# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.079688191413879*${_u_distance} variable latticeconst_converted equal 5.079688191413879*1 lattice bcc ${latticeconst_converted} lattice bcc 5.07968819141388 Lattice spacing in x,y,z = 5.07969 5.07969 5.07969 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (50.7969 50.7969 50.7969) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000212193 secs variable mass_converted equal 137.327*${_u_mass} variable mass_converted equal 137.327*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ba__MO_143487634619_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ba mass 1 ${mass_converted} mass 1 137.327 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 131072.373510382 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 131072.373510382/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 131072.373510382/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 131072.373510382/(1*1*${_u_distance}) variable V0_metal equal 131072.373510382/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 131072.373510382*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 131072.373510382 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 15.4338 ghost atom cutoff = 15.4338 binsize = 7.7169, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 15.4338 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -3158.4015 -3158.4015 -3234.1489 -3234.1489 293.15 293.15 131072.37 131072.37 617.27252 617.27252 1000 -3068.7427 -3068.7427 -3145.9807 -3145.9807 298.91929 298.91929 134879.3 134879.3 203.26532 203.26532 Loop time of 18.396 on 1 procs for 1000 steps with 2000 atoms Performance: 4.697 ns/day, 5.110 hours/ns, 54.360 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.079 | 18.079 | 18.079 | 0.0 | 98.28 Neigh | 0.087978 | 0.087978 | 0.087978 | 0.0 | 0.48 Comm | 0.038482 | 0.038482 | 0.038482 | 0.0 | 0.21 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.15855 | 0.15855 | 0.15855 | 0.0 | 0.86 Other | | 0.03225 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6226 ave 6226 max 6226 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: 463050 ave 463050 max 463050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463050 Ave neighs/atom = 231.525 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3068.7427 -3068.7427 -3145.9807 -3145.9807 298.91929 298.91929 134879.3 134879.3 203.26532 203.26532 2000 -3077.8032 -3077.8032 -3153.9145 -3153.9145 294.55845 294.55845 135197.28 135197.28 -156.5913 -156.5913 Loop time of 18.112 on 1 procs for 1000 steps with 2000 atoms Performance: 4.770 ns/day, 5.031 hours/ns, 55.212 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.808 | 17.808 | 17.808 | 0.0 | 98.32 Neigh | 0.10458 | 0.10458 | 0.10458 | 0.0 | 0.58 Comm | 0.037999 | 0.037999 | 0.037999 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14954 | 0.14954 | 0.14954 | 0.0 | 0.83 Other | | 0.01227 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6284 ave 6284 max 6284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466638 ave 466638 max 466638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466638 Ave neighs/atom = 233.319 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -3077.8032 -3077.8032 -3153.9145 -3153.9145 294.55845 294.55845 135197.28 135197.28 -156.5913 -156.5913 3000 -3078.5843 -3078.5843 -3154.1602 -3154.1602 292.48633 292.48633 134978.08 134978.08 -35.485379 -35.485379 Loop time of 17.4774 on 1 procs for 1000 steps with 2000 atoms Performance: 4.944 ns/day, 4.855 hours/ns, 57.217 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.181 | 17.181 | 17.181 | 0.0 | 98.31 Neigh | 0.1278 | 0.1278 | 0.1278 | 0.0 | 0.73 Comm | 0.057474 | 0.057474 | 0.057474 | 0.0 | 0.33 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.078651 | 0.078651 | 0.078651 | 0.0 | 0.45 Other | | 0.03214 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466084 ave 466084 max 466084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466084 Ave neighs/atom = 233.042 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -3078.5843 -3078.5843 -3154.1602 -3154.1602 292.48633 292.48633 134978.08 134978.08 -35.485379 -35.485379 4000 -3077.1338 -3077.1338 -3154.582 -3154.582 299.73252 299.73252 134793.28 134793.28 81.746088 81.746088 Loop time of 17.5935 on 1 procs for 1000 steps with 2000 atoms Performance: 4.911 ns/day, 4.887 hours/ns, 56.839 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.302 | 17.302 | 17.302 | 0.0 | 98.35 Neigh | 0.10283 | 0.10283 | 0.10283 | 0.0 | 0.58 Comm | 0.077502 | 0.077502 | 0.077502 | 0.0 | 0.44 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.098668 | 0.098668 | 0.098668 | 0.0 | 0.56 Other | | 0.01206 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6340 ave 6340 max 6340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467260 ave 467260 max 467260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467260 Ave neighs/atom = 233.63 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -3077.1338 -3077.1338 -3154.582 -3154.582 299.73252 299.73252 134793.28 134793.28 81.746088 81.746088 5000 -3077.8635 -3077.8635 -3155.374 -3155.374 299.97358 299.97358 134620.83 134620.83 160.06412 160.06412 Loop time of 15.9647 on 1 procs for 1000 steps with 2000 atoms Performance: 5.412 ns/day, 4.435 hours/ns, 62.638 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.64 | 15.64 | 15.64 | 0.0 | 97.97 Neigh | 0.11643 | 0.11643 | 0.11643 | 0.0 | 0.73 Comm | 0.057122 | 0.057122 | 0.057122 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11883 | 0.11883 | 0.11883 | 0.0 | 0.74 Other | | 0.03191 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6319 ave 6319 max 6319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470954 ave 470954 max 470954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470954 Ave neighs/atom = 235.477 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 300.54104248826, Press = 133.582596089519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -3077.8635 -3077.8635 -3155.374 -3155.374 299.97358 299.97358 134620.83 134620.83 160.06412 160.06412 6000 -3078.3988 -3078.3988 -3154.8484 -3154.8484 295.86759 295.86759 135085.36 135085.36 -124.71152 -124.71152 Loop time of 17.4522 on 1 procs for 1000 steps with 2000 atoms Performance: 4.951 ns/day, 4.848 hours/ns, 57.299 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.151 | 17.151 | 17.151 | 0.0 | 98.27 Neigh | 0.048905 | 0.048905 | 0.048905 | 0.0 | 0.28 Comm | 0.077563 | 0.077563 | 0.077563 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16257 | 0.16257 | 0.16257 | 0.0 | 0.93 Other | | 0.01209 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6230 ave 6230 max 6230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469922 ave 469922 max 469922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469922 Ave neighs/atom = 234.961 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.264531035813, Press = 21.0728458878213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -3078.3988 -3078.3988 -3154.8484 -3154.8484 295.86759 295.86759 135085.36 135085.36 -124.71152 -124.71152 7000 -3078.9502 -3078.9502 -3154.4268 -3154.4268 292.10257 292.10257 135390.02 135390.02 -295.31385 -295.31385 Loop time of 15.936 on 1 procs for 1000 steps with 2000 atoms Performance: 5.422 ns/day, 4.427 hours/ns, 62.751 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.523 | 15.523 | 15.523 | 0.0 | 97.41 Neigh | 0.13031 | 0.13031 | 0.13031 | 0.0 | 0.82 Comm | 0.077724 | 0.077724 | 0.077724 | 0.0 | 0.49 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19228 | 0.19228 | 0.19228 | 0.0 | 1.21 Other | | 0.01224 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6331 ave 6331 max 6331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465180 ave 465180 max 465180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465180 Ave neighs/atom = 232.59 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.130525034886, Press = 1.08511447042132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -3078.9502 -3078.9502 -3154.4268 -3154.4268 292.10257 292.10257 135390.02 135390.02 -295.31385 -295.31385 8000 -3081.8759 -3081.8759 -3156.7625 -3156.7625 289.81878 289.81878 134788.33 134788.33 27.693989 27.693989 Loop time of 17.4714 on 1 procs for 1000 steps with 2000 atoms Performance: 4.945 ns/day, 4.853 hours/ns, 57.236 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.226 | 17.226 | 17.226 | 0.0 | 98.59 Neigh | 0.053945 | 0.053945 | 0.053945 | 0.0 | 0.31 Comm | 0.037528 | 0.037528 | 0.037528 | 0.0 | 0.21 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14199 | 0.14199 | 0.14199 | 0.0 | 0.81 Other | | 0.01199 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6331 ave 6331 max 6331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469930 ave 469930 max 469930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469930 Ave neighs/atom = 234.965 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.011685290425, Press = 0.611495022811222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -3081.8759 -3081.8759 -3156.7625 -3156.7625 289.81878 289.81878 134788.33 134788.33 27.693989 27.693989 9000 -3081.8759 -3081.8759 -3157.5929 -3157.5929 293.0328 293.0328 134642.15 134642.15 87.777111 87.777111 Loop time of 18.254 on 1 procs for 1000 steps with 2000 atoms Performance: 4.733 ns/day, 5.071 hours/ns, 54.782 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.933 | 17.933 | 17.933 | 0.0 | 98.24 Neigh | 0.088217 | 0.088217 | 0.088217 | 0.0 | 0.48 Comm | 0.077778 | 0.077778 | 0.077778 | 0.0 | 0.43 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14276 | 0.14276 | 0.14276 | 0.0 | 0.78 Other | | 0.01227 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6260 ave 6260 max 6260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468200 ave 468200 max 468200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468200 Ave neighs/atom = 234.1 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.371964995087, Press = 2.02223234582333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -3081.8759 -3081.8759 -3157.5929 -3157.5929 293.0328 293.0328 134642.15 134642.15 87.777111 87.777111 10000 -3079.8219 -3079.8219 -3155.5556 -3155.5556 293.09742 293.09742 134878.28 134878.28 -20.886364 -20.886364 Loop time of 16.8781 on 1 procs for 1000 steps with 2000 atoms Performance: 5.119 ns/day, 4.688 hours/ns, 59.249 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.612 | 16.612 | 16.612 | 0.0 | 98.42 Neigh | 0.05447 | 0.05447 | 0.05447 | 0.0 | 0.32 Comm | 0.077383 | 0.077383 | 0.077383 | 0.0 | 0.