# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.52000005543232*${_u_distance} variable latticeconst_converted equal 3.52000005543232*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52000005543232 Lattice spacing in x,y,z = 3.52 3.52 3.52 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000481129 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43614.2100604859 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2100604859/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2100604859/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2100604859/(1*1*${_u_distance}) variable V0_metal equal 43614.2100604859/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.2100604859*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.2100604859 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17648.467 -17648.467 -17800 -17800 293.15 293.15 43614.21 43614.21 3711.0529 3711.0529 1000 -17485.014 -17485.014 -17638.234 -17638.234 296.41317 296.41317 43868.43 43868.43 2229.8191 2229.8191 Loop time of 42.1608 on 1 procs for 1000 steps with 4000 atoms Performance: 2.049 ns/day, 11.711 hours/ns, 23.719 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.608 | 41.608 | 41.608 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092582 | 0.092582 | 0.092582 | 0.0 | 0.22 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.38895 | 0.38895 | 0.38895 | 0.0 | 0.92 Other | | 0.07139 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896000 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17485.014 -17485.014 -17638.234 -17638.234 296.41317 296.41317 43868.43 43868.43 2229.8191 2229.8191 2000 -17496.676 -17496.676 -17639.452 -17639.452 276.2097 276.2097 43877.837 43877.837 1313.1234 1313.1234 Loop time of 42.4547 on 1 procs for 1000 steps with 4000 atoms Performance: 2.035 ns/day, 11.793 hours/ns, 23.555 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.801 | 41.801 | 41.801 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073314 | 0.073314 | 0.073314 | 0.0 | 0.17 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.53872 | 0.53872 | 0.53872 | 0.0 | 1.27 Other | | 0.04154 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 854452 ave 854452 max 854452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854452 Ave neighs/atom = 213.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17496.676 -17496.676 -17639.452 -17639.452 276.2097 276.2097 43877.837 43877.837 1313.1234 1313.1234 3000 -17492.481 -17492.481 -17646.996 -17646.996 298.91914 298.91914 43891.988 43891.988 816.38546 816.38546 Loop time of 42.1695 on 1 procs for 1000 steps with 4000 atoms Performance: 2.049 ns/day, 11.714 hours/ns, 23.714 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.6 | 41.6 | 41.6 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093679 | 0.093679 | 0.093679 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41528 | 0.41528 | 0.41528 | 0.0 | 0.98 Other | | 0.06046 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 854188 ave 854188 max 854188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854188 Ave neighs/atom = 213.547 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17492.481 -17492.481 -17646.996 -17646.996 298.91914 298.91914 43891.988 43891.988 816.38546 816.38546 4000 -17492.184 -17492.184 -17648.005 -17648.005 301.44738 301.44738 43874.176 43874.176 1528.5691 1528.5691 Loop time of 41.7277 on 1 procs for 1000 steps with 4000 atoms Performance: 2.071 ns/day, 11.591 hours/ns, 23.965 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.175 | 41.175 | 41.175 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1331 | 0.1331 | 0.1331 | 0.0 | 0.32 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.37818 | 0.37818 | 0.37818 | 0.0 | 0.91 Other | | 0.04135 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 854152 ave 854152 max 854152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854152 Ave neighs/atom = 213.538 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17492.184 -17492.184 -17648.005 -17648.005 301.44738 301.44738 43874.176 43874.176 1528.5691 1528.5691 5000 -17495.758 -17495.758 -17646.85 -17646.85 292.29804 292.29804 43855.445 43855.445 2043.8559 2043.8559 Loop time of 42.9633 on 1 procs for 1000 steps with 4000 atoms Performance: 2.011 ns/day, 11.934 hours/ns, 23.276 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.218 | 42.218 | 42.218 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17341 | 0.17341 | 0.17341 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.51054 | 0.51054 | 0.51054 | 0.0 | 1.19 Other | | 0.06142 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 854408 ave 854408 max 854408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854408 Ave neighs/atom = 213.602 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.858918089786, Press = -242.541557294657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17495.758 -17495.758 -17646.85 -17646.85 292.29804 292.29804 43855.445 43855.445 2043.8559 2043.8559 6000 -17490.89 -17490.89 -17645.974 -17645.974 300.02063 300.02063 43839.387 43839.387 3008.6494 3008.6494 Loop time of 40.6702 on 1 procs for 1000 steps with 4000 atoms Performance: 2.124 ns/day, 11.297 hours/ns, 24.588 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.115 | 40.115 | 40.115 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1338 | 0.1338 | 0.1338 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37926 | 0.37926 | 0.37926 | 0.0 | 0.93 Other | | 0.04163 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 854842 ave 854842 max 854842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854842 Ave neighs/atom = 213.71 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.759910374434, Press = -31.6903784943354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17490.89 -17490.89 -17645.974 -17645.974 300.02063 300.02063 43839.387 43839.387 3008.6494 3008.6494 7000 -17497.007 -17497.007 -17648.667 -17648.667 293.39567 293.39567 43860.811 43860.811 1746.3811 1746.3811 Loop time of 40.7468 on 1 procs for 1000 steps with 4000 atoms Performance: 2.120 ns/day, 11.319 hours/ns, 24.542 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.078 | 40.078 | 40.078 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11227 | 0.11227 | 0.11227 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43452 | 0.43452 | 0.43452 | 0.0 | 1.07 Other | | 0.1216 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 855396 ave 855396 max 855396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 855396 Ave neighs/atom = 213.849 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.032075266304, Press = -19.4219170170681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17497.007 -17497.007 -17648.667 -17648.667 293.39567 293.39567 43860.811 43860.811 1746.3811 1746.3811 8000 -17493.114 -17493.114 -17643.549 -17643.549 291.02789 291.02789 43887.347 43887.347 1079.0878 1079.0878 Loop time of 40.3408 on 1 procs for 1000 steps with 4000 atoms Performance: 2.142 ns/day, 11.206 hours/ns, 24.789 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.732 | 39.732 | 39.732 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15353 | 0.15353 | 0.15353 | 0.0 | 0.38 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.39429 | 0.39429 | 0.39429 | 0.0 | 0.98 Other | | 0.06142 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 854636 ave 854636 max 854636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854636 Ave neighs/atom = 213.659 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.968246673989, Press = -10.3279750266445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17493.114 -17493.114 -17643.549 -17643.549 291.02789 