# 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 ${latticeconst_converted} lattice bcc 5.07968819141388 Lattice spacing in x,y,z = 5.07969 5.07969 5.07969 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (50.7969 50.7969 50.7969) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000628948 secs variable mass_converted equal 137.327*${_u_mass} variable mass_converted equal 137.327*1 kim_interactions Ba #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ba__MO_143487634619_004 pair_coeff * * Ba #=== END kim_interactions ==================================== 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) = 5.424 | 5.424 | 5.424 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 20.6472 on 1 procs for 1000 steps with 2000 atoms Performance: 4.185 ns/day, 5.735 hours/ns, 48.433 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.283 | 20.283 | 20.283 | 0.0 | 98.23 Neigh | 0.09928 | 0.09928 | 0.09928 | 0.0 | 0.48 Comm | 0.080384 | 0.080384 | 0.080384 | 0.0 | 0.39 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.16903 | 0.16903 | 0.16903 | 0.0 | 0.82 Other | | 0.01593 | | | 0.08 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3068.7427 -3068.7427 -3145.9807 -3145.9807 298.91929 298.91929 134879.3 134879.3 203.26532 203.26532 2000 -3077.8032 -3077.8032 -3153.9145 -3153.9145 294.55845 294.55845 135197.28 135197.28 -156.5913 -156.5913 Loop time of 24.4256 on 1 procs for 1000 steps with 2000 atoms Performance: 3.537 ns/day, 6.785 hours/ns, 40.941 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.874 | 23.874 | 23.874 | 0.0 | 97.74 Neigh | 0.19887 | 0.19887 | 0.19887 | 0.0 | 0.81 Comm | 0.09828 | 0.09828 | 0.09828 | 0.0 | 0.40 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.2207 | 0.2207 | 0.2207 | 0.0 | 0.90 Other | | 0.03416 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6284 ave 6284 max 6284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466638 ave 466638 max 466638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466638 Ave neighs/atom = 233.319 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -3077.8032 -3077.8032 -3153.9145 -3153.9145 294.55845 294.55845 135197.28 135197.28 -156.5913 -156.5913 3000 -3078.5843 -3078.5843 -3154.1602 -3154.1602 292.48633 292.48633 134978.08 134978.08 -35.485379 -35.485379 Loop time of 21.2539 on 1 procs for 1000 steps with 2000 atoms Performance: 4.065 ns/day, 5.904 hours/ns, 47.050 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.879 | 20.879 | 20.879 | 0.0 | 98.24 Neigh | 0.12099 | 0.12099 | 0.12099 | 0.0 | 0.57 Comm | 0.066103 | 0.066103 | 0.066103 | 0.0 | 0.31 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.14561 | 0.14561 | 0.14561 | 0.0 | 0.69 Other | | 0.04181 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466084 ave 466084 max 466084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466084 Ave neighs/atom = 233.042 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -3078.5843 -3078.5843 -3154.1602 -3154.1602 292.48633 292.48633 134978.08 134978.08 -35.485379 -35.485379 4000 -3077.1338 -3077.1338 -3154.582 -3154.582 299.73252 299.73252 134793.28 134793.28 81.746088 81.746088 Loop time of 22.3997 on 1 procs for 1000 steps with 2000 atoms Performance: 3.857 ns/day, 6.222 hours/ns, 44.643 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.983 | 21.983 | 21.983 | 0.0 | 98.14 Neigh | 0.17177 | 0.17177 | 0.17177 | 0.0 | 0.77 Comm | 0.066751 | 0.066751 | 0.066751 | 0.0 | 0.30 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.14375 | 0.14375 | 0.14375 | 0.0 | 0.64 Other | | 0.0346 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6340 ave 6340 max 6340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467260 ave 467260 max 467260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467260 Ave neighs/atom = 233.63 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -3077.1338 -3077.1338 -3154.582 -3154.582 299.73252 299.73252 134793.28 134793.28 81.746088 81.746088 5000 -3077.8635 -3077.8635 -3155.374 -3155.374 299.97358 299.97358 134620.83 134620.83 160.06412 160.06412 Loop time of 18.1526 on 1 procs for 1000 steps with 2000 atoms Performance: 4.760 ns/day, 5.042 hours/ns, 55.088 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.814 | 17.814 | 17.814 | 0.0 | 98.13 Neigh | 0.11662 | 0.11662 | 0.11662 | 0.0 | 0.64 Comm | 0.052779 | 0.052779 | 0.052779 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15327 | 0.15327 | 0.15327 | 0.0 | 0.84 Other | | 0.01636 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6319 ave 6319 max 6319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470954 ave 470954 max 470954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470954 Ave neighs/atom = 235.477 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 300.54104248826, Press = 133.582596089519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -3077.8635 -3077.8635 -3155.374 -3155.374 299.97358 299.97358 134620.83 134620.83 160.06412 160.06412 6000 -3078.3988 -3078.3988 -3154.8484 -3154.8484 295.86759 295.86759 135085.36 135085.36 -124.71152 -124.71152 Loop time of 18.9963 on 1 procs for 1000 steps with 2000 atoms Performance: 4.548 ns/day, 5.277 hours/ns, 52.642 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.692 | 18.692 | 18.692 | 0.0 | 98.40 Neigh | 0.087756 | 0.087756 | 0.087756 | 0.0 | 0.46 Comm | 0.053569 | 0.053569 | 0.053569 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14687 | 0.14687 | 0.14687 | 0.0 | 0.77 Other | | 0.01619 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6230 ave 6230 max 6230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469922 ave 469922 max 469922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469922 Ave neighs/atom = 234.961 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.264531035813, Press = 21.0728458878213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -3078.3988 -3078.3988 -3154.8484 -3154.8484 295.86759 295.86759 135085.36 135085.36 -124.71152 -124.71152 7000 -3078.9502 -3078.9502 -3154.4268 -3154.4268 292.10257 292.10257 135390.02 135390.02 -295.31385 -295.31385 Loop time of 22.8501 on 1 procs for 1000 steps with 2000 atoms Performance: 3.781 ns/day, 6.347 hours/ns, 43.763 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.42 | 22.42 | 22.42 | 0.0 | 98.12 Neigh | 0.1386 | 0.1386 | 0.1386 | 0.0 | 0.61 Comm | 0.089708 | 0.089708 | 0.089708 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18619 | 0.18619 | 0.18619 | 0.0 | 0.81 Other | | 0.01571 