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12216 | 0.12216 | 0.12216 | 0.0 | 0.72 Other | | 0.012 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6357 ave 6357 max 6357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469050 ave 469050 max 469050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469050 Ave neighs/atom = 234.525 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.228038657483, Press = 3.29640655312531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -3079.8219 -3079.8219 -3155.5556 -3155.5556 293.09742 293.09742 134878.28 134878.28 -20.886364 -20.886364 11000 -3079.3272 -3079.3272 -3155.3935 -3155.3935 294.38449 294.38449 135257.69 135257.69 -240.26936 -240.26936 Loop time of 15.9359 on 1 procs for 1000 steps with 2000 atoms Performance: 5.422 ns/day, 4.427 hours/ns, 62.751 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.604 | 15.604 | 15.604 | 0.0 | 97.92 Neigh | 0.10665 | 0.10665 | 0.10665 | 0.0 | 0.67 Comm | 0.038014 | 0.038014 | 0.038014 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13459 | 0.13459 | 0.13459 | 0.0 | 0.84 Other | | 0.05228 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6401 ave 6401 max 6401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471526 ave 471526 max 471526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471526 Ave neighs/atom = 235.763 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.026775021668, Press = 1.3491407363972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -3079.3272 -3079.3272 -3155.3935 -3155.3935 294.38449 294.38449 135257.69 135257.69 -240.26936 -240.26936 12000 -3079.4702 -3079.4702 -3153.667 -3153.667 287.14951 287.14951 134945.58 134945.58 -35.901732 -35.901732 Loop time of 15.8663 on 1 procs for 1000 steps with 2000 atoms Performance: 5.445 ns/day, 4.407 hours/ns, 63.027 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.507 | 15.507 | 15.507 | 0.0 | 97.73 Neigh | 0.12491 | 0.12491 | 0.12491 | 0.0 | 0.79 Comm | 0.038615 | 0.038615 | 0.038615 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12353 | 0.12353 | 0.12353 | 0.0 | 0.78 Other | | 0.07241 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6267 ave 6267 max 6267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465122 ave 465122 max 465122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465122 Ave neighs/atom = 232.561 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.068990997865, Press = -1.56654391570381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -3079.4702 -3079.4702 -3153.667 -3153.667 287.14951 287.14951 134945.58 134945.58 -35.901732 -35.901732 13000 -3077.2684 -3077.2684 -3153.3633 -3153.3633 294.49523 294.49523 134339.77 134339.77 364.48219 364.48219 Loop time of 16.2875 on 1 procs for 1000 steps with 2000 atoms Performance: 5.305 ns/day, 4.524 hours/ns, 61.397 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.952 | 15.952 | 15.952 | 0.0 | 97.94 Neigh | 0.11996 | 0.11996 | 0.11996 | 0.0 | 0.74 Comm | 0.03792 | 0.03792 | 0.03792 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16546 | 0.16546 | 0.16546 | 0.0 | 1.02 Other | | 0.01229 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6471 ave 6471 max 6471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472132 ave 472132 max 472132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472132 Ave neighs/atom = 236.066 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.230161094272, Press = 0.691651847026428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -3077.2684 -3077.2684 -3153.3633 -3153.3633 294.49523 294.49523 134339.77 134339.77 364.48219 364.48219 14000 -3077.5664 -3077.5664 -3155.252 -3155.252 300.65121 300.65121 134784.7 134784.7 56.93108 56.93108 Loop time of 15.4331 on 1 procs for 1000 steps with 2000 atoms Performance: 5.598 ns/day, 4.287 hours/ns, 64.796 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.142 | 15.142 | 15.142 | 0.0 | 98.11 Neigh | 0.11758 | 0.11758 | 0.11758 | 0.0 | 0.76 Comm | 0.038288 | 0.038288 | 0.038288 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.12322 | 0.12322 | 0.12322 | 0.0 | 0.80 Other | | 0.01244 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6354 ave 6354 max 6354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471152 ave 471152 max 471152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471152 Ave neighs/atom = 235.576 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.21325614159, Press = 1.85637467110579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -3077.5664 -3077.5664 -3155.252 -3155.252 300.65121 300.65121 134784.7 134784.7 56.93108 56.93108 15000 -3080.8726 -3080.8726 -3156.127 -3156.127 291.24245 291.24245 135107.37 135107.37 -173.19559 -173.19559 Loop time of 14.4321 on 1 procs for 1000 steps with 2000 atoms Performance: 5.987 ns/day, 4.009 hours/ns, 69.290 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.121 | 14.121 | 14.121 | 0.0 | 97.84 Neigh | 0.13782 | 0.13782 | 0.13782 | 0.0 | 0.95 Comm | 0.038073 | 0.038073 | 0.038073 | 0.0 | 0.26 Output | 0.020077 | 0.020077 | 0.020077 | 0.0 | 0.14 Modify | 0.10314 | 0.10314 | 0.10314 | 0.0 | 0.71 Other | | 0.01222 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6278 ave 6278 max 6278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468708 ave 468708 max 468708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468708 Ave neighs/atom = 234.354 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.0212402925, Press = 1.47718041458093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -3080.8726 -3080.8726 -3156.127 -3156.127 291.24245 291.24245 135107.37 135107.37 -173.19559 -173.19559 16000 -3078.6294 -3078.6294 -3155.0378 -3155.0378 295.70807 295.70807 135113.09 135113.09 -150.22352 -150.22352 Loop time of 12.9128 on 1 procs for 1000 steps with 2000 atoms Performance: 6.691 ns/day, 3.587 hours/ns, 77.442 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.641 | 12.641 | 12.641 | 0.0 | 97.89 Neigh | 0.077796 | 0.077796 | 0.077796 | 0.0 | 0.60 Comm | 0.037832 | 0.037832 | 0.037832 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14427 | 0.14427 | 0.14427 | 0.0 | 1.12 Other | | 0.0123 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6304 ave 6304 max 6304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471138 ave 471138 max 471138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471138 Ave neighs/atom = 235.569 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.889065524155, Press = 0.163826122744347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -3078.6294 -3078.6294 -3155.0378 -3155.0378 295.70807 295.70807 135113.09 135113.09 -150.22352 -150.22352 17000 -3079.7007 -3079.7007 -3154.9726 -3154.9726 291.30999 291.30999 134618.85 134618.85 142.1737 142.1737 Loop time of 12.7906 on 1 procs for 1000 steps with 2000 atoms Performance: 6.755 ns/day, 3.553 hours/ns, 78.182 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.52 | 12.52 | 12.52 | 0.0 | 97.89 Neigh | 0.077394 | 0.077394 | 0.077394 | 0.0 | 0.61 Comm | 0.038091 | 0.038091 | 0.038091 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14252 | 0.14252 | 0.14252 | 0.0 | 1.11 Other | | 0.01227 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6341 ave 6341 max 6341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468498 ave 468498 max 468498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468498 Ave neighs/atom = 234.249 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.839247562232, Press = 0.309762296657707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -3079.7007 -3079.7007 -3154.9726 -3154.9726 291.30999 291.30999 134618.85 134618.85 142.1737 142.1737 18000 -3079.623 -3079.623 -3157.0028 -3157.0028 299.4681 299.4681 134405.54 134405.54 260.31511 260.31511 Loop time of 11.7351 on 1 procs for 1000 steps with 2000 atoms Performance: 7.363 ns/day, 3.260 hours/ns, 85.215 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.46 | 11.46 | 11.46 | 0.0 | 97.66 Neigh | 0.06337 | 0.06337 | 0.06337 | 0.0 | 0.54 Comm | 0.057508 | 0.057508 | 0.057508 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14196 | 0.14196 | 0.14196 | 0.0 | 1.21 Other | | 0.01203 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6338 ave 6338 max 6338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472872 ave 472872 max 472872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472872 Ave neighs/atom = 236.436 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.836409292538, Press = 1.67292849993805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -3079.623 -3079.623 -3157.0028 -3157.0028 299.4681 299.4681 134405.54 134405.54 260.31511 260.31511 19000 -3081.8212 -3081.8212 -3156.3196 -3156.3196 288.31623 288.31623 135166.07 135166.07 -211.29234 -211.29234 Loop time of 14.0545 on 1 procs for 1000 steps with 2000 atoms Performance: 6.147 ns/day, 3.904 hours/ns, 71.151 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.778 | 13.778 | 13.778 | 0.0 | 98.04 Neigh | 0.081587 | 0.081587 | 0.081587 | 0.0 | 0.58 Comm | 0.078472 | 0.078472 | 0.078472 | 0.0 | 0.56 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10358 | 0.10358 | 0.10358 | 0.0 | 0.74 Other | | 0.01238 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6373 ave 6373 max 6373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 473714 ave 473714 max 473714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473714 Ave neighs/atom = 236.857 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.797606490389, Press = 1.82802397418661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -3081.8212 -3081.8212 -3156.3196 -3156.3196 288.31623 288.31623 135166.07 135166.07 -211.29234 -211.29234 20000 -3081.7409 -3081.7409 -3157.1609 -3157.1609 291.88296 291.88296 135072.43 135072.43 -181.92632 -181.92632 Loop time of 13.2874 on 1 procs for 1000 steps with 2000 atoms Performance: 6.502 ns/day, 3.691 hours/ns, 75.259 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.997 | 12.997 | 12.997 | 0.0 | 97.81 Neigh | 0.078723 | 0.078723 | 0.078723 | 0.0 | 0.59 Comm | 0.077651 | 0.077651 | 0.077651 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10232 | 0.10232 | 0.10232 | 0.0 | 0.77 Other | | 0.03219 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6314 ave 6314 max 6314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468726 ave 468726 max 468726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468726 Ave neighs/atom = 234.363 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.788259788199, Press = 0.406997721647391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -3081.7409 -3081.7409 -3157.1609 -3157.1609 291.88296 291.88296 135072.43 135072.43 -181.92632 -181.92632 21000 -3079.4316 -3079.4316 -3154.8617 -3154.8617 291.92232 291.92232 134803.81 134803.81 34.725073 34.725073 Loop time of 12.7738 on 1 procs for 1000 steps with 2000 atoms Performance: 6.764 ns/day, 3.548 hours/ns, 78.285 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.501 | 12.501 | 12.501 | 0.0 | 97.86 Neigh | 0.10246 | 0.10246 | 0.10246 | 0.0 | 0.80 Comm | 0.037473 | 0.037473 | 0.037473 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12117 | 0.12117 | 0.12117 | 0.0 | 0.95 Other | | 0.01204 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6302 ave 6302 max 6302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469410 ave 469410 max 469410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469410 Ave neighs/atom = 234.705 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.754313691391, Press = 0.189815795349563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -3079.4316 -3079.4316 -3154.8617 -3154.8617 291.92232 291.92232 134803.81 134803.81 34.725073 34.725073 22000 -3081.8458 -3081.8458 -3157.3752 -3157.3752 292.30638 292.30638 134557.15 134557.15 136.75518 136.75518 Loop time of 12.2364 on 1 procs for 1000 steps with 2000 atoms Performance: 7.061 ns/day, 3.399 hours/ns, 81.723 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.012 | 12.012 | 12.012 | 0.0 | 98.17 Neigh | 0.07109 | 0.07109 | 0.07109 | 0.0 | 0.58 Comm | 0.038028 | 0.038028 | 0.038028 | 0.0 | 0.31 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.10255 | 0.10255 | 0.10255 | 0.0 | 0.84 Other | | 0.01222 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6312 ave 6312 max 6312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469052 ave 469052 max 469052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469052 Ave neighs/atom = 234.526 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.833385787442, Press = 0.63777843774233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -3081.8458 -3081.8458 -3157.3752 -3157.3752 292.30638 292.30638 134557.15 134557.15 136.75518 136.75518 23000 -3079.9694 -3079.9694 -3156.4159 -3156.4159 295.85564 295.85564 134769.63 134769.63 41.897985 41.897985 Loop time of 13.1004 on 1 procs for 1000 steps with 2000 atoms Performance: 6.595 ns/day, 3.639 hours/ns, 76.334 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.868 | 12.868 | 12.868 | 0.0 | 98.23 Neigh | 0.060605 | 0.060605 | 0.060605 | 0.0 | 0.46 Comm | 0.03774 | 0.03774 | 0.03774 