291.02789 43887.347 43887.347 1079.0878 1079.0878 9000 -17498.73 -17498.73 -17649.82 -17649.82 292.29266 292.29266 43879.588 43879.588 1030.9093 1030.9093 Loop time of 41.7738 on 1 procs for 1000 steps with 4000 atoms Performance: 2.068 ns/day, 11.604 hours/ns, 23.938 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.213 | 41.213 | 41.213 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13323 | 0.13323 | 0.13323 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36638 | 0.36638 | 0.36638 | 0.0 | 0.88 Other | | 0.06135 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 854466 ave 854466 max 854466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854466 Ave neighs/atom = 213.617 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.685176654333, Press = -7.1934064414708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17498.73 -17498.73 -17649.82 -17649.82 292.29266 292.29266 43879.588 43879.588 1030.9093 1030.9093 10000 -17492.429 -17492.429 -17645.273 -17645.273 295.6863 295.6863 43890.916 43890.916 879.31461 879.31461 Loop time of 40.014 on 1 procs for 1000 steps with 4000 atoms Performance: 2.159 ns/day, 11.115 hours/ns, 24.991 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.565 | 39.565 | 39.565 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073167 | 0.073167 | 0.073167 | 0.0 | 0.18 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.29393 | 0.29393 | 0.29393 | 0.0 | 0.73 Other | | 0.08144 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 854372 ave 854372 max 854372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854372 Ave neighs/atom = 213.593 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.534972503438, Press = -7.73091636267576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17492.429 -17492.429 -17645.273 -17645.273 295.6863 295.6863 43890.916 43890.916 879.31461 879.31461 11000 -17492.733 -17492.733 -17643.683 -17643.683 292.02344 292.02344 43883.838 43883.838 1150.4169 1150.4169 Loop time of 41.1306 on 1 procs for 1000 steps with 4000 atoms Performance: 2.101 ns/day, 11.425 hours/ns, 24.313 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.631 | 40.631 | 40.631 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11348 | 0.11348 | 0.11348 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32508 | 0.32508 | 0.32508 | 0.0 | 0.79 Other | | 0.0615 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 853850 ave 853850 max 853850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853850 Ave neighs/atom = 213.463 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.692827258571, Press = -14.2091921851423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17492.733 -17492.733 -17643.683 -17643.683 292.02344 292.02344 43883.838 43883.838 1150.4169 1150.4169 12000 -17496.256 -17496.256 -17648.195 -17648.195 293.93749 293.93749 43885.841 43885.841 880.69873 880.69873 Loop time of 41.3656 on 1 procs for 1000 steps with 4000 atoms Performance: 2.089 ns/day, 11.490 hours/ns, 24.175 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.794 | 40.794 | 40.794 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11306 | 0.11306 | 0.11306 | 0.0 | 0.27 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.43717 | 0.43717 | 0.43717 | 0.0 | 1.06 Other | | 0.02137 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 853960 ave 853960 max 853960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853960 Ave neighs/atom = 213.49 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.72579888795, Press = -13.6395903809004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17496.256 -17496.256 -17648.195 -17648.195 293.93749 293.93749 43885.841 43885.841 880.69873 880.69873 13000 -17492.568 -17492.568 -17643.907 -17643.907 292.77539 292.77539 43907.481 43907.481 317.67952 317.67952 Loop time of 42.173 on 1 procs for 1000 steps with 4000 atoms Performance: 2.049 ns/day, 11.715 hours/ns, 23.712 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.614 | 41.614 | 41.614 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17364 | 0.17364 | 0.17364 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30418 | 0.30418 | 0.30418 | 0.0 | 0.72 Other | | 0.08149 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 854268 ave 854268 max 854268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854268 Ave neighs/atom = 213.567 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.708519473408, Press = -9.12278255468078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17492.568 -17492.568 -17643.907 -17643.907 292.77539 292.77539 43907.481 43907.481 317.67952 317.67952 14000 -17488.418 -17488.418 -17646.37 -17646.37 305.56775 305.56775 43922.839 43922.839 -313.91583 -313.91583 Loop time of 39.8482 on 1 procs for 1000 steps with 4000 atoms Performance: 2.168 ns/day, 11.069 hours/ns, 25.095 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.336 | 39.336 | 39.336 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093169 | 0.093169 | 0.093169 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35731 | 0.35731 | 0.35731 | 0.0 | 0.90 Other | | 0.06142 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 853494 ave 853494 max 853494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853494 Ave neighs/atom = 213.374 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.888937361114, Press = -6.79985702165532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17488.418 -17488.418 -17646.37 -17646.37 305.56775 305.56775 43922.839 43922.839 -313.91583 -313.91583 15000 -17495.289 -17495.289 -17647.118 -17647.118 293.7246 293.7246 43918.699 43918.699 -271.4174 -271.4174 Loop time of 37.6778 on 1 procs for 1000 steps with 4000 atoms Performance: 2.293 ns/day, 10.466 hours/ns, 26.541 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.139 | 37.139 | 37.139 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13355 | 0.13355 | 0.13355 | 0.0 | 0.35 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38387 | 0.38387 | 0.38387 | 0.0 | 1.02 Other | | 0.02137 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 853228 ave 853228 max 853228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853228 Ave neighs/atom = 213.307 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.039046946641, Press = -5.32293209019485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17495.289 -17495.289 -17647.118 -17647.118 293.7246 293.7246 43918.699 43918.699 -271.4174 -271.4174 16000 -17493.606 -17493.606 -17646.277 -17646.277 295.3528 295.3528 43929.898 43929.898 -705.74694 -705.74694 Loop time of 37.4656 on 1 procs for 1000 steps with 4000 atoms Performance: 2.306 ns/day, 10.407 hours/ns, 26.691 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.996 | 36.996 | 36.996 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073234 | 0.073234 | 0.073234 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37494 | 0.37494 | 0.37494 | 0.0 | 1.00 Other | | 0.02143 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 853416 ave 853416 max 853416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853416 Ave neighs/atom = 213.354 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.029643126352, Press = -4.84262893099273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17493.606 -17493.606 -17646.277 -17646.277 295.3528 295.3528 43929.898 43929.898 -705.74694 -705.74694 17000 -17497.395 -17497.395 -17646.862 -17646.862 289.15492 289.15492 43924.763 43924.763 -571.57266 -571.57266 Loop time of 37.3144 on 1 procs for 1000 steps with 4000 atoms Performance: 2.315 ns/day, 10.365 hours/ns, 26.799 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.804 | 36.804 | 36.804 