245 | 0.22245 | 0.22245 | 0.0 | 0.25 Other | | 0.01939 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164.00 ave 8164 max 8164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558816.0 ave 558816 max 558816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558816 Ave neighs/atom = 139.70400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.849312089147, Press = 0.905307989145269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -22777.075 -22777.075 -22929.013 -22929.013 293.93459 293.93459 60733.494 60733.494 -4162.2045 -4162.2045 51000 -22780.975 -22780.975 -22930.878 -22930.878 289.99768 289.99768 60646.547 60646.547 -466.44821 -466.44821 Loop time of 80.4739 on 1 procs for 1000 steps with 4000 atoms Performance: 1.074 ns/day, 22.354 hours/ns, 12.426 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.243 | 80.243 | 80.243 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050264 | 0.050264 | 0.050264 | 0.0 | 0.06 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.16121 | 0.16121 | 0.16121 | 0.0 | 0.20 Other | | 0.01966 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8157.00 ave 8157 max 8157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558618.0 ave 558618 max 558618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558618 Ave neighs/atom = 139.65450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.885044663586, Press = 1.35289332096871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -22780.975 -22780.975 -22930.878 -22930.878 289.99768 289.99768 60646.547 60646.547 -466.44821 -466.44821 52000 -22776.676 -22776.676 -22928.709 -22928.709 294.11775 294.11775 60645.557 60645.557 -33.506156 -33.506156 Loop time of 78.8785 on 1 procs for 1000 steps with 4000 atoms Performance: 1.095 ns/day, 21.911 hours/ns, 12.678 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.648 | 78.648 | 78.648 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050092 | 0.050092 | 0.050092 | 0.0 | 0.06 Output | 4.96e-05 | 4.96e-05 | 4.96e-05 | 0.0 | 0.00 Modify | 0.16117 | 0.16117 | 0.16117 | 0.0 | 0.20 Other | | 0.01935 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181.00 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558864.0 ave 558864 max 558864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558864 Ave neighs/atom = 139.71600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.893416959464, Press = 1.12195883248141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -22776.676 -22776.676 -22928.709 -22928.709 294.11775 294.11775 60645.557 60645.557 -33.506156 -33.506156 53000 -22778.478 -22778.478 -22928.408 -22928.408 290.04984 290.04984 60647.533 60647.533 -285.9131 -285.9131 Loop time of 78.9811 on 1 procs for 1000 steps with 4000 atoms Performance: 1.094 ns/day, 21.939 hours/ns, 12.661 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.751 | 78.751 | 78.751 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050336 | 0.050336 | 0.050336 | 0.0 | 0.06 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16064 | 0.16064 | 0.16064 | 0.0 | 0.20 Other | | 0.01929 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176.00 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558846.0 ave 558846 max 558846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558846 Ave neighs/atom = 139.71150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.9240750797, Press = 1.71364803675529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -22778.478 -22778.478 -22928.408 -22928.408 290.04984 290.04984 60647.533 60647.533 -285.9131 -285.9131 54000 -22782.368 -22782.368 -22934.542 -22934.542 294.39035 294.39035 60636.284 60636.284 -520.4225 -520.4225 Loop time of 79.1115 on 1 procs for 1000 steps with 4000 atoms Performance: 1.092 ns/day, 21.975 hours/ns, 12.640 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.88 | 78.88 | 78.88 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050427 | 0.050427 | 0.050427 | 0.0 | 0.06 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.16151 | 0.16151 | 0.16151 | 0.0 | 0.20 Other | | 0.01937 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161.00 ave 8161 max 8161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558674.0 ave 558674 max 558674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558674 Ave neighs/atom = 139.66850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.930354281923, Press = 0.470379444343008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -22782.368 -22782.368 -22934.542 -22934.542 294.39035 294.39035 60636.284 60636.284 -520.4225 -520.4225 55000 -22777.508 -22777.508 -22929.245 -22929.245 293.54555 293.54555 60615.252 60615.252 1101.5381 1101.5381 Loop time of 78.8454 on 1 procs for 1000 steps with 4000 atoms Performance: 1.096 ns/day, 21.901 hours/ns, 12.683 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.613 | 78.613 | 78.613 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050375 | 0.050375 | 0.050375 | 0.0 | 0.06 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.16244 | 0.16244 | 0.16244 | 0.0 | 0.21 Other | | 0.01934 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162.00 ave 8162 max 8162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558842.0 ave 558842 max 558842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558842 Ave neighs/atom = 139.71050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.918207729507, Press = 0.418103255593473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -22777.508 -22777.508 -22929.245 -22929.245 293.54555 293.54555 60615.252 60615.252 1101.5381 1101.5381 56000 -22781.118 -22781.118 -22929.369 -22929.369 286.80279 286.80279 60703.635 