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12166 | 0.12166 | 0.12166 | 0.0 | 0.93 Other | | 0.01221 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6372 ave 6372 max 6372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471322 ave 471322 max 471322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471322 Ave neighs/atom = 235.661 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.789334392283, Press = 1.2302829005017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -3079.9694 -3079.9694 -3156.4159 -3156.4159 295.85564 295.85564 134769.63 134769.63 41.897985 41.897985 24000 -3085.9522 -3085.9522 -3158.8104 -3158.8104 281.96899 281.96899 135211.2 135211.2 -304.66724 -304.66724 Loop time of 12.7974 on 1 procs for 1000 steps with 2000 atoms Performance: 6.751 ns/day, 3.555 hours/ns, 78.141 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.503 | 12.503 | 12.503 | 0.0 | 97.70 Neigh | 0.10351 | 0.10351 | 0.10351 | 0.0 | 0.81 Comm | 0.037652 | 0.037652 | 0.037652 | 0.0 | 0.29 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14158 | 0.14158 | 0.14158 | 0.0 | 1.11 Other | | 0.01212 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6341 ave 6341 max 6341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472916 ave 472916 max 472916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472916 Ave neighs/atom = 236.458 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.7543630206, Press = 0.790709830294228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -3085.9522 -3085.9522 -3158.8104 -3158.8104 281.96899 281.96899 135211.2 135211.2 -304.66724 -304.66724 25000 -3082.7466 -3082.7466 -3156.5082 -3156.5082 285.46515 285.46515 134947.96 134947.96 -102.9034 -102.9034 Loop time of 11.835 on 1 procs for 1000 steps with 2000 atoms Performance: 7.300 ns/day, 3.288 hours/ns, 84.495 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.638 | 11.638 | 11.638 | 0.0 | 98.34 Neigh | 0.064018 | 0.064018 | 0.064018 | 0.0 | 0.54 Comm | 0.037997 | 0.037997 | 0.037997 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.082575 | 0.082575 | 0.082575 | 0.0 | 0.70 Other | | 0.01213 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6334 ave 6334 max 6334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467750 ave 467750 max 467750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467750 Ave neighs/atom = 233.875 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.66898755935, Press = -0.0075739413406844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -3082.7466 -3082.7466 -3156.5082 -3156.5082 285.46515 285.46515 134947.96 134947.96 -102.9034 -102.9034 26000 -3078.2792 -3078.2792 -3154.5646 -3154.5646 295.2322 295.2322 134759.25 134759.25 74.091506 74.091506 Loop time of 11.4835 on 1 procs for 1000 steps with 2000 atoms Performance: 7.524 ns/day, 3.190 hours/ns, 87.082 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.282 | 11.282 | 11.282 | 0.0 | 98.25 Neigh | 0.067485 | 0.067485 | 0.067485 | 0.0 | 0.59 Comm | 0.038175 | 0.038175 | 0.038175 | 0.0 | 0.33 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.083092 | 0.083092 | 0.083092 | 0.0 | 0.72 Other | | 0.01233 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6366 ave 6366 max 6366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468854 ave 468854 max 468854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468854 Ave neighs/atom = 234.427 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.616986782821, Press = 0.371365998582985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -3078.2792 -3078.2792 -3154.5646 -3154.5646 295.2322 295.2322 134759.25 134759.25 74.091506 74.091506 27000 -3080.7674 -3080.7674 -3155.909 -3155.909 290.80585 290.80585 134686.25 134686.25 92.024726 92.024726 Loop time of 11.4328 on 1 procs for 1000 steps with 2000 atoms Performance: 7.557 ns/day, 3.176 hours/ns, 87.468 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.211 | 11.211 | 11.211 | 0.0 | 98.06 Neigh | 0.090705 | 0.090705 | 0.090705 | 0.0 | 0.79 Comm | 0.037415 | 0.037415 | 0.037415 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.08156 | 0.08156 | 0.08156 | 0.0 | 0.71 Other | | 0.01219 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6284 ave 6284 max 6284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467884 ave 467884 max 467884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467884 Ave neighs/atom = 233.942 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.613129576871, Press = 0.593178843382983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -3080.7674 -3080.7674 -3155.909 -3155.909 290.80585 290.80585 134686.25 134686.25 92.024726 92.024726 28000 -3080.6991 -3080.6991 -3156.8393 -3156.8393 294.67049 294.67049 134966.32 134966.32 -87.601186 -87.601186 Loop time of 12.6865 on 1 procs for 1000 steps with 2000 atoms Performance: 6.810 ns/day, 3.524 hours/ns, 78.824 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.366 | 12.366 | 12.366 | 0.0 | 97.47 Neigh | 0.10838 | 0.10838 | 0.10838 | 0.0 | 0.85 Comm | 0.05772 | 0.05772 | 0.05772 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14248 | 0.14248 | 0.14248 | 0.0 | 1.12 Other | | 0.01233 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6304 ave 6304 max 6304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468252 ave 468252 max 468252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468252 Ave neighs/atom = 234.126 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.629157956988, Press = 0.562156484781118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -3080.6991 -3080.6991 -3156.8393 -3156.8393 294.67049 294.67049 134966.32 134966.32 -87.601186 -87.601186 29000 -3084.1841 -3084.1841 -3157.0877 -3157.0877 282.14426 282.14426 135086.5 135086.5 -197.63929 -197.63929 Loop time of 11.8084 on 1 procs for 1000 steps with 2000 atoms Performance: 7.317 ns/day, 3.280 hours/ns, 84.685 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.567 | 11.567 | 11.567 | 0.0 | 97.95 Neigh | 0.089025 | 0.089025 | 0.089025 | 0.0 | 0.75 Comm | 0.057849 | 0.057849 | 0.057849 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082377 | 0.082377 | 0.082377 | 0.0 | 0.70 Other | | 0.0126 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6316 ave 6316 max 6316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468016 ave 468016 max 468016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468016 Ave neighs/atom = 234.008 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.558597762383, Press = 0.178042504873703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -3084.1841 -3084.1841 -3157.0877 -3157.0877 282.14426 282.14426 135086.5 135086.5 -197.63929 -197.63929 30000 -3077.17 -3077.17 -3152.8905 -3152.8905 293.04615 293.04615 134664.2 134664.2 176.94062 176.94062 Loop time of 11.8585 on 1 procs for 1000 steps with 2000 atoms Performance: 7.286 ns/day, 3.294 hours/ns, 84.328 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.614 | 11.614 | 11.614 | 0.0 | 97.94 Neigh | 0.10958 | 0.10958 | 0.10958 | 0.0 | 0.92 Comm | 0.038332 | 0.038332 | 0.038332 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.084054 | 0.084054 | 0.084054 | 0.0 | 0.71 Other | | 0.0126 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6264 ave 6264 max 6264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466324 ave 466324 max 466324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466324 Ave neighs/atom = 233.162 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.587196562511, Press = -0.154693197194154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -3077.17 -3077.17 -3152.8905 -3152.8905 293.04615 293.04615 134664.2 134664.2 176.94062 176.94062 31000 -3080.949 -3080.949 -3158.3753 -3158.3753 299.64793 299.64793 134395.19 134395.19 228.81453 228.81453 Loop time of 11.651 on 1 procs for 1000 steps with 2000 atoms Performance: 7.416 ns/day, 3.236 hours/ns, 85.830 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.43 | 11.43 | 11.43 | 0.0 | 98.10 Neigh | 0.068632 | 0.068632 | 0.068632 | 0.0 | 0.59 Comm | 0.038028 | 0.038028 | 0.038028 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10272 | 0.10272 | 0.10272 | 0.0 | 0.88 Other | | 0.01207 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6319 ave 6319 max 6319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472704 ave 472704 max 472704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472704 Ave neighs/atom = 236.352 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.652524579751, Press = 0.56848134985684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -3080.949 -3080.949 -3158.3753 -3158.3753 299.64793 299.64793 134395.19 134395.19 228.81453 228.81453 32000 -3081.9206 -3081.9206 -3155.0501 -3155.0501 283.01853 283.01853 134912.3 134912.3 -37.536525 -37.536525 Loop time of 13.1602 on 1 procs for 1000 steps with 2000 atoms Performance: 6.565 ns/day, 3.656 hours/ns, 75.987 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.875 | 12.875 | 12.875 | 0.0 | 97.83 Neigh | 0.090754 | 0.090754 | 0.090754 | 0.0 | 0.69 Comm | 0.038077 | 0.038077 | 0.038077 | 0.0 | 0.29 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14406 | 0.14406 | 0.14406 | 0.0 | 1.09 Other | | 0.01233 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6328 ave 6328 max 6328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469474 ave 469474 max 469474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469474 Ave neighs/atom = 234.737 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.62375977548, Press = 0.633363275352798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -3081.9206 -3081.9206 -3155.0501 -3155.0501 283.01853 283.01853 134912.3 134912.3 -37.536525 -37.536525 33000 -3080.885 -3080.885 -3155.778 -3155.778 289.84399 289.84399 135125.72 135125.72 -180.40855 -180.40855 Loop time of 12.4444 on 1 procs for 1000 steps with 2000 atoms Performance: 6.943 ns/day, 3.457 hours/ns, 80.357 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.126 | 12.126 | 12.126 | 0.0 | 97.44 Neigh | 0.088143 | 0.088143 | 0.088143 | 0.0 | 0.71 Comm | 0.037309 | 0.037309 | 0.037309 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16106 | 0.16106 | 0.16106 | 0.0 | 1.29 Other | | 0.03203 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6270 ave 6270 max 6270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467684 ave 467684 max 467684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467684 Ave neighs/atom = 233.842 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.630993953088, Press = 0.17853045193527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -3080.885 -3080.885 -3155.778 -3155.778 289.84399 289.84399 135125.72 135125.72 -180.40855 -180.40855 34000 -3080.2715 -3080.2715 -3156.9026 -3156.9026 296.57011 296.57011 134591.29 134591.29 127.6509 127.6509 Loop time of 12.4011 on 1 procs for 1000 steps with 2000 atoms Performance: 6.967 ns/day, 3.445 hours/ns, 80.638 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.167 | 12.167 | 12.167 | 0.0 | 98.12 Neigh | 0.081709 | 0.081709 | 0.081709 | 0.0 | 0.66 Comm | 0.037551 | 0.037551 | 0.037551 | 0.0 | 0.30 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.082141 | 0.082141 | 0.082141 | 0.0 | 0.66 Other | | 0.03229 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6357 ave 6357 max 6357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471576 ave 471576 max 471576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471576 Ave neighs/atom = 235.788 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.619751852336, Press = -0.160330561479108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -3080.2715 -3080.2715 -3156.9026 -3156.9026 296.57011 296.57011 134591.29 134591.29 127.6509 127.6509 35000 -3077.0713 -3077.0713 -3154.0491 -3154.0491 297.91193 297.91193 134055.02 134055.02 516.35201 516.35201 Loop time of 10.8796 on 1 procs for 1000 