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083649 | 0.083649 | 0.083649 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38535 | 0.38535 | 0.38535 | 0.0 | 1.03 Other | | 0.04146 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 853034 ave 853034 max 853034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853034 Ave neighs/atom = 213.258 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.934447028938, Press = -3.52525368226517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17497.395 -17497.395 -17646.862 -17646.862 289.15492 289.15492 43924.763 43924.763 -571.57266 -571.57266 18000 -17493.377 -17493.377 -17647.151 -17647.151 297.48599 297.48599 43937.991 43937.991 -1048.1225 -1048.1225 Loop time of 36.0787 on 1 procs for 1000 steps with 4000 atoms Performance: 2.395 ns/day, 10.022 hours/ns, 27.717 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.514 | 35.514 | 35.514 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094062 | 0.094062 | 0.094062 | 0.0 | 0.26 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.42894 | 0.42894 | 0.42894 | 0.0 | 1.19 Other | | 0.04143 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 853078 ave 853078 max 853078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853078 Ave neighs/atom = 213.269 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.921380047663, Press = -2.97447247412125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17493.377 -17493.377 -17647.151 -17647.151 297.48599 297.48599 43937.991 43937.991 -1048.1225 -1048.1225 19000 -17495.248 -17495.248 -17644.416 -17644.416 288.57594 288.57594 43938.253 43938.253 -1008.2211 -1008.2211 Loop time of 36.3022 on 1 procs for 1000 steps with 4000 atoms Performance: 2.380 ns/day, 10.084 hours/ns, 27.547 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.792 | 35.792 | 35.792 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073209 | 0.073209 | 0.073209 | 0.0 | 0.20 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.41535 | 0.41535 | 0.41535 | 0.0 | 1.14 Other | | 0.02176 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 852930 ave 852930 max 852930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852930 Ave neighs/atom = 213.232 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.808777880276, Press = -2.64212963103711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17495.248 -17495.248 -17644.416 -17644.416 288.57594 288.57594 43938.253 43938.253 -1008.2211 -1008.2211 20000 -17493.693 -17493.693 -17647.026 -17647.026 296.63357 296.63357 43960.104 43960.104 -1782.5214 -1782.5214 Loop time of 36.2034 on 1 procs for 1000 steps with 4000 atoms Performance: 2.387 ns/day, 10.057 hours/ns, 27.622 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.803 | 35.803 | 35.803 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083302 | 0.083302 | 0.083302 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27415 | 0.27415 | 0.27415 | 0.0 | 0.76 Other | | 0.04298 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 852718 ave 852718 max 852718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852718 Ave neighs/atom = 213.179 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.81339021173, Press = -3.06947509249415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17493.693 -17493.693 -17647.026 -17647.026 296.63357 296.63357 43960.104 43960.104 -1782.5214 -1782.5214 21000 -17497.159 -17497.159 -17648.031 -17648.031 291.87216 291.87216 43991.371 43991.371 -3122.9695 -3122.9695 Loop time of 36.0788 on 1 procs for 1000 steps with 4000 atoms Performance: 2.395 ns/day, 10.022 hours/ns, 27.717 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.55 | 35.55 | 35.55 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09314 | 0.09314 | 0.09314 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3541 | 0.3541 | 0.3541 | 0.0 | 0.98 Other | | 0.08166 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 852084 ave 852084 max 852084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852084 Ave neighs/atom = 213.021 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.690051246592, Press = -3.09893437160661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17497.159 -17497.159 -17648.031 -17648.031 291.87216 291.87216 43991.371 43991.371 -3122.9695 -3122.9695 22000 -17491.92 -17491.92 -17645.028 -17645.028 296.19747 296.19747 43973.904 43973.904 -2287.6211 -2287.6211 Loop time of 35.9805 on 1 procs for 1000 steps with 4000 atoms Performance: 2.401 ns/day, 9.995 hours/ns, 27.793 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.417 | 35.417 | 35.417 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12363 | 0.12363 | 0.12363 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41807 | 0.41807 | 0.41807 | 0.0 | 1.16 Other | | 0.02144 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 851524 ave 851524 max 851524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851524 Ave neighs/atom = 212.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.653643002762, Press = -1.2843996760969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17491.92 -17491.92 -17645.028 -17645.028 296.19747 296.19747 43973.904 43973.904 -2287.6211 -2287.6211 23000 -17498.045 -17498.045 -17648.646 -17648.646 291.34774 291.34774 43949.742 43949.742 -1546.1574 -1546.1574 Loop time of 36.077 on 1 procs for 1000 steps with 4000 atoms Performance: 2.395 ns/day, 10.021 hours/ns, 27.718 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.546 | 35.546 | 35.546 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18295 | 0.18295 | 0.18295 | 0.0 | 0.51 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.29597 | 0.29597 | 0.29597 | 0.0 | 0.82 Other | | 0.0519 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 851754 ave 851754 max 851754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851754 Ave neighs/atom = 212.939 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.604987764011, Press = -1.30044742249741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17498.045 -17498.045 -17648.646 -17648.646 291.34774 291.34774 43949.742 43949.742 -1546.1574 -1546.1574 24000 -17491.455 -17491.455 -17644.534 -17644.534 296.14226 296.14226 43952.779 43952.779 -1429.9813 -1429.9813 Loop time of 36.2955 on 1 procs for 1000 steps with 4000 atoms Performance: 2.380 ns/day, 10.082 hours/ns, 27.552 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.839 | 35.839 | 35.839 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11418 | 0.11418 | 0.11418 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30987 | 0.30987 | 0.30987 | 0.0 | 0.85 Other | | 0.03258 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 852528 ave 852528 max 852528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852528 Ave neighs/atom = 213.132 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.549370541854, Press = -1.31894947742837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17491.455 -17491.455 -17644.534 -17644.534 296.14226 296.14226 43952.779 43952.779 -1429.9813 -1429.9813 25000 -17491.897 -17491.897 -17645.771 -17645.771 297.6805 297.6805 43962.5 43962.5 -1941.7236 -1941.7236 Loop time of 34.5948 on 1 procs for 1000 steps with 4000 atoms Performance: 2.497 ns/day, 9.610 hours/ns, 28.906 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.155 | 34.155 | 34.155 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073383 | 0.073383 | 0.073383 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32511 | 0.32511 | 0.32511 | 0.0 | 0.94 Other | | 0.04176 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 852240 ave 852240 max 852240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852240 Ave neighs/atom = 213.