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6331 ave 6331 max 6331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465180 ave 465180 max 465180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465180 Ave neighs/atom = 232.59 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.130525034886, Press = 1.08511447042132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -3078.9502 -3078.9502 -3154.4268 -3154.4268 292.10257 292.10257 135390.02 135390.02 -295.31385 -295.31385 8000 -3081.8759 -3081.8759 -3156.7625 -3156.7625 289.81878 289.81878 134788.33 134788.33 27.693989 27.693989 Loop time of 19.811 on 1 procs for 1000 steps with 2000 atoms Performance: 4.361 ns/day, 5.503 hours/ns, 50.477 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.407 | 19.407 | 19.407 | 0.0 | 97.96 Neigh | 0.1298 | 0.1298 | 0.1298 | 0.0 | 0.66 Comm | 0.053583 | 0.053583 | 0.053583 | 0.0 | 0.27 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.16038 | 0.16038 | 0.16038 | 0.0 | 0.81 Other | | 0.05991 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6331 ave 6331 max 6331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469930 ave 469930 max 469930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469930 Ave neighs/atom = 234.965 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.011685290425, Press = 0.611495022811222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -3081.8759 -3081.8759 -3156.7625 -3156.7625 289.81878 289.81878 134788.33 134788.33 27.693989 27.693989 9000 -3081.8759 -3081.8759 -3157.5929 -3157.5929 293.0328 293.0328 134642.15 134642.15 87.777111 87.777111 Loop time of 19.0435 on 1 procs for 1000 steps with 2000 atoms Performance: 4.537 ns/day, 5.290 hours/ns, 52.511 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.645 | 18.645 | 18.645 | 0.0 | 97.91 Neigh | 0.13204 | 0.13204 | 0.13204 | 0.0 | 0.69 Comm | 0.053621 | 0.053621 | 0.053621 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18437 | 0.18437 | 0.18437 | 0.0 | 0.97 Other | | 0.02866 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6260 ave 6260 max 6260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468200 ave 468200 max 468200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468200 Ave neighs/atom = 234.1 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.371964995087, Press = 2.02223234582333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -3081.8759 -3081.8759 -3157.5929 -3157.5929 293.0328 293.0328 134642.15 134642.15 87.777111 87.777111 10000 -3079.8219 -3079.8219 -3155.5556 -3155.5556 293.09742 293.09742 134878.28 134878.28 -20.886364 -20.886364 Loop time of 20.6262 on 1 procs for 1000 steps with 2000 atoms Performance: 4.189 ns/day, 5.729 hours/ns, 48.482 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.25 | 20.25 | 20.25 | 0.0 | 98.18 Neigh | 0.093045 | 0.093045 | 0.093045 | 0.0 | 0.45 Comm | 0.074745 | 0.074745 | 0.074745 | 0.0 | 0.36 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.19185 | 0.19185 | 0.19185 | 0.0 | 0.93 Other | | 0.01598 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6357 ave 6357 max 6357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469050 ave 469050 max 469050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469050 Ave neighs/atom = 234.525 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.228038657483, Press = 3.29640655312531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -3079.8219 -3079.8219 -3155.5556 -3155.5556 293.09742 293.09742 134878.28 134878.28 -20.886364 -20.886364 11000 -3079.3272 -3079.3272 -3155.3935 -3155.3935 294.38449 294.38449 135257.69 135257.69 -240.26936 -240.26936 Loop time of 19.5201 on 1 procs for 1000 steps with 2000 atoms Performance: 4.426 ns/day, 5.422 hours/ns, 51.229 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.16 | 19.16 | 19.16 | 0.0 | 98.15 Neigh | 0.10449 | 0.10449 | 0.10449 | 0.0 | 0.54 Comm | 0.077053 | 0.077053 | 0.077053 | 0.0 | 0.39 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.16278 | 0.16278 | 0.16278 | 0.0 | 0.83 Other | | 0.01588 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6401 ave 6401 max 6401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471526 ave 471526 max 471526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471526 Ave neighs/atom = 235.763 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.026775021668, Press = 1.3491407363972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -3079.3272 -3079.3272 -3155.3935 -3155.3935 294.38449 294.38449 135257.69 135257.69 -240.26936 -240.26936 12000 -3079.4702 -3079.4702 -3153.667 -3153.667 287.14951 287.14951 134945.58 134945.58 -35.901732 -35.901732 Loop time of 19.2452 on 1 procs for 1000 steps with 2000 atoms Performance: 4.489 ns/day, 5.346 hours/ns, 51.961 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.851 | 18.851 | 18.851 | 0.0 | 97.95 Neigh | 0.14316 | 0.14316 | 0.14316 | 0.0 | 0.74 Comm | 0.068955 | 0.068955 | 0.068955 | 0.0 | 0.36 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.16654 | 0.16654 | 0.16654 | 0.0 | 0.87 Other | | 0.01561 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6267 ave 6267 max 6267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465122 ave 465122 max 465122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465122 Ave neighs/atom = 232.561 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.068990997865, Press = -1.56654391570381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -3079.4702 -3079.4702 -3153.667 -3153.667 287.14951 287.14951 134945.58 134945.58 -35.901732 -35.901732 13000 -3077.2684 -3077.2684 -3153.3633 -3153.3633 294.49523 294.49523 134339.77 134339.77 364.48219 364.48219 Loop time of 19.743 on 1 procs for 1000 steps with 2000 atoms Performance: 4.376 ns/day, 5.484 hours/ns, 50.651 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.328 | 19.328 | 19.328 | 0.0 | 97.90 Neigh | 0.14198 | 0.14198 | 0.14198 | 0.0 | 0.72 Comm | 0.089496 | 0.089496 | 0.089496 | 0.0 | 0.45 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.15016 | 0.15016 | 0.15016 | 0.0 | 0.76 Other | | 0.03353 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6471 ave 6471 max 6471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472132 ave 472132 max 472132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472132 Ave neighs/atom = 236.066 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.230161094272, Press = 0.691651847026428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -3077.2684 -3077.2684 -3153.3633 -3153.3633 294.49523 