60703.635 -3017.8676 -3017.8676 Loop time of 79.7114 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.142 hours/ns, 12.545 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.48 | 79.48 | 79.48 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050321 | 0.050321 | 0.050321 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16198 | 0.16198 | 0.16198 | 0.0 | 0.20 Other | | 0.01938 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179.00 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558748.0 ave 558748 max 558748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558748 Ave neighs/atom = 139.68700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.947734628394, Press = -0.232662921184611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -22781.118 -22781.118 -22929.369 -22929.369 286.80279 286.80279 60703.635 60703.635 -3017.8676 -3017.8676 57000 -22778.964 -22778.964 -22930.128 -22930.128 292.43698 292.43698 60665.833 60665.833 -1198.6439 -1198.6439 Loop time of 79.2996 on 1 procs for 1000 steps with 4000 atoms Performance: 1.090 ns/day, 22.028 hours/ns, 12.610 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.069 | 79.069 | 79.069 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050173 | 0.050173 | 0.050173 | 0.0 | 0.06 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.1611 | 0.1611 | 0.1611 | 0.0 | 0.20 Other | | 0.0193 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8149.00 ave 8149 max 8149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558760.0 ave 558760 max 558760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558760 Ave neighs/atom = 139.69000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.945955111686, Press = 0.788724939354982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -22778.964 -22778.964 -22930.128 -22930.128 292.43698 292.43698 60665.833 60665.833 -1198.6439 -1198.6439 58000 -22776.037 -22776.037 -22928.599 -22928.599 295.14176 295.14176 60630.124 60630.124 706.79104 706.79104 Loop time of 78.8099 on 1 procs for 1000 steps with 4000 atoms Performance: 1.096 ns/day, 21.892 hours/ns, 12.689 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.579 | 78.579 | 78.579 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050558 | 0.050558 | 0.050558 | 0.0 | 0.06 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.16107 | 0.16107 | 0.16107 | 0.0 | 0.20 Other | | 0.01935 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170.00 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558808.0 ave 558808 max 558808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558808 Ave neighs/atom = 139.70200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.948847635857, Press = 0.790860915270656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -22776.037 -22776.037 -22928.599 -22928.599 295.14176 295.14176 60630.124 60630.124 706.79104 706.79104 59000 -22784.392 -22784.392 -22933.137 -22933.137 287.75842 287.75842 60596.04 60596.04 1516.2437 1516.2437 Loop time of 78.4105 on 1 procs for 1000 steps with 4000 atoms Performance: 1.102 ns/day, 21.781 hours/ns, 12.753 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.18 | 78.18 | 78.18 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05049 | 0.05049 | 0.05049 | 0.0 | 0.06 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16051 | 0.16051 | 0.16051 | 0.0 | 0.20 Other | | 0.01916 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8139.00 ave 8139 max 8139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558766.0 ave 558766 max 558766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558766 Ave neighs/atom = 139.69150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.920968956197, Press = 0.911444129554683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -22784.392 -22784.392 -22933.137 -22933.137 287.75842 287.75842 60596.04 60596.04 1516.2437 1516.2437 60000 -22777.842 -22777.842 -22928.817 -22928.817 292.07235 292.07235 60625.551 60625.551 838.55589 838.55589 Loop time of 79.3071 on 1 procs for 1000 steps with 4000 atoms Performance: 1.089 ns/day, 22.030 hours/ns, 12.609 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.076 | 79.076 | 79.076 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050219 | 0.050219 | 0.050219 | 0.0 | 0.06 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16153 | 0.16153 | 0.16153 | 0.0 | 0.20 Other | | 0.01953 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8159.00 ave 8159 max 8159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558892.0 ave 558892 max 558892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558892 Ave neighs/atom = 139.72300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.940214760837, Press = 0.868147755831952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -22777.842 -22777.842 -22928.817 -22928.817 292.07235 292.07235 60625.551 60625.551 838.55589 838.55589 61000 -22774.422 -22774.422 -22929 -22929 299.04147 299.04147 60641.297 60641.297 113.86355 113.86355 Loop time of 79.5418 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.095 hours/ns, 12.572 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.31 | 79.31 | 79.31 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050398 | 0.050398 | 0.050398 | 0.0 | 0.06 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16143 | 0.16143 | 0.16143 | 0.0 | 0.20 Other | | 0.0203 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169.00 ave 8169 max 8169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558794.0 ave 558794 max 558794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558794 Ave neighs/atom = 139.69850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.960144536329, Press = 0.513390946077485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -22774.422 -22774.422 -22929 -22929 299.04147 299.04147 60641.297 60641.297 113.86355 113.86355 62000 -22781.532 -22781.532 -22933.104 -22933.104 293.22775 293.22775 60622.178 60622.178 384.61216 384.61216 Loop time of 78.724 on 1 procs for 1000 steps with 4000 atoms Performance: 1.098 ns/day, 21.868 hours/ns, 12.703 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.493 | 78.493 | 78.493 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050555 | 0.050555 | 0.050555 | 0.0 | 0.06 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16132 | 0.16132 | 0.16132 | 0.0 | 0.20 Other | | 0.01931 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170.00 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558866.0 ave 558866 max 558866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558866 Ave neighs/atom = 139.71650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.957415912777, Press = 0.641450146108759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -22781.532 -22781.532 -22933.104 -22933.104 293.22775 293.22775 60622.178 60622.178 384.61216 384.61216 63000 -22778.725 -22778.725 -22930.965 -22930.965 294.51946 294.51946 60613.189 60613.189 1122.3912 1122.3912 Loop time of 79.4716 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.075 hours/ns, 12.583 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.24 | 79.24 | 79.24 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050448 | 0.050448 | 0.050448 | 0.0 | 0.06 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.16181 | 0.16181 | 0.16181 | 0.0 | 0.20 Other | | 0.01937 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173.00 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558852.0 ave 558852 max 558852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558852 Ave neighs/atom = 139.71300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.968662433965, Press = 0.368279698975299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -22778.725 -22778.725 -22930.965 -22930.965 294.51946 294.51946 60613.189 60613.189 1122.3912 1122.3912 64000 -22775.192 -22775.192 -22928.782 -22928.782 297.13075 297.13075 60636.375 60636.375 430.83842 430.83842 Loop time of 79.34 on 1 procs for 1000 steps with 4000 atoms Performance: 1.089 ns/day, 22.039 hours/ns, 12.604 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.108 | 79.108 | 79.108 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050571 | 0.050571 | 0.050571 | 0.0 | 0.06 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.1616 | 0.1616 | 0.1616 | 0.0 | 0.20 Other | | 0.01946 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174.00 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558886.0 ave 558886 max 558886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558886 Ave neighs/atom = 139.72150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.966075209301, Press = 0.311284266105014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -22775.192 -22775.192 -22928.782 -22928.782 297.13075 297.13075 60636.375 60636.375 430.83842 430.83842 65000 -22778.197 -22778.197 -22930.592 -22930.592 294.81976 294.81976 60672.336 60672.336 -1475.5949 -1475.5949 Loop time of 79.4985 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.083 hours/ns, 12.579 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.267 | 79.267 | 79.267 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050221 | 0.050221 | 0.050221 | 0.0 | 0.06 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.16229 | 0.16229 | 0.16229 | 0.0 | 0.20 Other | | 0.01932 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160.00 ave 8160 max 8160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558814.0 ave 558814 max 558814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558814 Ave neighs/atom = 139.70350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.961430755965, Press = 0.219109270634361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -22778.197 -22778.197 -22930.592 -22930.592 294.81976 294.81976 60672.336 60672.336 -1475.5949 -1475.5949 66000 -22776.858 -22776.858 -22929.035 -22929.035 294.39742 294.39742 60646.544 60646.544 -155.44009 -155.44009 Loop time of 78.4857 on 1 procs for 1000 steps with 4000 atoms Performance: 1.101 ns/day, 21.802 hours/ns, 12.741 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.255 | 78.255 | 78.255 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05047 | 0.05047 | 0.05047 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16074 | 0.16074 | 0.16074 | 0.0 | 0.20 Other | | 0.01913 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162.00 ave 8162 max 8162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558824.0 ave 558824 max 558824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558824 Ave neighs/atom = 139.70600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.960680025027, Press = 0.510182873319596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -22776.858 -22776.858 -22929.035 -22929.035 294.39742 294.39742 60646.544 60646.544 -155.44009 -155.44009 67000 -22779.743 -22779.743 -22929.756 -22929.756 290.21202 290.21202 60586.748 60586.748 2562.3556 2562.3556 Loop time of 79.2249 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 22.007 hours/ns, 12.622 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.994 | 78.994 | 78.994 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049657 | 0.049657 | 0.049657 | 0.0 | 0.06 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.16159 | 0.16159 | 0.16159 | 0.0 | 0.20 Other | | 0.0193 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8149.00 