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.561864218367, Press = -1.29028182387333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17491.897 -17491.897 -17645.771 -17645.771 297.6805 297.6805 43962.5 43962.5 -1941.7236 -1941.7236 26000 -17494.335 -17494.335 -17645.494 -17645.494 292.42826 292.42826 43970.654 43970.654 -2305.6239 -2305.6239 Loop time of 33.3693 on 1 procs for 1000 steps with 4000 atoms Performance: 2.589 ns/day, 9.269 hours/ns, 29.968 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.935 | 32.935 | 32.935 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12681 | 0.12681 | 0.12681 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28604 | 0.28604 | 0.28604 | 0.0 | 0.86 Other | | 0.02164 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 851910 ave 851910 max 851910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851910 Ave neighs/atom = 212.977 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.689654541905, Press = -0.803210448358991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17494.335 -17494.335 -17645.494 -17645.494 292.42826 292.42826 43970.654 43970.654 -2305.6239 -2305.6239 27000 -17488.942 -17488.942 -17642.613 -17642.613 297.28683 297.28683 43975.925 43975.925 -2245.7454 -2245.7454 Loop time of 32.1385 on 1 procs for 1000 steps with 4000 atoms Performance: 2.688 ns/day, 8.927 hours/ns, 31.115 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.739 | 31.739 | 31.739 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13283 | 0.13283 | 0.13283 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22507 | 0.22507 | 0.22507 | 0.0 | 0.70 Other | | 0.04139 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 851900 ave 851900 max 851900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851900 Ave neighs/atom = 212.975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.760304641447, Press = 0.0175109348629491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17488.942 -17488.942 -17642.613 -17642.613 297.28683 297.28683 43975.925 43975.925 -2245.7454 -2245.7454 28000 -17492.172 -17492.172 -17643.826 -17643.826 293.38539 293.38539 43942.35 43942.35 -1049.5224 -1049.5224 Loop time of 35.6474 on 1 procs for 1000 steps with 4000 atoms Performance: 2.424 ns/day, 9.902 hours/ns, 28.053 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.117 | 35.117 | 35.117 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093675 | 0.093675 | 0.093675 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37527 | 0.37527 | 0.37527 | 0.0 | 1.05 Other | | 0.06158 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 851606 ave 851606 max 851606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851606 Ave neighs/atom = 212.901 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.788522568884, Press = -0.00103918247942578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17492.172 -17492.172 -17643.826 -17643.826 293.38539 293.38539 43942.35 43942.35 -1049.5224 -1049.5224 29000 -17493.49 -17493.49 -17645.861 -17645.861 294.77178 294.77178 43927.862 43927.862 -523.82305 -523.82305 Loop time of 33.4072 on 1 procs for 1000 steps with 4000 atoms Performance: 2.586 ns/day, 9.280 hours/ns, 29.934 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.958 | 32.958 | 32.958 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11289 | 0.11289 | 0.11289 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31458 | 0.31458 | 0.31458 | 0.0 | 0.94 Other | | 0.02137 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 852708 ave 852708 max 852708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852708 Ave neighs/atom = 213.177 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.805266163719, Press = -0.295625354392788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17493.49 -17493.49 -17645.861 -17645.861 294.77178 294.77178 43927.862 43927.862 -523.82305 -523.82305 30000 -17494.997 -17494.997 -17648.33 -17648.33 296.63292 296.63292 43929.872 43929.872 -749.03215 -749.03215 Loop time of 31.2352 on 1 procs for 1000 steps with 4000 atoms Performance: 2.766 ns/day, 8.676 hours/ns, 32.015 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.885 | 30.885 | 30.885 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073482 | 0.073482 | 0.073482 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23541 | 0.23541 | 0.23541 | 0.0 | 0.75 Other | | 0.04159 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 853132 ave 853132 max 853132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853132 Ave neighs/atom = 213.283 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.792471460118, Press = 0.0789750284396909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17494.997 -17494.997 -17648.33 -17648.33 296.63292 296.63292 43929.872 43929.872 -749.03215 -749.03215 31000 -17493.093 -17493.093 -17647.005 -17647.005 297.75374 297.75374 43960.197 43960.197 -1903.36 -1903.36 Loop time of 34.5715 on 1 procs for 1000 steps with 4000 atoms Performance: 2.499 ns/day, 9.603 hours/ns, 28.926 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.173 | 34.173 | 34.173 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09297 | 0.09297 | 0.09297 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28384 | 0.28384 | 0.28384 | 0.0 | 0.82 Other | | 0.02128 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 853084 ave 853084 max 853084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853084 Ave neighs/atom = 213.271 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.773340615627, Press = 0.698052937527531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17493.093 -17493.093 -17647.005 -17647.005 297.75374 297.75374 43960.197 43960.197 -1903.36 -1903.36 32000 -17500.573 -17500.573 -17648.819 -17648.819 286.79112 286.79112 43952.906 43952.906 -1844.5244 -1844.5244 Loop time of 34.914 on 1 procs for 1000 steps with 4000 atoms Performance: 2.475 ns/day, 9.698 hours/ns, 28.642 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.36 | 34.36 | 34.36 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1346 | 0.1346 | 0.1346 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3778 | 0.3778 | 0.3778 | 0.0 | 1.08 Other | | 0.04181 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 851972 ave 851972 max 851972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851972 Ave neighs/atom = 212.993 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.711090721401, Press = 1.83562963879489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17500.573 -17500.573 -17648.819 -17648.819 286.79112 286.79112 43952.906 43952.906 -1844.5244 -1844.5244 33000 -17493.391 -17493.391 -17644.428 -17644.428 292.19021 292.19021 43932.606 43932.606 -771.95113 -771.95113 Loop time of 34.9896 on 1 procs for 1000 steps with 4000 atoms Performance: 2.469 ns/day, 9.719 hours/ns, 28.580 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.512 | 34.512 | 34.512 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11271 | 0.11271 | 0.11271 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34355 | 0.34355 | 0.34355 | 0.0 | 0.98 Other | | 0.02137 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 852284 ave 852284 max 852284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852284 Ave neighs/atom = 213.071 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.697856455047, Press = 0.764504279519954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17493.391 -17493.391 -17644.428 -17644.428 292.19021 292.19021 43932.606 43932.606 -771.95113 -771.95113 34000 -17496.681 -17496.681 -17648.581 -17648.581 293.85918 293.85918 43916.556 43916.556 -326.9134 -326.9134 Loop time of 33.3886 on 1 procs for 1000 steps with 4000 