294.49523 134339.77 134339.77 364.48219 364.48219 14000 -3077.5664 -3077.5664 -3155.252 -3155.252 300.65121 300.65121 134784.7 134784.7 56.93108 56.93108 Loop time of 17.7789 on 1 procs for 1000 steps with 2000 atoms Performance: 4.860 ns/day, 4.939 hours/ns, 56.246 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.429 | 17.429 | 17.429 | 0.0 | 98.03 Neigh | 0.13395 | 0.13395 | 0.13395 | 0.0 | 0.75 Comm | 0.054668 | 0.054668 | 0.054668 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14574 | 0.14574 | 0.14574 | 0.0 | 0.82 Other | | 0.01552 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6354 ave 6354 max 6354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471152 ave 471152 max 471152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471152 Ave neighs/atom = 235.576 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.21325614159, Press = 1.85637467110579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -3077.5664 -3077.5664 -3155.252 -3155.252 300.65121 300.65121 134784.7 134784.7 56.93108 56.93108 15000 -3080.8726 -3080.8726 -3156.127 -3156.127 291.24245 291.24245 135107.37 135107.37 -173.19559 -173.19559 Loop time of 19.851 on 1 procs for 1000 steps with 2000 atoms Performance: 4.352 ns/day, 5.514 hours/ns, 50.375 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.497 | 19.497 | 19.497 | 0.0 | 98.21 Neigh | 0.12568 | 0.12568 | 0.12568 | 0.0 | 0.63 Comm | 0.066967 | 0.066967 | 0.066967 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14592 | 0.14592 | 0.14592 | 0.0 | 0.74 Other | | 0.01588 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6278 ave 6278 max 6278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468708 ave 468708 max 468708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468708 Ave neighs/atom = 234.354 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.0212402925, Press = 1.47718041458093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -3080.8726 -3080.8726 -3156.127 -3156.127 291.24245 291.24245 135107.37 135107.37 -173.19559 -173.19559 16000 -3078.6294 -3078.6294 -3155.0378 -3155.0378 295.70807 295.70807 135113.09 135113.09 -150.22352 -150.22352 Loop time of 18.4978 on 1 procs for 1000 steps with 2000 atoms Performance: 4.671 ns/day, 5.138 hours/ns, 54.060 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.197 | 18.197 | 18.197 | 0.0 | 98.37 Neigh | 0.071124 | 0.071124 | 0.071124 | 0.0 | 0.38 Comm | 0.066225 | 0.066225 | 0.066225 | 0.0 | 0.36 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14775 | 0.14775 | 0.14775 | 0.0 | 0.80 Other | | 0.01567 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6304 ave 6304 max 6304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471138 ave 471138 max 471138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471138 Ave neighs/atom = 235.569 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.889065524155, Press = 0.163826122744347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -3078.6294 -3078.6294 -3155.0378 -3155.0378 295.70807 295.70807 135113.09 135113.09 -150.22352 -150.22352 17000 -3079.7007 -3079.7007 -3154.9726 -3154.9726 291.30999 291.30999 134618.85 134618.85 142.1737 142.1737 Loop time of 17.8533 on 1 procs for 1000 steps with 2000 atoms Performance: 4.839 ns/day, 4.959 hours/ns, 56.012 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.535 | 17.535 | 17.535 | 0.0 | 98.22 Neigh | 0.10623 | 0.10623 | 0.10623 | 0.0 | 0.60 Comm | 0.055331 | 0.055331 | 0.055331 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14043 | 0.14043 | 0.14043 | 0.0 | 0.79 Other | | 0.01601 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6341 ave 6341 max 6341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468498 ave 468498 max 468498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468498 Ave neighs/atom = 234.249 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.839247562232, Press = 0.309762296657707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -3079.7007 -3079.7007 -3154.9726 -3154.9726 291.30999 291.30999 134618.85 134618.85 142.1737 142.1737 18000 -3079.623 -3079.623 -3157.0028 -3157.0028 299.4681 299.4681 134405.54 134405.54 260.31511 260.31511 Loop time of 18.6502 on 1 procs for 1000 steps with 2000 atoms Performance: 4.633 ns/day, 5.181 hours/ns, 53.619 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.27 | 18.27 | 18.27 | 0.0 | 97.96 Neigh | 0.1079 | 0.1079 | 0.1079 | 0.0 | 0.58 Comm | 0.06641 | 0.06641 | 0.06641 | 0.0 | 0.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1902 | 0.1902 | 0.1902 | 0.0 | 1.02 Other | | 0.01587 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6338 ave 6338 max 6338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472872 ave 472872 max 472872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472872 Ave neighs/atom = 236.436 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.836409292538, Press = 1.67292849993805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -3079.623 -3079.623 -3157.0028 -3157.0028 299.4681 299.4681 134405.54 134405.54 260.31511 260.31511 19000 -3081.8212 -3081.8212 -3156.3196 -3156.3196 288.31623 288.31623 135166.07 135166.07 -211.29234 -211.29234 Loop time of 18.422 on 1 procs for 1000 steps with 2000 atoms Performance: 4.690 ns/day, 5.117 hours/ns, 54.283 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.09 | 18.09 | 18.09 | 0.0 | 98.20 Neigh | 0.10008 | 0.10008 | 0.10008 | 0.0 | 0.54 Comm | 0.066178 | 0.066178 | 0.066178 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14902 | 0.14902 | 0.14902 | 0.0 | 0.81 Other | | 0.01623 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6373 ave 6373 max 6373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 473714 ave 473714 max 473714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473714 Ave neighs/atom = 236.857 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.797606490389, Press = 1.82802397418661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -3081.8212 -3081.8212 -3156.3196 -3156.3196 288.31623 288.31623 135166.07 135166.07 -211.29234 -211.29234 20000 -3081.7409 -3081.7409 -3157.1609 -3157.1609 291.88296 291.88296 135072.43 135072.43 -181.92632 -181.92632 Loop time of 18.7108 on 1 procs for 1000 steps with 2000 atoms Performance: 4.618 ns/day, 5.197 hours/ns, 53.445 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.306 | 18.306 | 18.306 | 0.0 | 97.83 Neigh | 0.13679 | 0.13679 | 0.13679 | 0.0 | 0.73 Comm | 0.09295 | 0.09295 | 0.09295 | 0.0 | 0.50 