steps with 2000 atoms Performance: 7.941 ns/day, 3.022 hours/ns, 91.915 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.653 | 10.653 | 10.653 | 0.0 | 97.92 Neigh | 0.074102 | 0.074102 | 0.074102 | 0.0 | 0.68 Comm | 0.038308 | 0.038308 | 0.038308 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10214 | 0.10214 | 0.10214 | 0.0 | 0.94 Other | | 0.01226 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6400 ave 6400 max 6400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 474432 ave 474432 max 474432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474432 Ave neighs/atom = 237.216 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.651386305223, Press = 0.558131141208748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -3077.0713 -3077.0713 -3154.0491 -3154.0491 297.91193 297.91193 134055.02 134055.02 516.35201 516.35201 36000 -3080.0229 -3080.0229 -3155.5347 -3155.5347 292.23848 292.23848 134750.08 134750.08 48.055918 48.055918 Loop time of 11.8954 on 1 procs for 1000 steps with 2000 atoms Performance: 7.263 ns/day, 3.304 hours/ns, 84.066 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.655 | 11.655 | 11.655 | 0.0 | 97.98 Neigh | 0.07845 | 0.07845 | 0.07845 | 0.0 | 0.66 Comm | 0.067693 | 0.067693 | 0.067693 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.081934 | 0.081934 | 0.081934 | 0.0 | 0.69 Other | | 0.01232 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6354 ave 6354 max 6354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472414 ave 472414 max 472414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472414 Ave neighs/atom = 236.207 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.607620255773, Press = 0.77524972193644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -3080.0229 -3080.0229 -3155.5347 -3155.5347 292.23848 292.23848 134750.08 134750.08 48.055918 48.055918 37000 -3078.1871 -3078.1871 -3154.3154 -3154.3154 294.62437 294.62437 135207.77 135207.77 -199.88233 -199.88233 Loop time of 13.9068 on 1 procs for 1000 steps with 2000 atoms Performance: 6.213 ns/day, 3.863 hours/ns, 71.907 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.554 | 13.554 | 13.554 | 0.0 | 97.47 Neigh | 0.10047 | 0.10047 | 0.10047 | 0.0 | 0.72 Comm | 0.077192 | 0.077192 | 0.077192 | 0.0 | 0.56 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1615 | 0.1615 | 0.1615 | 0.0 | 1.16 Other | | 0.01325 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6341 ave 6341 max 6341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468812 ave 468812 max 468812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468812 Ave neighs/atom = 234.406 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.571351911368, Press = 0.42336080107633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -3078.1871 -3078.1871 -3154.3154 -3154.3154 294.62437 294.62437 135207.77 135207.77 -199.88233 -199.88233 38000 -3079.0787 -3079.0787 -3154.258 -3154.258 290.95152 290.95152 134923.02 134923.02 -26.919052 -26.919052 Loop time of 14.1388 on 1 procs for 1000 steps with 2000 atoms Performance: 6.111 ns/day, 3.927 hours/ns, 70.727 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.871 | 13.871 | 13.871 | 0.0 | 98.11 Neigh | 0.070783 | 0.070783 | 0.070783 | 0.0 | 0.50 Comm | 0.053894 | 0.053894 | 0.053894 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1307 | 0.1307 | 0.1307 | 0.0 | 0.92 Other | | 0.01195 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6300 ave 6300 max 6300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468914 ave 468914 max 468914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468914 Ave neighs/atom = 234.457 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.588081649943, Press = 0.253302722434682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -3079.0787 -3079.0787 -3154.258 -3154.258 290.95152 290.95152 134923.02 134923.02 -26.919052 -26.919052 39000 -3080.5629 -3080.5629 -3155.3841 -3155.3841 289.5656 289.5656 134524.02 134524.02 198.13633 198.13633 Loop time of 14.6885 on 1 procs for 1000 steps with 2000 atoms Performance: 5.882 ns/day, 4.080 hours/ns, 68.080 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.411 | 14.411 | 14.411 | 0.0 | 98.11 Neigh | 0.070694 | 0.070694 | 0.070694 | 0.0 | 0.48 Comm | 0.037437 | 0.037437 | 0.037437 | 0.0 | 0.25 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.15683 | 0.15683 | 0.15683 | 0.0 | 1.07 Other | | 0.01248 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467002 ave 467002 max 467002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467002 Ave neighs/atom = 233.501 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.631207961445, Press = 0.409724800291988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -3080.5629 -3080.5629 -3155.3841 -3155.3841 289.5656 289.5656 134524.02 134524.02 198.13633 198.13633 40000 -3081.6509 -3081.6509 -3155.2679 -3155.2679 284.90534 284.90534 134783.99 134783.99 10.444253 10.444253 Loop time of 12.5876 on 1 procs for 1000 steps with 2000 atoms Performance: 6.864 ns/day, 3.497 hours/ns, 79.443 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.368 | 12.368 | 12.368 | 0.0 | 98.25 Neigh | 0.069183 | 0.069183 | 0.069183 | 0.0 | 0.55 Comm | 0.057507 | 0.057507 | 0.057507 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.081113 | 0.081113 | 0.081113 | 0.0 | 0.64 Other | | 0.01201 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6305 ave 6305 max 6305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471040 ave 471040 max 471040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471040 Ave neighs/atom = 235.52 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.687062108794, Press = 0.741775714575551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -3081.6509 -3081.6509 -3155.2679 -3155.2679 284.90534 284.90534 134783.99 134783.99 10.444253 10.444253 41000 -3079.6082 -3079.6082 -3154.8441 -3154.8441 291.17069 291.17069 135571.63 135571.63 -424.03221 -424.03221 Loop time of 11.4954 on 1 procs for 1000 steps with 2000 atoms Performance: 7.516 ns/day, 3.193 hours/ns, 86.991 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.288 | 11.288 | 11.288 | 0.0 | 98.19 Neigh | 0.078607 | 0.078607 | 0.078607 | 0.0 | 0.68 Comm | 0.036891 | 0.036891 | 0.036891 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.080312 | 0.080312 | 0.080312 | 0.0 | 0.70 Other | | 0.01183 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6298 ave 6298 max 6298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464394 ave 464394 max 464394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464394 Ave neighs/atom = 232.197 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.6918907491, Press = 0.405521775408631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -3079.6082 -3079.6082 -3154.8441 -3154.8441 291.17069 291.17069 135571.63 135571.63 -424.03221 -424.03221 42000 -3074.6455 -3074.6455 -3152.2962 -3152.2962 300.51623 300.51623 135100.52 135100.52 -62.921196 -62.921196 Loop time of 12.922 on 1 procs for 1000 steps with 2000 atoms Performance: 6.686 ns/day, 3.589 hours/ns, 77.387 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.675 | 12.675 | 12.675 | 0.0 | 98.09 Neigh | 0.056311 | 0.056311 | 0.056311 | 0.0 | 0.44 Comm | 0.036908 | 0.036908 | 0.036908 | 0.0 | 0.29 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14191 | 0.14191 | 0.14191 | 0.0 | 1.10 Other | | 0.01185 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6217 ave 6217 max 6217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465506 ave 465506 max 465506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465506 Ave neighs/atom = 232.753 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.708564729097, Press = 0.13999748602207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -3074.6455 -3074.6455 -3152.2962 -3152.2962 300.51623 300.51623 135100.52 135100.52 -62.921196 -62.921196 43000 -3079.2877 -3079.2877 -3156.2098 -3156.2098 297.69629 297.69629 134722.15 134722.15 75.857337 75.857337 Loop time of 13.4918 on 1 procs for 1000 steps with 2000 atoms Performance: 6.404 ns/day, 3.748 hours/ns, 74.119 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.246 | 13.246 | 13.246 | 0.0 | 98.18 Neigh | 0.094507 | 0.094507 | 0.094507 | 0.0 | 0.70 Comm | 0.037139 | 0.037139 | 0.037139 | 0.0 | 0.28 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.10188 | 0.10188 | 0.10188 | 0.0 | 0.76 Other | | 0.0123 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6319 ave 6319 max 6319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468706 ave 468706 max 468706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468706 Ave neighs/atom = 234.353 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.751753389886, Press = 0.153604208286905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -3079.2877 -3079.2877 -3156.2098 -3156.2098 297.69629 297.69629 134722.15 134722.15 75.857337 75.857337 44000 -3078.8164 -3078.8164 -3155.9023 -3155.9023 298.33048 298.33048 134541.31 134541.31 202.49572 202.49572 Loop time of 12.9746 on 1 procs for 1000 steps with 2000 atoms Performance: 6.659 ns/day, 3.604 hours/ns, 77.074 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.743 | 12.743 | 12.743 | 0.0 | 98.22 Neigh | 0.081243 | 0.081243 | 0.081243 | 0.0 | 0.63 Comm | 0.036772 | 0.036772 | 0.036772 | 0.0 | 0.28 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10133 | 0.10133 | 0.10133 | 0.0 | 0.78 Other | | 0.01188 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6341 ave 6341 max 6341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469936 ave 469936 max 469936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469936 Ave neighs/atom = 234.968 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.777479404231, Press = 0.437343675989087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -3078.8164 -3078.8164 -3155.9023 -3155.9023 298.33048 298.33048 134541.31 134541.31 202.49572 202.49572 45000 -3080.7736 -3080.7736 -3155.6646 -3155.6646 289.83602 289.83602 134917.98 134917.98 -43.474879 -43.474879 Loop time of 12.3074 on 1 procs for 1000 steps with 2000 atoms Performance: 7.020 ns/day, 3.419 hours/ns, 81.252 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.048 | 12.048 | 12.048 | 0.0 | 97.89 Neigh | 0.088822 | 0.088822 | 0.088822 | 0.0 | 0.72 Comm | 0.077117 | 0.077117 | 0.077117 | 0.0 | 0.63 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.081178 | 0.081178 | 0.081178 | 0.0 | 0.66 Other | | 0.01218 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6330 ave 6330 max 6330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471746 ave 471746 max 471746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471746 Ave neighs/atom = 235.873 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.817672287861, Press = 0.592716003634953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -3080.7736 -3080.7736 -3155.6646 -3155.6646 289.83602 289.83602 134917.98 134917.98 -43.474879 -43.474879 46000 -3079.7515 -3079.7515 -3155.331 -3155.331 292.50016 292.50016 135504.81 135504.81 -379.07013 -379.07013 Loop time of 11.7093 on 1 procs for 1000 steps with 2000 atoms Performance: 7.379 ns/day, 3.253 hours/ns, 85.402 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.52 | 11.52 | 11.52 | 0.0 | 98.39 Neigh | 0.058975 | 0.058975 | 0.058975 | 0.0 | 0.50 Comm | 0.036965 | 0.036965 | 0.036965 | 0.0 | 0.32 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.081138 | 0.081138 | 0.081138 | 0.0 | 0.69 Other | | 0.01194 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6248 ave 6248 max 6248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466588 ave 466588 max 466588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466588 Ave neighs/atom = 233.294 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.852609533775, Press = 