atoms Performance: 2.588 ns/day, 9.275 hours/ns, 29.950 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.011 | 33.011 | 33.011 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072954 | 0.072954 | 0.072954 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28378 | 0.28378 | 0.28378 | 0.0 | 0.85 Other | | 0.02126 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 852818 ave 852818 max 852818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852818 Ave neighs/atom = 213.204 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.724157149503, Press = 0.515448734027801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17496.681 -17496.681 -17648.581 -17648.581 293.85918 293.85918 43916.556 43916.556 -326.9134 -326.9134 35000 -17492.62 -17492.62 -17643.54 -17643.54 291.964 291.964 43911.529 43911.529 142.82562 142.82562 Loop time of 27.8663 on 1 procs for 1000 steps with 4000 atoms Performance: 3.101 ns/day, 7.741 hours/ns, 35.886 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.418 | 27.418 | 27.418 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14352 | 0.14352 | 0.14352 | 0.0 | 0.52 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26712 | 0.26712 | 0.26712 | 0.0 | 0.96 Other | | 0.0376 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 853328 ave 853328 max 853328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853328 Ave neighs/atom = 213.332 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.740477578427, Press = 0.467369549576706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17492.62 -17492.62 -17643.54 -17643.54 291.964 291.964 43911.529 43911.529 142.82562 142.82562 36000 -17494.558 -17494.558 -17648.564 -17648.564 297.93516 297.93516 43903.495 43903.495 168.61059 168.61059 Loop time of 31.3912 on 1 procs for 1000 steps with 4000 atoms Performance: 2.752 ns/day, 8.720 hours/ns, 31.856 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.913 | 30.913 | 30.913 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13329 | 0.13329 | 0.13329 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28501 | 0.28501 | 0.28501 | 0.0 | 0.91 Other | | 0.0598 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 853450 ave 853450 max 853450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853450 Ave neighs/atom = 213.363 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.80373056446, Press = 0.974597544501346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17494.558 -17494.558 -17648.564 -17648.564 297.93516 297.93516 43903.495 43903.495 168.61059 168.61059 37000 -17495.356 -17495.356 -17647.231 -17647.231 293.81173 293.81173 43865.276 43865.276 1755.7615 1755.7615 Loop time of 29.9405 on 1 procs for 1000 steps with 4000 atoms Performance: 2.886 ns/day, 8.317 hours/ns, 33.400 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.547 | 29.547 | 29.547 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052266 | 0.052266 | 0.052266 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30024 | 0.30024 | 0.30024 | 0.0 | 1.00 Other | | 0.04137 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 853734 ave 853734 max 853734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853734 Ave neighs/atom = 213.434 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.854955974553, Press = 2.14940225950382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17495.356 -17495.356 -17647.231 -17647.231 293.81173 293.81173 43865.276 43865.276 1755.7615 1755.7615 38000 -17489.105 -17489.105 -17641.764 -17641.764 295.33 295.33 43881.5 43881.5 1396.1997 1396.1997 Loop time of 30.6815 on 1 procs for 1000 steps with 4000 atoms Performance: 2.816 ns/day, 8.523 hours/ns, 32.593 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.304 | 30.304 | 30.304 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11287 | 0.11287 | 0.11287 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22368 | 0.22368 | 0.22368 | 0.0 | 0.73 Other | | 0.04135 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 854586 ave 854586 max 854586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854586 Ave neighs/atom = 213.647 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.893515968354, Press = 0.974786430761959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17489.105 -17489.105 -17641.764 -17641.764 295.33 295.33 43881.5 43881.5 1396.1997 1396.1997 39000 -17495.062 -17495.062 -17643.793 -17643.793 287.73172 287.73172 43882.813 43882.813 1173.3153 1173.3153 Loop time of 32.969 on 1 procs for 1000 steps with 4000 atoms Performance: 2.621 ns/day, 9.158 hours/ns, 30.332 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.551 | 32.551 | 32.551 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11262 | 0.11262 | 0.11262 | 0.0 | 0.34 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.24349 | 0.24349 | 0.24349 | 0.0 | 0.74 Other | | 0.06138 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 854482 ave 854482 max 854482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854482 Ave neighs/atom = 213.62 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.92259353684, Press = 0.554211978228049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17495.062 -17495.062 -17643.793 -17643.793 287.73172 287.73172 43882.813 43882.813 1173.3153 1173.3153 40000 -17493.381 -17493.381 -17642.996 -17642.996 289.44045 289.44045 43885.882 43885.882 1167.5595 1167.5595 Loop time of 31.9505 on 1 procs for 1000 steps with 4000 atoms Performance: 2.704 ns/day, 8.875 hours/ns, 31.298 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.503 | 31.503 | 31.503 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10265 | 0.10265 | 0.10265 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32374 | 0.32374 | 0.32374 | 0.0 | 1.01 Other | | 0.02141 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 854224 ave 854224 max 854224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854224 Ave neighs/atom = 213.556 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.943672681535, Press = 0.412910952310019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17493.381 -17493.381 -17642.996 -17642.996 289.44045 289.44045 43885.882 43885.882 1167.5595 1167.5595 41000 -17492.568 -17492.568 -17644.302 -17644.302 293.54036 293.54036 43889.542 43889.542 1029.4958 1029.4958 Loop time of 28.4874 on 1 procs for 1000 steps with 4000 atoms Performance: 3.033 ns/day, 7.913 hours/ns, 35.103 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.128 | 28.128 | 28.128 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052629 | 0.052629 | 0.052629 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28518 | 0.28518 | 0.28518 | 0.0 | 1.00 Other | | 0.02147 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 854170 ave 854170 max 854170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854170 Ave neighs/atom = 213.542 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.933445215602, Press = 0.314130817491667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17492.568 -17492.568 -17644.302 -17644.302 293.54036 293.54036 43889.542 43889.542 1029.4958 1029.4958 42000 -17499.819 -17499.819 -17645.852 -17645.852 282.51122 282.51122 43842.724 43842.724 2587.7652 2587.7652 Loop time of 39.1568 on 1 procs for 1000 steps with 4000 atoms Performance: 2.207 ns/day, 10.877 hours/ns, 25.538 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.59 | 38.59 | 38.59 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17341 | 0.17341 | 0.17341 | 0.0 | 0.44 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35486 | 0.35486 | 0.35486 | 0.0 | 0.91 Other | | 0.03809 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 854184 ave 854184 max 