ave 8149 max 8149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558852.0 ave 558852 max 558852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558852 Ave neighs/atom = 139.71300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.957308298182, Press = 0.299201113126147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -22779.743 -22779.743 -22929.756 -22929.756 290.21202 290.21202 60586.748 60586.748 2562.3556 2562.3556 68000 -22776.435 -22776.435 -22927.653 -22927.653 292.54212 292.54212 60632.866 60632.866 742.60195 742.60195 Loop time of 77.6822 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.578 hours/ns, 12.873 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.452 | 77.452 | 77.452 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050485 | 0.050485 | 0.050485 | 0.0 | 0.06 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.16084 | 0.16084 | 0.16084 | 0.0 | 0.21 Other | | 0.01916 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8156.00 ave 8156 max 8156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559024.0 ave 559024 max 559024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559024 Ave neighs/atom = 139.75600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.943259845955, Press = 0.486125387973633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -22776.435 -22776.435 -22927.653 -22927.653 292.54212 292.54212 60632.866 60632.866 742.60195 742.60195 69000 -22781.023 -22781.023 -22930.103 -22930.103 288.40566 288.40566 60680.864 60680.864 -1857.0547 -1857.0547 Loop time of 75.2239 on 1 procs for 1000 steps with 4000 atoms Performance: 1.149 ns/day, 20.896 hours/ns, 13.294 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75 | 75 | 75 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048628 | 0.048628 | 0.048628 | 0.0 | 0.06 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.15674 | 0.15674 | 0.15674 | 0.0 | 0.21 Other | | 0.01882 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153.00 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558778.0 ave 558778 max 558778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558778 Ave neighs/atom = 139.69450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.931551112181, Press = 0.309560424326442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -22781.023 -22781.023 -22930.103 -22930.103 288.40566 288.40566 60680.864 60680.864 -1857.0547 -1857.0547 70000 -22776.352 -22776.352 -22930.123 -22930.123 297.48098 297.48098 60638.05 60638.05 194.96066 194.96066 Loop time of 75.1803 on 1 procs for 1000 steps with 4000 atoms Performance: 1.149 ns/day, 20.883 hours/ns, 13.301 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.953 | 74.953 | 74.953 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04953 | 0.04953 | 0.04953 | 0.0 | 0.07 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.1593 | 0.1593 | 0.1593 | 0.0 | 0.21 Other | | 0.01869 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163.00 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558786.0 ave 558786 max 558786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558786 Ave neighs/atom = 139.69650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.936343400972, Press = 0.329875133641051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -22776.352 -22776.352 -22930.123 -22930.123 297.48098 297.48098 60638.05 60638.05 194.96066 194.96066 71000 -22780.566 -22780.566 -22930.094 -22930.094 289.27113 289.27113 60660.437 60660.437 -916.48243 -916.48243 Loop time of 74.8272 on 1 procs for 1000 steps with 4000 atoms Performance: 1.155 ns/day, 20.785 hours/ns, 13.364 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.604 | 74.604 | 74.604 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048714 | 0.048714 | 0.048714 | 0.0 | 0.07 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.15561 | 0.15561 | 0.15561 | 0.0 | 0.21 Other | | 0.01867 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166.00 ave 8166 max 8166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558770.0 ave 558770 max 558770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558770 Ave neighs/atom = 139.69250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.947479121412, Press = 0.729657554223305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -22780.566 -22780.566 -22930.094 -22930.094 289.27113 289.27113 60660.437 60660.437 -916.48243 -916.48243 72000 -22772.019 -22772.019 -22927.853 -22927.853 301.4707 301.4707 60679.099 60679.099 -1514.4234 -1514.4234 Loop time of 76.3287 on 1 procs for 1000 steps with 4000 atoms Performance: 1.132 ns/day, 21.202 hours/ns, 13.101 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.103 | 76.103 | 76.103 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049331 | 0.049331 | 0.049331 | 0.0 | 0.06 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.15778 | 0.15778 | 0.15778 | 0.0 | 0.21 Other | | 0.01885 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160.00 ave 8160 max 8160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558766.0 ave 558766 max 558766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558766 Ave neighs/atom = 139.69150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.957048994909, Press = 0.877227934471962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -22772.019 -22772.019 -22927.853 -22927.853 301.4707 301.4707 60679.099 60679.099 -1514.4234 -1514.4234 73000 -22777.939 -22777.939 -22929.038 -22929.038 292.31218 292.31218 60593.022 60593.022 2369.8189 2369.8189 Loop time of 76.7243 on 1 procs for 1000 steps with 4000 atoms Performance: 1.126 ns/day, 21.312 hours/ns, 