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15856 | 0.15856 | 0.15856 | 0.0 | 0.85 Other | | 0.01685 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6314 ave 6314 max 6314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468726 ave 468726 max 468726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468726 Ave neighs/atom = 234.363 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.788259788199, Press = 0.406997721647391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -3081.7409 -3081.7409 -3157.1609 -3157.1609 291.88296 291.88296 135072.43 135072.43 -181.92632 -181.92632 21000 -3079.4316 -3079.4316 -3154.8617 -3154.8617 291.92232 291.92232 134803.81 134803.81 34.725073 34.725073 Loop time of 17.4443 on 1 procs for 1000 steps with 2000 atoms Performance: 4.953 ns/day, 4.846 hours/ns, 57.325 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.053 | 17.053 | 17.053 | 0.0 | 97.76 Neigh | 0.14449 | 0.14449 | 0.14449 | 0.0 | 0.83 Comm | 0.085374 | 0.085374 | 0.085374 | 0.0 | 0.49 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.14604 | 0.14604 | 0.14604 | 0.0 | 0.84 Other | | 0.01548 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6302 ave 6302 max 6302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469410 ave 469410 max 469410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469410 Ave neighs/atom = 234.705 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.754313691391, Press = 0.189815795349563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -3079.4316 -3079.4316 -3154.8617 -3154.8617 291.92232 291.92232 134803.81 134803.81 34.725073 34.725073 22000 -3081.8458 -3081.8458 -3157.3752 -3157.3752 292.30638 292.30638 134557.15 134557.15 136.75518 136.75518 Loop time of 17.602 on 1 procs for 1000 steps with 2000 atoms Performance: 4.909 ns/day, 4.889 hours/ns, 56.812 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.323 | 17.323 | 17.323 | 0.0 | 98.41 Neigh | 0.093229 | 0.093229 | 0.093229 | 0.0 | 0.53 Comm | 0.052605 | 0.052605 | 0.052605 | 0.0 | 0.30 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.11785 | 0.11785 | 0.11785 | 0.0 | 0.67 Other | | 0.01545 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6312 ave 6312 max 6312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469052 ave 469052 max 469052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469052 Ave neighs/atom = 234.526 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.833385787442, Press = 0.63777843774233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -3081.8458 -3081.8458 -3157.3752 -3157.3752 292.30638 292.30638 134557.15 134557.15 136.75518 136.75518 23000 -3079.9694 -3079.9694 -3156.4159 -3156.4159 295.85564 295.85564 134769.63 134769.63 41.897985 41.897985 Loop time of 19.3016 on 1 procs for 1000 steps with 2000 atoms Performance: 4.476 ns/day, 5.362 hours/ns, 51.809 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.922 | 18.922 | 18.922 | 0.0 | 98.03 Neigh | 0.13249 | 0.13249 | 0.13249 | 0.0 | 0.69 Comm | 0.070355 | 0.070355 | 0.070355 | 0.0 | 0.36 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14807 | 0.14807 | 0.14807 | 0.0 | 0.77 Other | | 0.02917 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6372 ave 6372 max 6372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471322 ave 471322 max 471322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471322 Ave neighs/atom = 235.661 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.789334392283, Press = 1.2302829005017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -3079.9694 -3079.9694 -3156.4159 -3156.4159 295.85564 295.85564 134769.63 134769.63 41.897985 41.897985 24000 -3085.9522 -3085.9522 -3158.8104 -3158.8104 281.96899 281.96899 135211.2 135211.2 -304.66724 -304.66724 Loop time of 20.3685 on 1 procs for 1000 steps with 2000 atoms Performance: 4.242 ns/day, 5.658 hours/ns, 49.095 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.993 | 19.993 | 19.993 | 0.0 | 98.16 Neigh | 0.13223 | 0.13223 | 0.13223 | 0.0 | 0.65 Comm | 0.053726 | 0.053726 | 0.053726 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16464 | 0.16464 | 0.16464 | 0.0 | 0.81 Other | | 0.02485 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6341 ave 6341 max 6341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472916 ave 472916 max 472916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472916 Ave neighs/atom = 236.458 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.7543630206, Press = 0.790709830294228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -3085.9522 -3085.9522 -3158.8104 -3158.8104 281.96899 281.96899 135211.2 135211.2 -304.66724 -304.66724 25000 -3082.7466 -3082.7466 -3156.5082 -3156.5082 285.46515 285.46515 134947.96 134947.96 -102.9034 -102.9034 Loop time of 18.1751 on 1 procs for 1000 steps with 2000 atoms Performance: 4.754 ns/day, 5.049 hours/ns, 55.020 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.884 | 17.884 | 17.884 | 0.0 | 98.40 Neigh | 0.095991 | 0.095991 | 0.095991 | 0.0 | 0.53 Comm | 0.053941 | 0.053941 | 0.053941 | 0.0 | 0.30 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12495 | 0.12495 | 0.12495 | 0.0 | 0.69 Other | | 0.01574 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6334 ave 6334 max 6334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467750 ave 467750 max 467750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467750 Ave neighs/atom = 233.875 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.66898755935, Press = -0.0075739413406844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -3082.7466 -3082.7466 -3156.5082 -3156.5082 285.46515 285.46515 134947.96 134947.96 -102.9034 -102.9034 26000 -3078.2792 -3078.2792 -3154.5646 -3154.5646 295.2322 295.2322 134759.25 134759.25 74.091506 74.091506 Loop time of 17.2913 on 1 procs for 1000 steps with 2000 atoms Performance: 4.997 ns/day, 4.803 hours/ns, 57.833 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.964 | 16.964 | 16.964 | 0.0 | 98.11 Neigh | 0.11217 | 0.11217 | 0.11217 | 0.0 | 0.65 Comm | 0.053346 | 0.053346 | 0.053346 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13169 | 0.13169 | 0.13169 | 0.0 | 0.76 Other | | 0.02964 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6366 ave 6366 max 6366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468854 ave 468854 max 468854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468854 Ave neighs/atom = 234.427 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.616986782821, Press = 