854184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854184 Ave neighs/atom = 213.546 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.897001563244, Press = 0.623146779350004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17499.819 -17499.819 -17645.852 -17645.852 282.51122 282.51122 43842.724 43842.724 2587.7652 2587.7652 43000 -17491.513 -17491.513 -17644.894 -17644.894 296.72668 296.72668 43834.842 43834.842 3149.3865 3149.3865 Loop time of 37.3122 on 1 procs for 1000 steps with 4000 atoms Performance: 2.316 ns/day, 10.364 hours/ns, 26.801 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.748 | 36.748 | 36.748 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11375 | 0.11375 | 0.11375 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33832 | 0.33832 | 0.33832 | 0.0 | 0.91 Other | | 0.1118 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 855344 ave 855344 max 855344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 855344 Ave neighs/atom = 213.836 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.881838352614, Press = 0.512487529910803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17491.513 -17491.513 -17644.894 -17644.894 296.72668 296.72668 43834.842 43834.842 3149.3865 3149.3865 44000 -17497.714 -17497.714 -17646.852 -17646.852 288.51696 288.51696 43874.154 43874.154 1403.282 1403.282 Loop time of 40.0047 on 1 procs for 1000 steps with 4000 atoms Performance: 2.160 ns/day, 11.112 hours/ns, 24.997 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.464 | 39.464 | 39.464 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13354 | 0.13354 | 0.13354 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36527 | 0.36527 | 0.36527 | 0.0 | 0.91 Other | | 0.04145 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 855348 ave 855348 max 855348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 855348 Ave neighs/atom = 213.837 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.844537593288, Press = -0.0468703964301812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17497.714 -17497.714 -17646.852 -17646.852 288.51696 288.51696 43874.154 43874.154 1403.282 1403.282 45000 -17493.339 -17493.339 -17645.774 -17645.774 294.89602 294.89602 43882.492 43882.492 1215.5903 1215.5903 Loop time of 40.0798 on 1 procs for 1000 steps with 4000 atoms Performance: 2.156 ns/day, 11.133 hours/ns, 24.950 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.44 | 39.44 | 39.44 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15373 | 0.15373 | 0.15373 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38443 | 0.38443 | 0.38443 | 0.0 | 0.96 Other | | 0.1015 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 854278 ave 854278 max 854278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854278 Ave neighs/atom = 213.57 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.858498459802, Press = -0.071273715108292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17493.339 -17493.339 -17645.774 -17645.774 294.89602 294.89602 43882.492 43882.492 1215.5903 1215.5903 46000 -17495.017 -17495.017 -17645.227 -17645.227 290.59083 290.59083 43870.783 43870.783 1647.8915 1647.8915 Loop time of 38.7549 on 1 procs for 1000 steps with 4000 atoms Performance: 2.229 ns/day, 10.765 hours/ns, 25.803 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.256 | 38.256 | 38.256 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13339 | 0.13339 | 0.13339 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32425 | 0.32425 | 0.32425 | 0.0 | 0.84 Other | | 0.04155 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 854262 ave 854262 max 854262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854262 Ave neighs/atom = 213.565 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.889482131285, Press = -0.319381359676332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17495.017 -17495.017 -17645.227 -17645.227 290.59083 290.59083 43870.783 43870.783 1647.8915 1647.8915 47000 -17493.518 -17493.518 -17645.838 -17645.838 294.6746 294.6746 43863.363 43863.363 1987.5354 1987.5354 Loop time of 38.523 on 1 procs for 1000 steps with 4000 atoms Performance: 2.243 ns/day, 10.701 hours/ns, 25.959 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.027 | 38.027 | 38.027 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15356 | 0.15356 | 0.15356 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3007 | 0.3007 | 0.3007 | 0.0 | 0.78 Other | | 0.04167 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 854472 ave 854472 max 854472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854472 Ave neighs/atom = 213.618 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.935897173814, Press = -0.372270594881904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17493.518 -17493.518 -17645.838 -17645.838 294.6746 294.6746 43863.363 43863.363 1987.5354 1987.5354 48000 -17491.894 -17491.894 -17641.99 -17641.99 290.3718 290.3718 43811.512 43811.512 4208.9437 4208.9437 Loop time of 37.2858 on 1 procs for 1000 steps with 4000 atoms Performance: 2.317 ns/day, 10.357 hours/ns, 26.820 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.773 | 36.773 | 36.773 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091818 | 0.091818 | 0.091818 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34951 | 0.34951 | 0.34951 | 0.0 | 0.94 Other | | 0.07151 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 854608 ave 854608 max 854608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854608 Ave neighs/atom = 213.652 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.93084643904, Press = -0.774849929150663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17491.894 -17491.894 -17641.99 -17641.99 290.3718 290.3718 43811.512 43811.512 4208.9437 4208.9437 49000 -17495.255 -17495.255 -17646.25 -17646.25 292.11104 292.11104 43866.094 43866.094 1817.9662 1817.9662 Loop time of 37.5848 on 1 procs for 1000 steps with 4000 atoms Performance: 2.299 ns/day, 10.440 hours/ns, 26.607 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.156 | 37.156 | 37.156 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11325 | 0.11325 | 0.11325 | 0.0 | 0.30 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.27423 | 0.27423 | 0.27423 | 0.0 | 0.73 Other | | 0.04146 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 856118 ave 856118 max 856118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 856118 Ave neighs/atom = 214.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.908925349002, Press = -0.761531269552265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17495.255 -17495.255 -17646.25 -17646.25 292.11104 292.11104 43866.094 43866.094 1817.9662 1817.9662 50000 -17493.39 -17493.39 -17645.051 -17645.051 293.39781 293.39781 43890.145 43890.145 938.93585 938.93585 Loop time of 37.726 on 1 procs for 1000 steps with 4000 atoms Performance: 2.290 ns/day, 10.479 hours/ns, 26.507 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.246 | 37.246 | 37.246 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093689 | 0.093689 | 0.093689 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36502 | 0.36502 | 0.36502 | 0.0 | 0.97 Other | | 0.02152 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 854602 ave 854602 max 854602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854602 Ave neighs/atom = 213.65 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.904691366598, Press = -0.472488959318902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17493.39 -17493.39 -17645.051 -17645.051 293.39781 293.39781 43890.145 43890.145 938.93585 938.93585 51000 -17493.134 -17493.134 -17644.355 -17644.355 292.54664 292.54664 43895.452 43895.452 