0.337056231894291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -3079.7515 -3079.7515 -3155.331 -3155.331 292.50016 292.50016 135504.81 135504.81 -379.07013 -379.07013 47000 -3082.2491 -3082.2491 -3156.283 -3156.283 286.51871 286.51871 134951.6 134951.6 -84.403845 -84.403845 Loop time of 14.5752 on 1 procs for 1000 steps with 2000 atoms Performance: 5.928 ns/day, 4.049 hours/ns, 68.609 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.262 | 14.262 | 14.262 | 0.0 | 97.85 Neigh | 0.14003 | 0.14003 | 0.14003 | 0.0 | 0.96 Comm | 0.077955 | 0.077955 | 0.077955 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.08257 | 0.08257 | 0.08257 | 0.0 | 0.57 Other | | 0.01227 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6308 ave 6308 max 6308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466144 ave 466144 max 466144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466144 Ave neighs/atom = 233.072 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.826329424993, Press = -0.0283656507437825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -3082.2491 -3082.2491 -3156.283 -3156.283 286.51871 286.51871 134951.6 134951.6 -84.403845 -84.403845 48000 -3079.3591 -3079.3591 -3154.6802 -3154.6802 291.50039 291.50039 134610.57 134610.57 164.02777 164.02777 Loop time of 13.7162 on 1 procs for 1000 steps with 2000 atoms Performance: 6.299 ns/day, 3.810 hours/ns, 72.907 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.363 | 13.363 | 13.363 | 0.0 | 97.43 Neigh | 0.086744 | 0.086744 | 0.086744 | 0.0 | 0.63 Comm | 0.091542 | 0.091542 | 0.091542 | 0.0 | 0.67 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.1622 | 0.1622 | 0.1622 | 0.0 | 1.18 Other | | 0.01227 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6332 ave 6332 max 6332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468634 ave 468634 max 468634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468634 Ave neighs/atom = 234.317 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.835082666903, Press = 0.279131233380036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -3079.3591 -3079.3591 -3154.6802 -3154.6802 291.50039 291.50039 134610.57 134610.57 164.02777 164.02777 49000 -3081.8318 -3081.8318 -3155.8803 -3155.8803 286.57531 286.57531 134701.52 134701.52 71.050099 71.050099 Loop time of 11.9132 on 1 procs for 1000 steps with 2000 atoms Performance: 7.252 ns/day, 3.309 hours/ns, 83.941 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.696 | 11.696 | 11.696 | 0.0 | 98.18 Neigh | 0.06419 | 0.06419 | 0.06419 | 0.0 | 0.54 Comm | 0.037391 | 0.037391 | 0.037391 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10319 | 0.10319 | 0.10319 | 0.0 | 0.87 Other | | 0.01195 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6274 ave 6274 max 6274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471074 ave 471074 max 471074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471074 Ave neighs/atom = 235.537 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.854196435167, Press = 0.435697060085478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -3081.8318 -3081.8318 -3155.8803 -3155.8803 286.57531 286.57531 134701.52 134701.52 71.050099 71.050099 50000 -3082.8207 -3082.8207 -3156.346 -3156.346 284.55046 284.55046 135071.23 135071.23 -164.64664 -164.64664 Loop time of 12.9663 on 1 procs for 1000 steps with 2000 atoms Performance: 6.663 ns/day, 3.602 hours/ns, 77.123 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.747 | 12.747 | 12.747 | 0.0 | 98.31 Neigh | 0.066023 | 0.066023 | 0.066023 | 0.0 | 0.51 Comm | 0.037892 | 0.037892 | 0.037892 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10323 | 0.10323 | 0.10323 | 0.0 | 0.80 Other | | 0.01238 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6376 ave 6376 max 6376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470090 ave 470090 max 470090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470090 Ave neighs/atom = 235.045 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.815143491262, Press = 0.424654773603738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -3082.8207 -3082.8207 -3156.346 -3156.346 284.55046 284.55046 135071.23 135071.23 -164.64664 -164.64664 51000 -3081.1555 -3081.1555 -3155.9013 -3155.9013 289.27367 289.27367 135213.41 135213.41 -228.05179 -228.05179 Loop time of 13.4354 on 1 procs for 1000 steps with 2000 atoms Performance: 6.431 ns/day, 3.732 hours/ns, 74.430 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.146 | 13.146 | 13.146 | 0.0 | 97.84 Neigh | 0.099798 | 0.099798 | 0.099798 | 0.0 | 0.74 Comm | 0.076992 | 0.076992 | 0.076992 | 0.0 | 0.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1009 | 0.1009 | 0.1009 | 0.0 | 0.75 Other | | 0.01201 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6250 ave 6250 max 6250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465958 ave 465958 max 465958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465958 Ave neighs/atom = 232.979 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.823696223495, Press = -0.0669418309527751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -3081.1555 -3081.1555 -3155.9013 -3155.9013 289.27367 289.27367 135213.41 135213.41 -228.05179 -228.05179 52000 -3079.0383 -3079.0383 -3154.693 -3154.693 292.79171 292.79171 134470.79 134470.79 256.35018 256.35018 Loop time of 13.043 on 1 procs for 1000 steps with 2000 atoms Performance: 6.624 ns/day, 3.623 hours/ns, 76.669 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.833 | 12.833 | 12.833 | 0.0 | 98.39 Neigh | 0.06062 | 0.06062 | 0.06062 | 0.0 | 0.46 Comm | 0.036813 | 0.036813 | 0.036813 | 0.0 | 0.28 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10071 | 0.10071 | 0.10071 | 0.0 | 0.77 Other | | 0.01193 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6235 ave 6235 max 6235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465468 ave 465468 max 465468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465468 Ave neighs/atom = 232.734 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.824524259012, Press = -0.0115864100524389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -3079.0383 -3079.0383 -3154.693 -3154.693 292.79171 292.79171 134470.79 134470.79 256.35018 256.35018 53000 -3078.2839 -3078.2839 -3155.9691 -3155.9691 300.64975 300.64975 134648.08 134648.08 130.43543 130.43543 Loop time of 12.9324 on 1 procs for 1000 steps with 2000 atoms Performance: 6.681 ns/day, 3.592 hours/ns, 77.325 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.653 | 12.653 | 12.653 | 0.0 | 97.84 Neigh | 0.089181 | 0.089181 | 0.089181 | 0.0 | 0.69 Comm | 0.056855 | 0.056855 | 0.056855 | 0.0 | 0.44 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12102 | 0.12102 | 0.12102 | 0.0 | 0.94 Other | | 0.012 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6358 ave 6358 max 6358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469660 ave 469660 max 469660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469660 Ave neighs/atom = 234.83 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.861263087703, Press = 0.364155764975582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -3078.2839 -3078.2839 -3155.9691 -3155.9691 300.64975 300.64975 134648.08 134648.08 130.43543 130.43543 54000 -3078.2933 -3078.2933 -3155.3751 -3155.3751 298.3143 298.3143 134911.05 134911.05 -29.822851 -29.822851 Loop time of 14.417 on 1 procs for 1000 steps with 2000 atoms Performance: 5.993 ns/day, 4.005 hours/ns, 69.362 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.099 | 14.099 | 14.099 | 0.0 | 97.80 Neigh | 0.10275 | 0.10275 | 0.10275 | 0.0 | 0.71 Comm | 0.056898 | 0.056898 | 0.056898 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10605 | 0.10605 | 0.10605 | 0.0 | 0.74 Other | | 0.05195 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6389 ave 6389 max 6389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469990 ave 469990 max 469990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469990 Ave neighs/atom = 234.995 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.847252573883, Press = 0.438266021540399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -3078.2933 -3078.2933 -3155.3751 -3155.3751 298.3143 298.3143 134911.05 134911.05 -29.822851 -29.822851 55000 -3077.614 -3077.614 -3155.1533 -3155.1533 300.08519 300.08519 135217.01 135217.01 -202.02187 -202.02187 Loop time of 12.732 on 1 procs for 1000 steps with 2000 atoms Performance: 6.786 ns/day, 3.537 hours/ns, 78.542 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.511 | 12.511 | 12.511 | 0.0 | 98.26 Neigh | 0.070837 | 0.070837 | 0.070837 | 0.0 | 0.56 Comm | 0.037225 | 0.037225 | 0.037225 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080897 | 0.080897 | 0.080897 | 0.0 | 0.64 Other | | 0.03196 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6355 ave 6355 max 6355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471530 ave 471530 max 471530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471530 Ave neighs/atom = 235.765 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.834214999546, Press = 0.204665544023897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -3077.614 -3077.614 -3155.1533 -3155.1533 300.08519 300.08519 135217.01 135217.01 -202.02187 -202.02187 56000 -3078.3384 -3078.3384 -3155.5786 -3155.5786 298.92759 298.92759 134791.28 134791.28 49.933939 49.933939 Loop time of 12.4317 on 1 procs for 1000 steps with 2000 atoms Performance: 6.950 ns/day, 3.453 hours/ns, 80.439 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.183 | 12.183 | 12.183 | 0.0 | 98.00 Neigh | 0.047694 | 0.047694 | 0.047694 | 0.0 | 0.38 Comm | 0.057022 | 0.057022 | 0.057022 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11101 | 0.11101 | 0.11101 | 0.0 | 0.89 Other | | 0.03253 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6291 ave 6291 max 6291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470014 ave 470014 max 470014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470014 Ave neighs/atom = 235.007 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.816883246763, Press = -0.0029744440268491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -3078.3384 -3078.3384 -3155.5786 -3155.5786 298.92759 298.92759 134791.28 134791.28 49.933939 49.933939 57000 -3080.0823 -3080.0823 -3156.7661 -3156.7661 296.77403 296.77403 134253.1 134253.1 358.0662 358.0662 Loop time of 12.2419 on 1 procs for 1000 steps with 2000 atoms Performance: 7.058 ns/day, 3.401 hours/ns, 81.686 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.889 | 11.889 | 11.889 | 0.0 | 97.12 Neigh | 0.11586 | 0.11586 | 0.11586 | 0.0 | 0.95 Comm | 0.082761 | 0.082761 | 0.082761 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12172 | 0.12172 | 0.12172 | 0.0 | 0.99 Other | | 0.03267 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6364 ave 6364 max 6364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472760 ave 472760 max 472760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472760 Ave neighs/atom = 236.38 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.836440261517, Press = 0.293915960791512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -3080.0823 -3080.0823 -3156.7661 -3156.7661 296.77403 296.77403 134253.1 134253.1 358.0662 358.0662 58000 -3076.7466 -3076.7466 -3153.0998 -3153.0998 295.4949 295.4949 134871.73 134871.73 40.024497 40.024497 Loop time of 12.8852 on 1 procs for 1000 steps with 2000 atoms Performance: 6.705 ns/day, 3.579 hours/ns, 77.609 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.643 | 12.643 | 12.643 | 0.0 | 98.12 Neigh | 0.068348 | 0.068348 | 0.068348 | 0.0 | 0.53 Comm | 0.058217 | 0.058217 | 0.058217 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10319 | 0.10319 | 0.10319 | 0.0 | 0.80 Other | | 0.01236 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6309 ave 6309 max 