0.371365998582985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -3078.2792 -3078.2792 -3154.5646 -3154.5646 295.2322 295.2322 134759.25 134759.25 74.091506 74.091506 27000 -3080.7674 -3080.7674 -3155.909 -3155.909 290.80585 290.80585 134686.25 134686.25 92.024726 92.024726 Loop time of 18.0388 on 1 procs for 1000 steps with 2000 atoms Performance: 4.790 ns/day, 5.011 hours/ns, 55.436 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.716 | 17.716 | 17.716 | 0.0 | 98.21 Neigh | 0.1157 | 0.1157 | 0.1157 | 0.0 | 0.64 Comm | 0.066951 | 0.066951 | 0.066951 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12078 | 0.12078 | 0.12078 | 0.0 | 0.67 Other | | 0.01887 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6284 ave 6284 max 6284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467884 ave 467884 max 467884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467884 Ave neighs/atom = 233.942 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.613129576871, Press = 0.593178843382983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -3080.7674 -3080.7674 -3155.909 -3155.909 290.80585 290.80585 134686.25 134686.25 92.024726 92.024726 28000 -3080.6991 -3080.6991 -3156.8393 -3156.8393 294.67049 294.67049 134966.32 134966.32 -87.601186 -87.601186 Loop time of 17.9525 on 1 procs for 1000 steps with 2000 atoms Performance: 4.813 ns/day, 4.987 hours/ns, 55.702 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.633 | 17.633 | 17.633 | 0.0 | 98.22 Neigh | 0.10394 | 0.10394 | 0.10394 | 0.0 | 0.58 Comm | 0.053283 | 0.053283 | 0.053283 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14687 | 0.14687 | 0.14687 | 0.0 | 0.82 Other | | 0.01576 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6304 ave 6304 max 6304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468252 ave 468252 max 468252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468252 Ave neighs/atom = 234.126 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.629157956988, Press = 0.562156484781118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -3080.6991 -3080.6991 -3156.8393 -3156.8393 294.67049 294.67049 134966.32 134966.32 -87.601186 -87.601186 29000 -3084.1841 -3084.1841 -3157.0877 -3157.0877 282.14426 282.14426 135086.5 135086.5 -197.63929 -197.63929 Loop time of 18.0692 on 1 procs for 1000 steps with 2000 atoms Performance: 4.782 ns/day, 5.019 hours/ns, 55.343 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.664 | 17.664 | 17.664 | 0.0 | 97.76 Neigh | 0.13201 | 0.13201 | 0.13201 | 0.0 | 0.73 Comm | 0.085809 | 0.085809 | 0.085809 | 0.0 | 0.47 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.17127 | 0.17127 | 0.17127 | 0.0 | 0.95 Other | | 0.01591 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6316 ave 6316 max 6316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468016 ave 468016 max 468016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468016 Ave neighs/atom = 234.008 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.558597762383, Press = 0.178042504873703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -3084.1841 -3084.1841 -3157.0877 -3157.0877 282.14426 282.14426 135086.5 135086.5 -197.63929 -197.63929 30000 -3077.17 -3077.17 -3152.8905 -3152.8905 293.04615 293.04615 134664.2 134664.2 176.94062 176.94062 Loop time of 18.8371 on 1 procs for 1000 steps with 2000 atoms Performance: 4.587 ns/day, 5.233 hours/ns, 53.087 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.476 | 18.476 | 18.476 | 0.0 | 98.08 Neigh | 0.14357 | 0.14357 | 0.14357 | 0.0 | 0.76 Comm | 0.054201 | 0.054201 | 0.054201 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13462 | 0.13462 | 0.13462 | 0.0 | 0.71 Other | | 0.02891 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6264 ave 6264 max 6264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466324 ave 466324 max 466324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466324 Ave neighs/atom = 233.162 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.587196562511, Press = -0.154693197194154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -3077.17 -3077.17 -3152.8905 -3152.8905 293.04615 293.04615 134664.2 134664.2 176.94062 176.94062 31000 -3080.949 -3080.949 -3158.3753 -3158.3753 299.64793 299.64793 134395.19 134395.19 228.81453 228.81453 Loop time of 16.9445 on 1 procs for 1000 steps with 2000 atoms Performance: 5.099 ns/day, 4.707 hours/ns, 59.016 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.646 | 16.646 | 16.646 | 0.0 | 98.24 Neigh | 0.095966 | 0.095966 | 0.095966 | 0.0 | 0.57 Comm | 0.066538 | 0.066538 | 0.066538 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11998 | 0.11998 | 0.11998 | 0.0 | 0.71 Other | | 0.01574 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6319 ave 6319 max 6319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472704 ave 472704 max 472704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472704 Ave neighs/atom = 236.352 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.652524579751, Press = 0.56848134985684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -3080.949 -3080.949 -3158.3753 -3158.3753 299.64793 299.64793 134395.19 134395.19 228.81453 228.81453 32000 -3081.9206 -3081.9206 -3155.0501 -3155.0501 283.01853 283.01853 134912.3 134912.3 -37.536525 -37.536525 Loop time of 17.9025 on 1 procs for 1000 steps with 2000 atoms Performance: 4.826 ns/day, 4.973 hours/ns, 55.858 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.566 | 17.566 | 17.566 | 0.0 | 98.12 Neigh | 0.10771 | 0.10771 | 0.10771 | 0.0 | 0.60 Comm | 0.05361 | 0.05361 | 0.05361 | 0.0 | 0.30 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14596 | 0.14596 | 0.14596 | 0.0 | 0.82 Other | | 0.029 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6328 ave 6328 max 6328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469474 ave 469474 max 469474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469474 Ave neighs/atom = 234.737 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.62375977548, Press = 0.633363275352798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -3081.9206 -3081.9206 -3155.0501 -3155.0501 283.01853 283.01853 134912.3 134912.3 -37.536525 -37.536525 33000 -3080.885 -3080.885 -3155.778 -3155.778 289.84399 289.84399 135125.72 135125.72 -180.40855 -180.40855 Loop time of 16.6902 on 1 procs for 1000 steps with 2000 atoms Performance: 5.177 ns/day, 4.636 hours/ns, 59.915 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.358 | 16.358 | 16.358 | 0.0 | 98.01 Neigh | 