13.034 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.498 | 76.498 | 76.498 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049142 | 0.049142 | 0.049142 | 0.0 | 0.06 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.15845 | 0.15845 | 0.15845 | 0.0 | 0.21 Other | | 0.01883 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8165.00 ave 8165 max 8165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558634.0 ave 558634 max 558634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558634 Ave neighs/atom = 139.65850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.988681284452, Press = 0.935810336646087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -22777.939 -22777.939 -22929.038 -22929.038 292.31218 292.31218 60593.022 60593.022 2369.8189 2369.8189 74000 -22774.111 -22774.111 -22924.857 -22924.857 291.62833 291.62833 60621.543 60621.543 1569.9824 1569.9824 Loop time of 76.0078 on 1 procs for 1000 steps with 4000 atoms Performance: 1.137 ns/day, 21.113 hours/ns, 13.157 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.781 | 75.781 | 75.781 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049188 | 0.049188 | 0.049188 | 0.0 | 0.06 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.15861 | 0.15861 | 0.15861 | 0.0 | 0.21 Other | | 0.01868 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169.00 ave 8169 max 8169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558866.0 ave 558866 max 558866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558866 Ave neighs/atom = 139.71650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.005236159684, Press = 0.394542595735997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -22774.111 -22774.111 -22924.857 -22924.857 291.62833 291.62833 60621.543 60621.543 1569.9824 1569.9824 75000 -22780.269 -22780.269 -22931.247 -22931.247 292.07642 292.07642 60681.285 60681.285 -2067.8603 -2067.8603 Loop time of 75.2156 on 1 procs for 1000 steps with 4000 atoms Performance: 1.149 ns/day, 20.893 hours/ns, 13.295 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.991 | 74.991 | 74.991 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048761 | 0.048761 | 0.048761 | 0.0 | 0.06 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.1567 | 0.1567 | 0.1567 | 0.0 | 0.21 Other | | 0.01866 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8156.00 ave 8156 max 8156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558732.0 ave 558732 max 558732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558732 Ave neighs/atom = 139.68300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.021617938765, Press = 0.305075868272246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -22780.269 -22780.269 -22931.247 -22931.247 292.07642 292.07642 60681.285 60681.285 -2067.8603 -2067.8603 76000 -22778.453 -22778.453 -22928.73 -22928.73 290.72186 290.72186 60688.03 60688.03 -2127.5083 -2127.5083 Loop time of 76.4867 on 1 procs for 1000 steps with 4000 atoms Performance: 1.130 ns/day, 21.246 hours/ns, 13.074 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.261 | 76.261 | 76.261 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048887 | 0.048887 | 0.048887 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.15806 | 0.15806 | 0.15806 | 0.0 | 0.21 Other | | 0.01883 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161.00 ave 8161 max 8161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558816.0 ave 558816 max 558816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558816 Ave neighs/atom = 139.70400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.018860316397, Press = 0.225922759422684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -22778.453 -22778.453 -22928.73 -22928.73 290.72186 290.72186 60688.03 60688.03 -2127.5083 -2127.5083 77000 -22779.324 -22779.324 -22929.81 -22929.81 291.12616 291.12616 60661.544 60661.544 -969.23919 -969.23919 Loop time of 75.2853 on 1 procs for 1000 steps with 4000 atoms Performance: 1.148 ns/day, 20.913 hours/ns, 13.283 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.061 | 75.061 | 75.061 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048719 | 0.048719 | 0.048719 | 0.0 | 0.06 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.15682 | 0.15682 | 0.15682 | 0.0 | 0.21 Other | | 0.01878 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168.00 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558686.0 ave 558686 max 558686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558686 Ave neighs/atom = 139.67150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.018714040195, Press = 0.407122191511766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -22779.324 -22779.324 -22929.81 -22929.81 291.12616 291.12616 60661.544 60661.544 -969.23919 -969.23919 78000 -22775.692 -22775.692 -22927.73 -22927.73 294.12821 294.12821 60640.705 60640.705 308.36851 308.36851 Loop time of 76.435 on 1 procs for 1000 steps with 4000 atoms Performance: 1.130 ns/day, 21.232 hours/ns, 13.083 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.208 | 76.208 | 76.208 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049494 | 0.049494 | 0.049494 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.15872 | 0.15872 | 0.15872 | 0.0 | 0.21 Other | | 0.01883 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164.00 ave 8164 max 8164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558738.0 ave 558738 max 558738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558738 Ave neighs/atom = 139.68450 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 60642.05116274 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0