752.83904 752.83904 Loop time of 37.8748 on 1 procs for 1000 steps with 4000 atoms Performance: 2.281 ns/day, 10.521 hours/ns, 26.403 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.476 | 37.476 | 37.476 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093608 | 0.093608 | 0.093608 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26401 | 0.26401 | 0.26401 | 0.0 | 0.70 Other | | 0.04145 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 853986 ave 853986 max 853986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853986 Ave neighs/atom = 213.496 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.919873993954, Press = -0.55448159255794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17493.134 -17493.134 -17644.355 -17644.355 292.54664 292.54664 43895.452 43895.452 752.83904 752.83904 52000 -17491.193 -17491.193 -17646.224 -17646.224 299.91746 299.91746 43883.196 43883.196 1293.7899 1293.7899 Loop time of 38.2842 on 1 procs for 1000 steps with 4000 atoms Performance: 2.257 ns/day, 10.634 hours/ns, 26.120 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.866 | 37.866 | 37.866 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11335 | 0.11335 | 0.11335 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22324 | 0.22324 | 0.22324 | 0.0 | 0.58 Other | | 0.08138 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 854148 ave 854148 max 854148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854148 Ave neighs/atom = 213.537 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.914595185341, Press = -0.816003549836364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17491.193 -17491.193 -17646.224 -17646.224 299.91746 299.91746 43883.196 43883.196 1293.7899 1293.7899 53000 -17491.915 -17491.915 -17645.438 -17645.438 297.00209 297.00209 43866.462 43866.462 1911.7704 1911.7704 Loop time of 41.3586 on 1 procs for 1000 steps with 4000 atoms Performance: 2.089 ns/day, 11.488 hours/ns, 24.179 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.846 | 40.846 | 40.846 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16632 | 0.16632 | 0.16632 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3251 | 0.3251 | 0.3251 | 0.0 | 0.79 Other | | 0.02152 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 854170 ave 854170 max 854170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854170 Ave neighs/atom = 213.542 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.909671848992, Press = -1.32395333263449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17491.915 -17491.915 -17645.438 -17645.438 297.00209 297.00209 43866.462 43866.462 1911.7704 1911.7704 54000 -17488.763 -17488.763 -17643.066 -17643.066 298.51014 298.51014 43885.681 43885.681 1133.1965 1133.1965 Loop time of 46.5908 on 1 procs for 1000 steps with 4000 atoms Performance: 1.854 ns/day, 12.942 hours/ns, 21.463 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.008 | 46.008 | 46.008 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19418 | 0.19418 | 0.19418 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34673 | 0.34673 | 0.34673 | 0.0 | 0.74 Other | | 0.04157 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 854634 ave 854634 max 854634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854634 Ave neighs/atom = 213.659 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.91858526871, Press = -1.16254313759912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17488.763 -17488.763 -17643.066 -17643.066 298.51014 298.51014 43885.681 43885.681 1133.1965 1133.1965 55000 -17494.077 -17494.077 -17643.318 -17643.318 288.71672 288.71672 43883.963 43883.963 1210.2902 1210.2902 Loop time of 45.8443 on 1 procs for 1000 steps with 4000 atoms Performance: 1.885 ns/day, 12.735 hours/ns, 21.813 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.249 | 45.249 | 45.249 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19371 | 0.19371 | 0.19371 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37042 | 0.37042 | 0.37042 | 0.0 | 0.81 Other | | 0.03152 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 854026 ave 854026 max 854026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854026 Ave neighs/atom = 213.506 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.93005731242, Press = -0.993064586028026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17494.077 -17494.077 -17643.318 -17643.318 288.71672 288.71672 43883.963 43883.963 1210.2902 1210.2902 56000 -17492.587 -17492.587 -17643.453 -17643.453 291.86038 291.86038 43889.657 43889.657 1106.1976 1106.1976 Loop time of 45.3995 on 1 procs for 1000 steps with 4000 atoms Performance: 1.903 ns/day, 12.611 hours/ns, 22.027 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.633 | 44.633 | 44.633 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21378 | 0.21378 | 0.21378 | 0.0 | 0.47 Output | 0.024204 | 0.024204 | 0.024204 | 0.0 | 0.05 Modify | 0.45422 | 0.45422 | 0.45422 | 0.0 | 1.00 Other | | 0.07396 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 854156 ave 854156 max 854156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854156 Ave neighs/atom = 213.539 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.899970977011, Press = -0.865952120107799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17492.587 -17492.587 -17643.453 -17643.453 291.86038 291.86038 43889.657 43889.657 1106.1976 1106.1976 57000 -17496.424 -17496.424 -17647.253 -17647.253 291.7886 291.7886 43895.018 43895.018 554.28875 554.28875 Loop time of 43.7598 on 1 procs for 1000 steps with 4000 atoms Performance: 1.974 ns/day, 12.156 hours/ns, 22.852 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.048 | 43.048 | 43.048 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21385 | 0.21385 | 0.21385 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43546 | 0.43546 | 0.43546 | 0.0 | 1.00 Other | | 0.06263 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 854070 ave 854070 max 854070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854070 Ave neighs/atom = 213.518 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.892460090979, Press = -0.971870508185818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17496.424 -17496.424 -17647.253 -17647.253 291.7886 291.7886 43895.018 43895.018 554.28875 554.28875 58000 -17492.608 -17492.608 -17642.928 -17642.928 290.8033 290.8033 43908.363 43908.363 303.61426 303.61426 Loop time of 40.9478 on 1 procs for 1000 steps with 4000 atoms Performance: 2.110 ns/day, 11.374 hours/ns, 24.421 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.337 | 40.337 | 40.337 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12373 | 0.12373 | 0.12373 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42543 | 0.42543 | 0.42543 | 0.0 | 1.04 Other | | 0.06165 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 854172 ave 854172 max 854172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854172 Ave neighs/atom = 213.543 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.854250656016, Press = -0.940962593217593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17492.608 -17492.608 -17642.928 -17642.928 290.8033 290.8033 43908.363 43908.363 303.61426 303.61426 59000 -17496.068 -17496.068 -17644.174 -17644.174 286.52091 286.52091 43911.507 43911.507 4.629087 4.629087 Loop time of 44.6285 on 1 procs for 1000 steps with 4000 atoms Performance: 1.936 ns/day, 12.397 hours/ns, 22.407 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.927 | 43.927 | 43.927 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19286 | 0.19286 | 0.19286 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44554 | 0.44554 | 0.44554 | 0.0 | 1.00 