0.11399 | 0.11399 | 0.11399 | 0.0 | 0.68 Comm | 0.056786 | 0.056786 | 0.056786 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14595 | 0.14595 | 0.14595 | 0.0 | 0.87 Other | | 0.01535 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6270 ave 6270 max 6270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467684 ave 467684 max 467684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467684 Ave neighs/atom = 233.842 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.630993953088, Press = 0.17853045193527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -3080.885 -3080.885 -3155.778 -3155.778 289.84399 289.84399 135125.72 135125.72 -180.40855 -180.40855 34000 -3080.2715 -3080.2715 -3156.9026 -3156.9026 296.57011 296.57011 134591.29 134591.29 127.6509 127.6509 Loop time of 16.675 on 1 procs for 1000 steps with 2000 atoms Performance: 5.181 ns/day, 4.632 hours/ns, 59.970 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.391 | 16.391 | 16.391 | 0.0 | 98.30 Neigh | 0.073974 | 0.073974 | 0.073974 | 0.0 | 0.44 Comm | 0.065193 | 0.065193 | 0.065193 | 0.0 | 0.39 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12964 | 0.12964 | 0.12964 | 0.0 | 0.78 Other | | 0.01515 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6357 ave 6357 max 6357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471576 ave 471576 max 471576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471576 Ave neighs/atom = 235.788 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.619751852336, Press = -0.160330561479108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -3080.2715 -3080.2715 -3156.9026 -3156.9026 296.57011 296.57011 134591.29 134591.29 127.6509 127.6509 35000 -3077.0713 -3077.0713 -3154.0491 -3154.0491 297.91193 297.91193 134055.02 134055.02 516.35201 516.35201 Loop time of 15.1192 on 1 procs for 1000 steps with 2000 atoms Performance: 5.715 ns/day, 4.200 hours/ns, 66.141 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.818 | 14.818 | 14.818 | 0.0 | 98.01 Neigh | 0.11447 | 0.11447 | 0.11447 | 0.0 | 0.76 Comm | 0.053213 | 0.053213 | 0.053213 | 0.0 | 0.35 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.11826 | 0.11826 | 0.11826 | 0.0 | 0.78 Other | | 0.01539 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6400 ave 6400 max 6400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 474432 ave 474432 max 474432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474432 Ave neighs/atom = 237.216 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.651386305223, Press = 0.558131141208748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -3077.0713 -3077.0713 -3154.0491 -3154.0491 297.91193 297.91193 134055.02 134055.02 516.35201 516.35201 36000 -3080.0229 -3080.0229 -3155.5347 -3155.5347 292.23848 292.23848 134750.08 134750.08 48.055918 48.055918 Loop time of 15.7333 on 1 procs for 1000 steps with 2000 atoms Performance: 5.492 ns/day, 4.370 hours/ns, 63.560 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.422 | 15.422 | 15.422 | 0.0 | 98.02 Neigh | 0.12154 | 0.12154 | 0.12154 | 0.0 | 0.77 Comm | 0.053886 | 0.053886 | 0.053886 | 0.0 | 0.34 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12038 | 0.12038 | 0.12038 | 0.0 | 0.77 Other | | 0.01575 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6354 ave 6354 max 6354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472414 ave 472414 max 472414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472414 Ave neighs/atom = 236.207 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.607620255773, Press = 0.77524972193644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -3080.0229 -3080.0229 -3155.5347 -3155.5347 292.23848 292.23848 134750.08 134750.08 48.055918 48.055918 37000 -3078.1871 -3078.1871 -3154.3154 -3154.3154 294.62437 294.62437 135207.77 135207.77 -199.88233 -199.88233 Loop time of 15.2577 on 1 procs for 1000 steps with 2000 atoms Performance: 5.663 ns/day, 4.238 hours/ns, 65.541 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.947 | 14.947 | 14.947 | 0.0 | 97.96 Neigh | 0.12387 | 0.12387 | 0.12387 | 0.0 | 0.81 Comm | 0.054166 | 0.054166 | 0.054166 | 0.0 | 0.36 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.11754 | 0.11754 | 0.11754 | 0.0 | 0.77 Other | | 0.01544 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6341 ave 6341 max 6341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468812 ave 468812 max 468812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468812 Ave neighs/atom = 234.406 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.571351911368, Press = 0.42336080107633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -3078.1871 -3078.1871 -3154.3154 -3154.3154 294.62437 294.62437 135207.77 135207.77 -199.88233 -199.88233 38000 -3079.0787 -3079.0787 -3154.258 -3154.258 290.95152 290.95152 134923.02 134923.02 -26.919052 -26.919052 Loop time of 15.1454 on 1 procs for 1000 steps with 2000 atoms Performance: 5.705 ns/day, 4.207 hours/ns, 66.027 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.882 | 14.882 | 14.882 | 0.0 | 98.26 Neigh | 0.074141 | 0.074141 | 0.074141 | 0.0 | 0.49 Comm | 0.053733 | 0.053733 | 0.053733 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11969 | 0.11969 | 0.11969 | 0.0 | 0.79 Other | | 0.01579 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6300 ave 6300 max 6300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468914 ave 468914 max 468914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468914 Ave neighs/atom = 234.457 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.588081649943, Press = 0.253302722434682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -3079.0787 -3079.0787 -3154.258 -3154.258 290.95152 290.95152 134923.02 134923.02 -26.919052 -26.919052 39000 -3080.5629 -3080.5629 -3155.3841 -3155.3841 289.5656 289.5656 134524.02 134524.02 198.13633 198.13633 Loop time of 15.6309 on 1 procs for 1000 steps with 2000 atoms Performance: 5.528 ns/day, 4.342 hours/ns, 63.976 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.357 | 15.357 | 15.357 | 0.0 | 98.25 Neigh | 0.082536 | 0.082536 | 0.082536 | 0.0 | 0.53 Comm | 0.054486 | 0.054486 | 0.054486 | 0.0 | 0.35 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.12139 | 0.12139 | 0.12139 | 0.0 | 0.78 Other | | 0.01584 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467002 ave 467002 max 467002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467002 Ave neighs/atom = 233.501 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.631207961445, Press = 0.409724800291988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -3080.5629 -3080.5629 -3155.3841 -3155.3841 289.5656 289.5656 134524.02 134524.02 198.13633 198.13633 40000 -3081.6509 -3081.6509 -3155.2679 -3155.2679 284.90534 284.90534 134783.99 134783.99 10.444253 10.444253 Loop time of 15.7535 on 1 procs for 1000 steps with 2000 atoms Performance: 5.485 ns/day, 4.376 hours/ns, 63.478 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.442 | 15.442 | 15.442 | 0.0 | 98.02 Neigh | 0.10774 | 0.10774 | 0.10774 | 0.0 | 0.68 Comm | 0.053471 | 0.053471 | 0.053471 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.77 Other | | 0.02878 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6305 ave 6305 max 6305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471040 ave 471040 max 471040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471040 Ave neighs/atom = 235.52 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.687062108794, Press = 0.741775714575551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -3081.6509 -3081.6509 -3155.2679 -3155.2679 284.90534 284.90534 134783.99 134783.99 10.444253 10.444253 41000 -3079.6082 -3079.6082 -3154.8441 -3154.8441 291.17069 291.17069 135571.63 135571.63 -424.03221 -424.03221 Loop time of 14.9961 on 1 procs for 1000 steps with 2000 atoms Performance: 5.761 ns/day, 4.166 hours/ns, 66.684 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.678 | 14.678 | 14.678 | 0.0 | 97.88 Neigh | 0.12956 | 0.12956 | 0.12956 | 0.0 | 0.86 Comm | 0.053161 | 0.053161 | 0.053161 | 0.0 | 0.35 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.11952 | 0.11952 | 0.11952 | 0.0 | 0.80 Other | | 0.0155 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6298 ave 6298 max 6298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464394 ave 464394 max 464394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464394 Ave neighs/atom = 232.197 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.6918907491, Press = 0.405521775408631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -3079.6082 -3079.6082 -3154.8441 -3154.8441 291.17069 291.17069 135571.63 135571.63 -424.03221 -424.03221 42000 -3074.6455 -3074.6455 -3152.2962 -3152.2962 300.51623 300.51623 135100.52 135100.52 -62.921196 -62.921196 Loop time of 14.7865 on 1 procs for 1000 steps with 2000 atoms Performance: 5.843 ns/day, 4.107 hours/ns, 67.629 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.499 | 14.499 | 14.499 | 0.0 | 98.06 Neigh | 0.097099 | 0.097099 | 0.097099 | 0.0 | 0.66 Comm | 0.052372 | 0.052372 | 0.052372 | 0.0 | 0.35 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12256 | 0.12256 | 0.12256 | 0.0 | 0.83 Other | | 0.01532 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6217 ave 6217 max 6217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465506 ave 465506 max 465506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465506 Ave neighs/atom = 232.753 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.708564729097, Press = 0.13999748602207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -3074.6455 -3074.6455 -3152.2962 -3152.2962 300.51623 300.51623 135100.52 135100.52 -62.921196 -62.921196 43000 -3079.2877 -3079.2877 -3156.2098 -3156.2098 297.69629 297.69629 134722.15 134722.15 75.857337 75.857337 Loop time of 14.9063 on 1 procs for 1000 steps with 2000 atoms Performance: 5.796 ns/day, 4.141 hours/ns, 67.086 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.637 | 14.637 | 14.637 | 0.0 | 98.19 Neigh | 0.081209 | 0.081209 | 0.081209 | 0.0 | 0.54 Comm | 0.053005 | 0.053005 | 0.053005 | 0.0 | 0.36 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.11923 | 0.11923 | 0.11923 | 0.0 | 0.80 Other | | 0.01564 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6319 ave 6319 max 6319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468706 ave 468706 max 468706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468706 Ave neighs/atom = 234.353 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.751753389886, Press = 0.153604208286905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -3079.2877 -3079.2877 -3156.2098 -3156.2098 297.69629 297.69629 134722.15 134722.15 75.857337 75.857337 44000 -3078.8164 -3078.8164 -3155.9023 -3155.9023 298.33048 298.33048 134541.31 134541.31 202.49572 202.49572 Loop time of 15.2034 on 1 procs for 1000 steps with 2000 atoms Performance: 5.683 ns/day, 4.223 hours/ns, 65.775 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.919 | 14.919 | 14.919 | 0.0 | 98.13 Neigh | 0.094672 | 0.094672 | 0.094672 | 0.0 | 0.62 Comm | 0.053579 | 0.053579 | 0.053579 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.12079 | 0.12079 | 0.12079 | 0.0 | 0.79 Other | | 0.01571 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6341 ave 6341 max 6341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469936 ave 469936 max 469936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469936 Ave neighs/atom = 234.968 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.777479404231, Press = 0.437343675989087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -3078.8164 -3078.8164 -3155.9023 -3155.9023 298.33048 298.33048 134541.31 134541.31 202.49572 202.49572 45000 -3080.7736 -3080.7736 -3155.6646 -3155.6646 289.83602 289.83602 134917.98 134917.98 -43.474879 -43.474879 Loop time of 15.3596 on 1 procs for 1000 steps with 2000 atoms Performance: 5.625 ns/day, 4.267 hours/ns, 65.106 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.066 | 15.066 | 15.066 | 0.0 | 98.09 Neigh | 0.10161 | 0.10161 | 0.10161 | 0.0 | 0.66 Comm | 0.054187 | 0.054187 | 0.054187 | 0.0 | 0.35 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12175 | 0.12175 | 0.12175 | 0.0 | 0.79 Other | | 0.01584 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6330 ave 6330 max 6330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471746 ave 471746 max 471746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471746 Ave neighs/atom = 235.873 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.817672287861, Press = 0.592716003634953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -3080.7736 -3080.7736 -3155.6646 -3155.6646 289.83602 289.83602 134917.98 134917.98 -43.474879 -43.474879 46000 -3079.7515 -3079.7515 -3155.331 -3155.331 292.50016 292.50016 135504.81 135504.81 -379.07013 -379.07013 Loop time of 15.042 on 1 procs for 1000 steps with 2000 atoms Performance: 5.744 ns/day, 4.178 hours/ns, 66.480 