6309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469100 ave 469100 max 469100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469100 Ave neighs/atom = 234.55 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.805304894006, Press = 0.528894297663364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -3076.7466 -3076.7466 -3153.0998 -3153.0998 295.4949 295.4949 134871.73 134871.73 40.024497 40.024497 59000 -3080.8279 -3080.8279 -3155.6353 -3155.6353 289.51248 289.51248 135151.99 135151.99 -198.47563 -198.47563 Loop time of 13.3003 on 1 procs for 1000 steps with 2000 atoms Performance: 6.496 ns/day, 3.695 hours/ns, 75.186 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.083 | 13.083 | 13.083 | 0.0 | 98.36 Neigh | 0.064455 | 0.064455 | 0.064455 | 0.0 | 0.48 Comm | 0.037909 | 0.037909 | 0.037909 | 0.0 | 0.29 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1028 | 0.1028 | 0.1028 | 0.0 | 0.77 Other | | 0.01228 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6334 ave 6334 max 6334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468156 ave 468156 max 468156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468156 Ave neighs/atom = 234.078 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.794462749871, Press = 0.39257772668251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -3080.8279 -3080.8279 -3155.6353 -3155.6353 289.51248 289.51248 135151.99 135151.99 -198.47563 -198.47563 60000 -3082.2585 -3082.2585 -3157.0289 -3157.0289 289.36948 289.36948 134895.34 134895.34 -69.407311 -69.407311 Loop time of 11.8861 on 1 procs for 1000 steps with 2000 atoms Performance: 7.269 ns/day, 3.302 hours/ns, 84.132 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.636 | 11.636 | 11.636 | 0.0 | 97.89 Neigh | 0.079577 | 0.079577 | 0.079577 | 0.0 | 0.67 Comm | 0.05746 | 0.05746 | 0.05746 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.081212 | 0.081212 | 0.081212 | 0.0 | 0.68 Other | | 0.03214 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6299 ave 6299 max 6299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469906 ave 469906 max 469906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469906 Ave neighs/atom = 234.953 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.775580008614, Press = 0.140452311102934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -3082.2585 -3082.2585 -3157.0289 -3157.0289 289.36948 289.36948 134895.34 134895.34 -69.407311 -69.407311 61000 -3079.6979 -3079.6979 -3156.0114 -3156.0114 295.34103 295.34103 134648.07 134648.07 126.84984 126.84984 Loop time of 11.5228 on 1 procs for 1000 steps with 2000 atoms Performance: 7.498 ns/day, 3.201 hours/ns, 86.784 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.291 | 11.291 | 11.291 | 0.0 | 97.99 Neigh | 0.080381 | 0.080381 | 0.080381 | 0.0 | 0.70 Comm | 0.037405 | 0.037405 | 0.037405 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10198 | 0.10198 | 0.10198 | 0.0 | 0.88 Other | | 0.01227 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6248 ave 6248 max 6248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468838 ave 468838 max 468838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468838 Ave neighs/atom = 234.419 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.799082630797, Press = 0.218630807395964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -3079.6979 -3079.6979 -3156.0114 -3156.0114 295.34103 295.34103 134648.07 134648.07 126.84984 126.84984 62000 -3079.9305 -3079.9305 -3156.5713 -3156.5713 296.60767 296.60767 134569.68 134569.68 159.3201 159.3201 Loop time of 11.7448 on 1 procs for 1000 steps with 2000 atoms Performance: 7.356 ns/day, 3.262 hours/ns, 85.144 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.528 | 11.528 | 11.528 | 0.0 | 98.15 Neigh | 0.054444 | 0.054444 | 0.054444 | 0.0 | 0.46 Comm | 0.067063 | 0.067063 | 0.067063 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082941 | 0.082941 | 0.082941 | 0.0 | 0.71 Other | | 0.01233 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6312 ave 6312 max 6312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466840 ave 466840 max 466840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466840 Ave neighs/atom = 233.42 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.80992543374, Press = 0.452281964027283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -3079.9305 -3079.9305 -3156.5713 -3156.5713 296.60767 296.60767 134569.68 134569.68 159.3201 159.3201 63000 -3081.7457 -3081.7457 -3155.9189 -3155.9189 287.05799 287.05799 135157.26 135157.26 -205.84838 -205.84838 Loop time of 10.3297 on 1 procs for 1000 steps with 2000 atoms Performance: 8.364 ns/day, 2.869 hours/ns, 96.808 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.138 | 10.138 | 10.138 | 0.0 | 98.15 Neigh | 0.05867 | 0.05867 | 0.05867 | 0.0 | 0.57 Comm | 0.037638 | 0.037638 | 0.037638 | 0.0 | 0.36 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.082227 | 0.082227 | 0.082227 | 0.0 | 0.80 Other | | 0.01266 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6406 ave 6406 max 6406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 473592 ave 473592 max 473592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473592 Ave neighs/atom = 236.796 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.863856880891, Press = 0.513010732445599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -3081.7457 -3081.7457 -3155.9189 -3155.9189 287.05799 287.05799 135157.26 135157.26 -205.84838 -205.84838 64000 -3076.4583 -3076.4583 -3153.4501 -3153.4501 297.96623 297.96623 135373.7 135373.7 -277.7449 -277.7449 Loop time of 10.5179 on 1 procs for 1000 steps with 2000 atoms Performance: 8.215 ns/day, 2.922 hours/ns, 95.076 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.313 | 10.313 | 10.313 | 0.0 | 98.05 Neigh | 0.069192 | 0.069192 | 0.069192 | 0.0 | 0.66 Comm | 0.038598 | 0.038598 | 0.038598 | 0.0 | 0.37 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.084766 | 0.084766 | 0.084766 | 0.0 | 0.81 Other | | 0.01245 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471506 ave 471506 max 471506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471506 Ave neighs/atom = 235.753 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.868863943449, Press = 0.191328867277212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -3076.4583 -3076.4583 -3153.4501 -3153.4501 297.96623 297.96623 135373.7 135373.7 -277.7449 -277.7449 65000 -3078.0914 -3078.0914 -3155.2349 -3155.2349 298.55321 298.55321 134919.11 134919.11 -38.150142 -38.150142 Loop time of 10.1024 on 1 procs for 1000 steps with 2000 atoms Performance: 8.552 ns/day, 2.806 hours/ns, 98.986 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9183 | 9.9183 | 9.9183 | 0.0 | 98.18 Neigh | 0.052352 | 0.052352 | 0.052352 | 0.0 | 0.52 Comm | 0.037062 | 0.037062 | 0.037062 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082441 | 0.082441 | 0.082441 | 0.0 | 0.82 Other | | 0.01222 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6357 ave 6357 max 6357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471080 ave 471080 max 471080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471080 Ave neighs/atom = 235.54 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.861917345974, Press = 0.152767550892211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -3078.0914 -3078.0914 -3155.2349 -3155.2349 298.55321 298.55321 134919.11 134919.11 -38.150142 -38.150142 66000 -3080.3552 -3080.3552 -3155.7974 -3155.7974 291.96923 291.96923 134694.04 134694.04 90.18984 90.18984 Loop time of 10.4729 on 1 procs for 1000 steps with 2000 atoms Performance: 8.250 ns/day, 2.909 hours/ns, 95.485 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.27 | 10.27 | 10.27 | 0.0 | 98.06 Neigh | 0.07129 | 0.07129 | 0.07129 | 0.0 | 0.68 Comm | 0.037919 | 0.037919 | 0.037919 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.081547 | 0.081547 | 0.081547 | 0.0 | 0.78 Other | | 0.01216 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6349 ave 6349 max 6349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468050 ave 468050 max 468050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468050 Ave neighs/atom = 234.025 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.913078169298, Press = 0.23717819971346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -3080.3552 -3080.3552 -3155.7974 -3155.7974 291.96923 291.96923 134694.04 134694.04 90.18984 90.18984 67000 -3083.2621 -3083.2621 -3157.8346 -3157.8346 288.60346 288.60346 134698.06 134698.06 42.884291 42.884291 Loop time of 9.93139 on 1 procs for 1000 steps with 2000 atoms Performance: 8.700 ns/day, 2.759 hours/ns, 100.691 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7532 | 9.7532 | 9.7532 | 0.0 | 98.21 Neigh | 0.046448 | 0.046448 | 0.046448 | 0.0 | 0.47 Comm | 0.037183 | 0.037183 | 0.037183 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.082156 | 0.082156 | 0.082156 | 0.0 | 0.83 Other | | 0.01234 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6328 ave 6328 max 6328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468194 ave 468194 max 468194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468194 Ave neighs/atom = 234.097 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.921135857653, Press = 0.310340469688888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -3083.2621 -3083.2621 -3157.8346 -3157.8346 288.60346 288.60346 134698.06 134698.06 42.884291 42.884291 68000 -3082.4668 -3082.4668 -3157.1175 -3157.1175 288.90592 288.90592 134778.11 134778.11 13.846233 13.846233 Loop time of 10.1791 on 1 procs for 1000 steps with 2000 atoms Performance: 8.488 ns/day, 2.828 hours/ns, 98.240 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9982 | 9.9982 | 9.9982 | 0.0 | 98.22 Neigh | 0.050058 | 0.050058 | 0.050058 | 0.0 | 0.49 Comm | 0.036855 | 0.036855 | 0.036855 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.081811 | 0.081811 | 0.081811 | 0.0 | 0.80 Other | | 0.01218 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6327 ave 6327 max 6327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468406 ave 468406 max 468406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468406 Ave neighs/atom = 234.203 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.91301844193, Press = 0.217490860489268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -3082.4668 -3082.4668 -3157.1175 -3157.1175 288.90592 288.90592 134778.11 134778.11 13.846233 13.846233 69000 -3079.2876 -3079.2876 -3156.3306 -3156.3306 298.1645 298.1645 134869.64 134869.64 -13.973017 -13.973017 Loop time of 10.1106 on 1 procs for 1000 steps with 2000 atoms Performance: 8.545 ns/day, 2.809 hours/ns, 98.906 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9258 | 9.9258 | 9.9258 | 0.0 | 98.17 Neigh | 0.050844 | 0.050844 | 0.050844 | 0.0 | 0.50 Comm | 0.037919 | 0.037919 | 0.037919 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.083363 | 0.083363 | 0.083363 | 0.0 | 0.82 Other | | 0.01264 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6335 ave 6335 max 6335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469176 ave 469176 max 469176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469176 Ave neighs/atom = 234.588 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.90994014252, Press = 0.2226317300827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -3079.2876 -3079.2876 -3156.3306 -3156.3306 298.1645 298.1645 134869.64 134869.64 -13.973017 -13.973017 70000 -3083.1915 -3083.1915 -3156.1658 -3156.1658 282.41822 282.41822 134732.79 134732.79 34.978525 34.978525 Loop time of 9.89818 on 1 procs for 1000 steps with 2000 atoms Performance: 8.729 ns/day, 2.749 hours/ns, 101.029 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7071 | 9.7071 | 9.7071 | 0.0 | 98.07 Neigh | 0.056262 | 0.056262 | 0.056262 | 0.0 | 0.57 