Other | | 0.06286 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 853600 ave 853600 max 853600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853600 Ave neighs/atom = 213.4 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.85719741249, Press = -0.630257263957026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17496.068 -17496.068 -17644.174 -17644.174 286.52091 286.52091 43911.507 43911.507 4.629087 4.629087 60000 -17492.773 -17492.773 -17645.725 -17645.725 295.89528 295.89528 43915.613 43915.613 -184.55832 -184.55832 Loop time of 42.3363 on 1 procs for 1000 steps with 4000 atoms Performance: 2.041 ns/day, 11.760 hours/ns, 23.620 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.656 | 41.656 | 41.656 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13406 | 0.13406 | 0.13406 | 0.0 | 0.32 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.43624 | 0.43624 | 0.43624 | 0.0 | 1.03 Other | | 0.1105 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 853374 ave 853374 max 853374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853374 Ave neighs/atom = 213.344 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.882461905601, Press = -0.420313352464848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17492.773 -17492.773 -17645.725 -17645.725 295.89528 295.89528 43915.613 43915.613 -184.55832 -184.55832 61000 -17493.083 -17493.083 -17643.61 -17643.61 291.20488 291.20488 43929.147 43929.147 -593.10886 -593.10886 Loop time of 40.6125 on 1 procs for 1000 steps with 4000 atoms Performance: 2.127 ns/day, 11.281 hours/ns, 24.623 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.127 | 40.127 | 40.127 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093061 | 0.093061 | 0.093061 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35063 | 0.35063 | 0.35063 | 0.0 | 0.86 Other | | 0.04133 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 853106 ave 853106 max 853106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853106 Ave neighs/atom = 213.276 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.900487996733, Press = -0.444853541212344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17493.083 -17493.083 -17643.61 -17643.61 291.20488 291.20488 43929.147 43929.147 -593.10886 -593.10886 62000 -17493.901 -17493.901 -17643.702 -17643.702 289.80029 289.80029 43961.079 43961.079 -1965.3525 -1965.3525 Loop time of 42.5193 on 1 procs for 1000 steps with 4000 atoms Performance: 2.032 ns/day, 11.811 hours/ns, 23.519 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.948 | 41.948 | 41.948 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15392 | 0.15392 | 0.15392 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33586 | 0.33586 | 0.33586 | 0.0 | 0.79 Other | | 0.08163 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 852878 ave 852878 max 852878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852878 Ave neighs/atom = 213.22 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.917559530015, Press = -0.925052844825257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17493.901 -17493.901 -17643.702 -17643.702 289.80029 289.80029 43961.079 43961.079 -1965.3525 -1965.3525 63000 -17494.538 -17494.538 -17645.239 -17645.239 291.54242 291.54242 43979.443 43979.443 -2675.4149 -2675.4149 Loop time of 41.8534 on 1 procs for 1000 steps with 4000 atoms Performance: 2.064 ns/day, 11.626 hours/ns, 23.893 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.353 | 41.353 | 41.353 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11339 | 0.11339 | 0.11339 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36595 | 0.36595 | 0.36595 | 0.0 | 0.87 Other | | 0.02141 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 851868 ave 851868 max 851868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851868 Ave neighs/atom = 212.967 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.952333622835, Press = -0.902061267906899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17494.538 -17494.538 -17645.239 -17645.239 291.54242 291.54242 43979.443 43979.443 -2675.4149 -2675.4149 64000 -17490.003 -17490.003 -17643.013 -17643.013 296.0074 296.0074 43955.355 43955.355 -1534.285 -1534.285 Loop time of 43.1088 on 1 procs for 1000 steps with 4000 atoms Performance: 2.004 ns/day, 11.975 hours/ns, 23.197 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.426 | 42.426 | 42.426 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17349 | 0.17349 | 0.17349 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4282 | 0.4282 | 0.4282 | 0.0 | 0.99 Other | | 0.08147 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 851472 ave 851472 max 851472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851472 Ave neighs/atom = 212.868 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.971978217446, Press = -0.51056187360225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17490.003 -17490.003 -17643.013 -17643.013 296.0074 296.0074 43955.355 43955.355 -1534.285 -1534.285 65000 -17492.869 -17492.869 -17644.342 -17644.342 293.03571 293.03571 43938.602 43938.602 -962.56939 -962.56939 Loop time of 37.1461 on 1 procs for 1000 steps with 4000 atoms Performance: 2.326 ns/day, 10.318 hours/ns, 26.921 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.646 | 36.646 | 36.646 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053421 | 0.053421 | 0.053421 | 0.0 | 0.14 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.40549 | 0.40549 | 0.40549 | 0.0 | 1.09 Other | | 0.04158 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 852412 ave 852412 max 852412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852412 Ave neighs/atom = 213.103 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.954890952704, Press = -0.273981916592926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17492.869 -17492.869 -17644.342 -17644.342 293.03571 293.03571 43938.602 43938.602 -962.56939 -962.56939 66000 -17494.578 -17494.578 -17646.157 -17646.157 293.24012 293.24012 43943.824 43943.824 -1336.4495 -1336.4495 Loop time of 38.4722 on 1 procs for 1000 steps with 4000 atoms Performance: 2.246 ns/day, 10.687 hours/ns, 25.993 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.957 | 37.957 | 37.957 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1245 | 0.1245 | 0.1245 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34939 | 0.34939 | 0.34939 | 0.0 | 0.91 Other | | 0.04132 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 852696 ave 852696 max 852696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852696 Ave neighs/atom = 213.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.977846925898, Press = -0.303590589758042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17494.578 -17494.578 -17646.157 -17646.157 293.24012 293.24012 43943.824 43943.824 -1336.4495 -1336.4495 67000 -17493.262 -17493.262 -17647.079 -17647.079 297.57037 297.57037 43984.914 43984.914 -2905.0741 -2905.0741 Loop time of 42.3594 on 1 procs for 1000 steps with 4000 atoms Performance: 2.040 ns/day, 11.767 hours/ns, 23.607 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.774 | 41.774 | 41.774 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089632 | 0.089632 | 0.089632 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45433 | 0.45433 | 0.45433 | 0.0 | 1.07 Other | | 0.0415 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 852626 ave 852626 max 852626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852626 Ave neighs/atom = 213.156 Neighbor list builds = 0 Dangerous builds = 0 if "${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 43913.1517947366 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0