Comm | 0.038078 | 0.038078 | 0.038078 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.084291 | 0.084291 | 0.084291 | 0.0 | 0.85 Other | | 0.01239 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6324 ave 6324 max 6324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470308 ave 470308 max 470308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470308 Ave neighs/atom = 235.154 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.906029046241, Press = 0.245086990533793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -3083.1915 -3083.1915 -3156.1658 -3156.1658 282.41822 282.41822 134732.79 134732.79 34.978525 34.978525 71000 -3081.9109 -3081.9109 -3156.3574 -3156.3574 288.11582 288.11582 134713.85 134713.85 54.342926 54.342926 Loop time of 9.89506 on 1 procs for 1000 steps with 2000 atoms Performance: 8.732 ns/day, 2.749 hours/ns, 101.061 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7003 | 9.7003 | 9.7003 | 0.0 | 98.03 Neigh | 0.062262 | 0.062262 | 0.062262 | 0.0 | 0.63 Comm | 0.037611 | 0.037611 | 0.037611 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.082592 | 0.082592 | 0.082592 | 0.0 | 0.83 Other | | 0.01228 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6337 ave 6337 max 6337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470594 ave 470594 max 470594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470594 Ave neighs/atom = 235.297 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.910312215546, Press = 0.172536033921077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -3081.9109 -3081.9109 -3156.3574 -3156.3574 288.11582 288.11582 134713.85 134713.85 54.342926 54.342926 72000 -3079.703 -3079.703 -3155.5134 -3155.5134 293.39409 293.39409 134533.22 134533.22 182.2723 182.2723 Loop time of 9.62639 on 1 procs for 1000 steps with 2000 atoms Performance: 8.975 ns/day, 2.674 hours/ns, 103.881 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.44 | 9.44 | 9.44 | 0.0 | 98.06 Neigh | 0.05669 | 0.05669 | 0.05669 | 0.0 | 0.59 Comm | 0.03701 | 0.03701 | 0.03701 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.080714 | 0.080714 | 0.080714 | 0.0 | 0.84 Other | | 0.012 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6334 ave 6334 max 6334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470578 ave 470578 max 470578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470578 Ave neighs/atom = 235.289 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.940765163519, Press = 0.199607783401157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -3079.703 -3079.703 -3155.5134 -3155.5134 293.39409 293.39409 134533.22 134533.22 182.2723 182.2723 73000 -3078.931 -3078.931 -3155.2316 -3155.2316 295.29124 295.29124 134821.35 134821.35 31.976607 31.976607 Loop time of 9.0955 on 1 procs for 1000 steps with 2000 atoms Performance: 9.499 ns/day, 2.527 hours/ns, 109.945 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.914 | 8.914 | 8.914 | 0.0 | 98.00 Neigh | 0.056439 | 0.056439 | 0.056439 | 0.0 | 0.62 Comm | 0.036033 | 0.036033 | 0.036033 | 0.0 | 0.40 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.077425 | 0.077425 | 0.077425 | 0.0 | 0.85 Other | | 0.01156 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6356 ave 6356 max 6356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469914 ave 469914 max 469914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469914 Ave neighs/atom = 234.957 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.944974017928, Press = 0.352670183001595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -3078.931 -3078.931 -3155.2316 -3155.2316 295.29124 295.29124 134821.35 134821.35 31.976607 31.976607 74000 -3080.259 -3080.259 -3154.665 -3154.665 287.95912 287.95912 135234.93 135234.93 -228.96302 -228.96302 Loop time of 9.95266 on 1 procs for 1000 steps with 2000 atoms Performance: 8.681 ns/day, 2.765 hours/ns, 100.476 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7533 | 9.7533 | 9.7533 | 0.0 | 98.00 Neigh | 0.066024 | 0.066024 | 0.066024 | 0.0 | 0.66 Comm | 0.037875 | 0.037875 | 0.037875 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.082803 | 0.082803 | 0.082803 | 0.0 | 0.83 Other | | 0.01258 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6277 ave 6277 max 6277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467174 ave 467174 max 467174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467174 Ave neighs/atom = 233.587 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.939651502279, Press = 0.296800544802146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -3080.259 -3080.259 -3154.665 -3154.665 287.95912 287.95912 135234.93 135234.93 -228.96302 -228.96302 75000 -3084.501 -3084.501 -3159.1523 -3159.1523 288.90827 288.90827 135018.03 135018.03 -180.77485 -180.77485 Loop time of 9.69468 on 1 procs for 1000 steps with 2000 atoms Performance: 8.912 ns/day, 2.693 hours/ns, 103.149 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5003 | 9.5003 | 9.5003 | 0.0 | 98.00 Neigh | 0.063946 | 0.063946 | 0.063946 | 0.0 | 0.66 Comm | 0.036972 | 0.036972 | 0.036972 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.081195 | 0.081195 | 0.081195 | 0.0 | 0.84 Other | | 0.01223 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6329 ave 6329 max 6329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468948 ave 468948 max 468948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468948 Ave neighs/atom = 234.474 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.902073560708, Press = 0.111978046027411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -3084.501 -3084.501 -3159.1523 -3159.1523 288.90827 288.90827 135018.03 135018.03 -180.77485 -180.77485 76000 -3079.8945 -3079.8945 -3153.6353 -3153.6353 285.38426 285.38426 134731.09 134731.09 106.26973 106.26973 Loop time of 9.77191 on 1 procs for 1000 steps with 2000 atoms Performance: 8.842 ns/day, 2.714 hours/ns, 102.334 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5789 | 9.5789 | 9.5789 | 0.0 | 98.02 Neigh | 0.061769 | 0.061769 | 0.061769 | 0.0 | 0.63 Comm | 0.037364 | 0.037364 | 0.037364 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.081611 | 0.081611 | 0.081611 | 0.0 | 0.84 Other | | 0.01224 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6307 ave 6307 max 6307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468270 ave 468270 max 468270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468270 Ave neighs/atom = 234.135 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.936278135401, Press = 0.16850160787663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -3079.8945 -3079.8945 -3153.6353 -3153.6353 285.38426 285.38426 134731.09 134731.09 106.26973 106.26973 77000 -3081.6872 -3081.6872 -3157.1747 -3157.1747 292.14436 292.14436 134737.94 134737.94 40.593646 40.593646 Loop time of 9.82981 on 1 procs for 1000 steps with 2000 atoms Performance: 8.790 ns/day, 2.731 hours/ns, 101.731 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6384 | 9.6384 | 9.6384 | 0.0 | 98.05 Neigh | 0.059781 | 0.059781 | 0.059781 | 0.0 | 0.61 Comm | 0.037343 | 0.037343 | 0.037343 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.082084 | 0.082084 | 0.082084 | 0.0 | 0.84 Other | | 0.01221 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6303 ave 6303 max 6303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468854 ave 468854 max 468854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468854 Ave neighs/atom = 234.427 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.945389526707, Press = 0.211484095042444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -3081.6872 -3081.6872 -3157.1747 -3157.1747 292.14436 292.14436 134737.94 134737.94 40.593646 40.593646 78000 -3079.308 -3079.308 -3154.9549 -3154.9549 292.7614 292.7614 134961.36 134961.36 -48.722147 -48.722147 Loop time of 9.21127 on 1 procs for 1000 steps with 2000 atoms Performance: 9.380 ns/day, 2.559 hours/ns, 108.563 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0389 | 9.0389 | 9.0389 | 0.0 | 98.13 Neigh | 0.046547 | 0.046547 | 0.046547 | 0.0 | 0.51 Comm | 0.035786 | 0.035786 | 0.035786 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.078397 | 0.078397 | 0.078397 | 0.0 | 0.85 Other | | 0.01164 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6330 ave 6330 max 6330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468856 ave 468856 max 468856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468856 Ave neighs/atom = 234.428 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.921643500385, Press = 0.199827571011565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -3079.308 -3079.308 -3154.9549 -3154.9549 292.7614 292.7614 134961.36 134961.36 -48.722147 -48.722147 79000 -3078.7541 -3078.7541 -3155.0984 -3155.0984 295.46017 295.46017 134757.19 134757.19 79.557697 79.557697 Loop time of 9.49689 on 1 procs for 1000 steps with 2000 atoms Performance: 9.098 ns/day, 2.638 hours/ns, 105.298 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3205 | 9.3205 | 9.3205 | 0.0 | 98.14 Neigh | 0.046831 | 0.046831 | 0.046831 | 0.0 | 0.49 Comm | 0.036871 | 0.036871 | 0.036871 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.080568 | 0.080568 | 0.080568 | 0.0 | 0.85 Other | | 0.01209 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6269 ave 6269 max 6269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468604 ave 468604 max 468604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468604 Ave neighs/atom = 234.302 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.946382303521, Press = 0.0968478481632607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -3078.7541 -3078.7541 -3155.0984 -3155.0984 295.46017 295.46017 134757.19 134757.19 79.557697 79.557697 80000 -3081.03 -3081.03 -3157.3208 -3157.3208 295.2533 295.2533 134292.39 134292.39 306.34471 306.34471 Loop time of 9.72554 on 1 procs for 1000 steps with 2000 atoms Performance: 8.884 ns/day, 2.702 hours/ns, 102.822 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5386 | 9.5386 | 9.5386 | 0.0 | 98.08 Neigh | 0.056339 | 0.056339 | 0.056339 | 0.0 | 0.58 Comm | 0.037199 | 0.037199 | 0.037199 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.081324 | 0.081324 | 0.081324 | 0.0 | 0.84 Other | | 0.01205 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6328 ave 6328 max 6328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 473320 ave 473320 max 473320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473320 Ave neighs/atom = 236.66 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.943939192592, Press = 0.20278867431517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -3081.03 -3081.03 -3157.3208 -3157.3208 295.2533 295.2533 134292.39 134292.39 306.34471 306.34471 81000 -3078.8876 -3078.8876 -3156.4965 -3156.4965 300.35427 300.35427 134811.16 134811.16 17.196211 17.196211 Loop time of 9.80027 on 1 procs for 1000 steps with 2000 atoms Performance: 8.816 ns/day, 2.722 hours/ns, 102.038 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6186 | 9.6186 | 9.6186 | 0.0 | 98.15 Neigh | 0.050541 | 0.050541 | 0.050541 | 0.0 | 0.52 Comm | 0.037019 | 0.037019 | 0.037019 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.08172 | 0.08172 | 0.08172 | 0.0 | 0.83 Other | | 0.01236 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6291 ave 6291 max 6291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467750 ave 467750 max 467750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467750 Ave neighs/atom = 233.875 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.953131380262, Press = 0.37141403995159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -3078.8876 -3078.8876 -3156.4965 -3156.4965 300.35427 300.35427 134811.16 134811.16 17.196211 17.196211 82000 -3079.1262 -3079.1262 -3156.0455 -3156.0455 297.68557 297.68557 135182.16 135182.16 -207.58986 -207.58986 Loop time of 9.86729 on 1 procs for 1000 steps with 2000 atoms Performance: 8.756 ns/day, 2.741 hours/ns, 101.345 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6704 | 9.6704 | 9.6704 | 0.0 | 98.00 Neigh | 0.063993 | 0.063993 | 0.063993 | 0.0 | 0.65 Comm | 0.037878 | 0.037878 | 0.037878 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.082543 | 0.082543 | 0.082543 | 0.0 | 0.84 Other | | 0.01247 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467388 ave 467388 max 467388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467388 Ave neighs/atom = 233.694 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.940698265174, Press = 0.194125015195393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -3079.1262 -3079.1262 -3156.0455 -3156.0455 297.68557 297.68557 135182.16 135182.16 -207.58986 -207.58986 83000 -3079.6668 -3079.6668 -3156.0205 -3156.0205 295.49657 295.49657 134973.82 134973.82 -79.552135 -79.552135 Loop time of 10.1195 on 1 procs for 1000 steps with 2000 atoms Performance: 8.538 ns/day, 2.811 hours/ns, 98.819 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9346 | 9.9346 | 9.9346 | 0.0 | 98.17 Neigh | 0.050829 | 0.050829 | 0.050829 | 0.0 | 0.50 Comm | 0.037892 | 0.037892 | 0.037892 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.083463 | 0.083463 | 0.083463 | 0.0 | 0.82 Other | | 0.01269 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6324 ave 6324 max 6324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470024 ave 470024 max 470024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470024 Ave neighs/atom = 235.012 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.924042578291, Press = 0.128600296924848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -3079.6668 -3079.6668 -3156.0205 -3156.0205 295.49657 295.49657 134973.82 134973.82 -79.552135 -79.552135 84000 -3079.7291 -3079.7291 -3155.7948 -3155.7948 294.38217 294.38217 134794.51 134794.51 34.275962 34.275962 Loop time of 9.88273 on 1 procs for 1000 steps with 2000 atoms Performance: 8.743 ns/day, 2.745 hours/ns, 101.187 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6864 | 9.6864 | 9.6864 | 0.0 | 98.01 Neigh | 0.064384 | 0.064384 | 0.064384 | 0.0 | 0.65 Comm | 0.037233 | 0.037233 | 0.037233 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082533 | 0.082533 | 0.082533 | 0.0 | 0.84 Other | | 0.01215 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6375 ave 6375 max 6375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468926 ave 468926 max 468926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468926 Ave neighs/atom = 234.463 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.915932812505, Press = 0.156906685792312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -3079.7291 -3079.7291 -3155.7948 -3155.7948 294.38217 294.38217 134794.51 134794.51 34.275962 34.275962 85000 -3077.6375 -3077.6375 -3154.1022 -3154.1022 295.92608 295.92608 134797.2 134797.2 67.381184 67.381184 Loop time of 9.21037 on 1 procs for 1000 steps with 2000 atoms Performance: 9.381 ns/day, 2.558 hours/ns, 108.573 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.024 | 9.024 | 9.024 | 0.0 | 97.98 Neigh | 0.060479 | 0.060479 | 0.060479 | 0.0 | 0.66 Comm | 0.036024 | 0.036024 | 0.036024 | 0.0 | 0.39 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.078278 | 0.078278 | 0.078278 | 0.0 | 0.85 Other | | 0.01154 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6314 ave 6314 max 6314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470012 ave 470012 max 470012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470012 Ave neighs/atom = 235.006 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.930976324169, Press = 0.216359109530276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -3077.6375 -3077.6375 -3154.1022 -3154.1022 295.92608 295.92608 134797.2 134797.2 67.381184 67.381184 86000 -3079.8764 -3079.8764 -3155.4863 -3155.4863 292.61802 292.61802 135001.6 135001.6 -95.767166 -95.767166 Loop time of 9.941 on 1 procs for 1000 steps with 2000 atoms Performance: 8.691 ns/day, 2.761 hours/ns, 100.594 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7447 | 9.7447 | 9.7447 | 0.0 | 98.03 Neigh | 0.064232 | 0.064232 | 0.064232 | 0.0 | 0.65 Comm | 0.037607 | 0.037607 | 0.037607 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.08218 | 0.08218 | 0.08218 | 0.0 | 0.83 Other | | 0.01222 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6268 ave 6268 max 6268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469450 ave 469450 max 469450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469450 Ave neighs/atom = 234.725 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.933252463467, Press = 0.210740522301352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -3079.8764 -3079.8764 -3155.4863 -3155.4863 292.61802 292.61802 135001.6 135001.6 -95.767166 -95.767166 87000 -3078.1834 -3078.1834 -3155.2181 -3155.2181 298.13227 298.13227 135095.35 135095.35 -134.64181 -134.64181 Loop time of 9.73539 on 1 procs for 1000 steps with 2000 atoms Performance: 8.875 ns/day, 2.704 hours/ns, 102.718 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5396 | 9.5396 | 9.5396 | 0.0 | 97.99 Neigh | 0.064818 | 0.064818 | 0.064818 | 0.0 | 0.67 Comm | 0.037142 | 0.037142 | 0.037142 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.081635 | 0.081635 | 0.081635 | 0.0 | 0.84 Other | | 0.01219 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6304 ave 6304 max 6304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467506 ave 467506 max 467506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467506 Ave neighs/atom = 233.753 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.947797819079, Press = 0.0477051697957223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -3078.1834 -3078.1834 -3155.2181 -3155.2181 298.13227 298.13227 135095.35 135095.35 -134.64181 -134.64181 88000 -3081.3678 -3081.3678 -3155.6318 -3155.6318 287.40948 287.40948 134350.57 134350.57 307.13728 307.13728 Loop time of 9.39328 on 1 procs for 1000 steps with 2000 atoms Performance: 9.198 ns/day, 2.609 hours/ns, 106.459 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2003 | 9.2003 | 9.2003 | 0.0 | 97.95 Neigh | 0.064993 | 0.064993 | 0.064993 | 0.0 | 0.69 Comm | 0.036482 | 0.036482 | 0.036482 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.07949 | 0.07949 | 0.07949 | 0.0 | 0.85 Other | | 0.01196 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6345 ave 6345 max 6345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469968 ave 469968 max 469968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469968 Ave neighs/atom = 234.984 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.937351208624, Press = -0.019430294392394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -3081.3678 -3081.3678 -3155.6318 -3155.6318 287.40948 287.40948 134350.57 134350.57 307.13728 307.13728 89000 -3078.7337 -3078.7337 -3154.5894 -3154.5894 293.56935 293.56935 134546.87 134546.87 220.24938 220.24938 Loop time of 9.98508 on 1 procs for 1000 steps with 2000 atoms Performance: 8.653 ns/day, 2.774 hours/ns, 100.149 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.771 | 9.771 | 9.771 | 0.0 | 97.86 Neigh | 0.08162 | 0.08162 | 0.08162 | 0.0 | 0.82 Comm | 0.03761 | 0.03761 | 0.03761 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.082652 | 0.082652 | 0.082652 | 0.0 | 0.83 Other | | 0.01219 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6294 ave 6294 max 6294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470640 ave 470640 max 470640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470640 Ave neighs/atom = 235.32 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.919696542342, Press = 0.26923846967336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -3078.7337 -3078.7337 -3154.5894 -3154.5894 293.56935 293.56935 134546.87 134546.87 220.24938 220.24938 90000 -3079.068 -3079.068 -3155.5989 -3155.5989 296.18266 296.18266 134963.97 134963.97 -71.857253 -71.857253 Loop time of 9.40808 on 1 procs for 1000 steps with 2000 atoms Performance: 9.184 ns/day, 2.613 hours/ns, 106.292 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2298 | 9.2298 | 9.2298 | 0.0 | 98.10 Neigh | 0.050225 | 0.050225 | 0.050225 | 0.0 | 0.53 Comm | 0.036346 | 0.036346 | 0.036346 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.07975 | 0.07975 | 0.07975 | 0.0 | 0.85 Other | | 0.01195 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6371 ave 6371 max 6371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469170 ave 469170 max 469170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469170 Ave neighs/atom = 234.585 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.934270188604, Press = 0.240130257364842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -3079.068 -3079.068 -3155.5989 -3155.5989 296.18266 296.18266 134963.97 134963.97 -71.857253 -71.857253 91000 -3081.3744 -3081.3744 -3157.4451 -3157.4451 294.40169 294.40169 135059.68 135059.68 -167.82514 -167.82514 Loop time of 9.62293 on 1 procs for 1000 steps with 2000 atoms Performance: 8.979 ns/day, 2.673 hours/ns, 103.918 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.433 | 9.433 | 9.433 | 0.0 | 98.03 Neigh | 0.060436 | 0.060436 | 0.060436 | 0.0 | 0.63 Comm | 0.036919 | 0.036919 | 0.036919 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.080406 | 0.080406 | 0.080406 | 0.0 | 0.84 Other | | 0.01214 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6327 ave 6327 max 6327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468210 ave 468210 max 468210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468210 Ave neighs/atom = 234.105 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.944873258357, Press = 0.141944859479391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -3081.3744 -3081.3744 -3157.4451 -3157.4451 294.40169 294.40169 135059.68 135059.68 -167.82514 -167.82514 92000 -3080.8301 -3080.8301 -3156.1572 -3156.1572 291.52355 291.52355 134827 134827 -5.4539993 -5.4539993 Loop time of 10.9677 on 1 procs for 1000 steps with 2000 atoms Performance: 7.878 ns/day, 3.047 hours/ns, 91.177 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.768 | 10.768 | 10.768 | 0.0 | 98.18 Neigh | 0.047013 | 0.047013 | 0.047013 | 0.0 | 0.43 Comm | 0.037745 | 0.037745 | 0.037745 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1025 | 0.1025 | 0.1025 | 0.0 | 0.93 Other | | 0.01235 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6230 ave 6230 max 6230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468046 ave 468046 max 468046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468046 Ave neighs/atom = 234.023 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.945529483749, Press = 0.0390099152471785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -3080.8301 -3080.8301 -3156.1572 -3156.1572 291.52355 291.52355 134827 134827 -5.4539993 -5.4539993 93000 -3078.217 -3078.217 -3154.7036 -3154.7036 296.01115 296.01115 134376.63 134376.63 332.49869 332.49869 Loop time of 12.494 on 1 procs for 1000 steps with 2000 atoms Performance: 6.915 ns/day, 3.471 hours/ns, 80.038 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.254 | 12.254 | 12.254 | 0.0 | 98.08 Neigh | 0.085317 | 0.085317 | 0.085317 | 0.0 | 0.68 Comm | 0.038697 | 0.038697 | 0.038697 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10391 | 0.10391 | 0.10391 | 0.0 | 0.83 Other | | 0.01227 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6391 ave 6391 max 6391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469544 ave 469544 max 469544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469544 Ave neighs/atom = 234.772 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 134852.516024658 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0