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.756 | 14.756 | 14.756 | 0.0 | 98.10 Neigh | 0.097656 | 0.097656 | 0.097656 | 0.0 | 0.65 Comm | 0.053108 | 0.053108 | 0.053108 | 0.0 | 0.35 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.11981 | 0.11981 | 0.11981 | 0.0 | 0.80 Other | | 0.01572 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6248 ave 6248 max 6248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466588 ave 466588 max 466588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466588 Ave neighs/atom = 233.294 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.852609533775, Press = 0.337056231894291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -3079.7515 -3079.7515 -3155.331 -3155.331 292.50016 292.50016 135504.81 135504.81 -379.07013 -379.07013 47000 -3082.2491 -3082.2491 -3156.283 -3156.283 286.51871 286.51871 134951.6 134951.6 -84.403845 -84.403845 Loop time of 14.6932 on 1 procs for 1000 steps with 2000 atoms Performance: 5.880 ns/day, 4.081 hours/ns, 68.059 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.393 | 14.393 | 14.393 | 0.0 | 97.96 Neigh | 0.115 | 0.115 | 0.115 | 0.0 | 0.78 Comm | 0.052387 | 0.052387 | 0.052387 | 0.0 | 0.36 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.11764 | 0.11764 | 0.11764 | 0.0 | 0.80 Other | | 0.01524 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6308 ave 6308 max 6308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466144 ave 466144 max 466144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466144 Ave neighs/atom = 233.072 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.826329424993, Press = -0.0283656507437825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -3082.2491 -3082.2491 -3156.283 -3156.283 286.51871 286.51871 134951.6 134951.6 -84.403845 -84.403845 48000 -3079.3591 -3079.3591 -3154.6802 -3154.6802 291.50039 291.50039 134610.57 134610.57 164.02777 164.02777 Loop time of 15.164 on 1 procs for 1000 steps with 2000 atoms Performance: 5.698 ns/day, 4.212 hours/ns, 65.946 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.862 | 14.862 | 14.862 | 0.0 | 98.01 Neigh | 0.11007 | 0.11007 | 0.11007 | 0.0 | 0.73 Comm | 0.053544 | 0.053544 | 0.053544 | 0.0 | 0.35 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12267 | 0.12267 | 0.12267 | 0.0 | 0.81 Other | | 0.01575 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6332 ave 6332 max 6332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468634 ave 468634 max 468634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468634 Ave neighs/atom = 234.317 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.835082666903, Press = 0.279131233380036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -3079.3591 -3079.3591 -3154.6802 -3154.6802 291.50039 291.50039 134610.57 134610.57 164.02777 164.02777 49000 -3081.8318 -3081.8318 -3155.8803 -3155.8803 286.57531 286.57531 134701.52 134701.52 71.050099 71.050099 Loop time of 15.068 on 1 procs for 1000 steps with 2000 atoms Performance: 5.734 ns/day, 4.186 hours/ns, 66.366 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.782 | 14.782 | 14.782 | 0.0 | 98.10 Neigh | 0.095228 | 0.095228 | 0.095228 | 0.0 | 0.63 Comm | 0.053305 | 0.053305 | 0.053305 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1217 | 0.1217 | 0.1217 | 0.0 | 0.81 Other | | 0.01574 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6274 ave 6274 max 6274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471074 ave 471074 max 471074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471074 Ave neighs/atom = 235.537 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.854196435167, Press = 0.435697060085478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -3081.8318 -3081.8318 -3155.8803 -3155.8803 286.57531 286.57531 134701.52 134701.52 71.050099 71.050099 50000 -3082.8207 -3082.8207 -3156.346 -3156.346 284.55046 284.55046 135071.23 135071.23 -164.64664 -164.64664 Loop time of 15.1724 on 1 procs for 1000 steps with 2000 atoms Performance: 5.695 ns/day, 4.215 hours/ns, 65.909 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.889 | 14.889 | 14.889 | 0.0 | 98.13 Neigh | 0.093776 | 0.093776 | 0.093776 | 0.0 | 0.62 Comm | 0.053684 | 0.053684 | 0.053684 | 0.0 | 0.35 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12016 | 0.12016 | 0.12016 | 0.0 | 0.79 Other | | 0.01563 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6376 ave 6376 max 6376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470090 ave 470090 max 470090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470090 Ave neighs/atom = 235.045 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.815143491262, Press = 0.424654773603738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -3082.8207 -3082.8207 -3156.346 -3156.346 284.55046 284.55046 135071.23 135071.23 -164.64664 -164.64664 51000 -3081.1555 -3081.1555 -3155.9013 -3155.9013 289.27367 289.27367 135213.41 135213.41 -228.05179 -228.05179 Loop time of 15.3484 on 1 procs for 1000 steps with 2000 atoms Performance: 5.629 ns/day, 4.263 hours/ns, 65.153 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.062 | 15.062 | 15.062 | 0.0 | 98.14 Neigh | 0.094383 | 0.094383 | 0.094383 | 0.0 | 0.61 Comm | 0.054259 | 0.054259 | 0.054259 | 0.0 | 0.35 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.1214 | 0.1214 | 0.1214 | 0.0 | 0.79 Other | | 0.016 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6250 ave 6250 max 6250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465958 ave 465958 max 465958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465958 Ave neighs/atom = 232.979 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.823696223495, Press = -0.0669418309527751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -3081.1555 -3081.1555 -3155.9013 -3155.9013 289.27367 289.27367 135213.41 135213.41 -228.05179 -228.05179 52000 -3079.0383 -3079.0383 -3154.693 -3154.693 292.79171 292.79171 134470.79 134470.79 256.35018 256.35018 Loop time of 15.065 on 1 procs for 1000 steps with 2000 atoms Performance: 5.735 ns/day, 4.185 hours/ns, 66.379 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.78 | 14.78 | 14.78 | 0.0 | 98.11 Neigh | 0.094714 | 0.094714 | 0.094714 | 0.0 | 0.63 Comm | 0.053002 | 0.053002 | 0.053002 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12104 | 0.12104 | 0.12104 | 0.0 | 0.80 Other | | 0.01588 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6235 ave 6235 max 6235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465468 ave 465468 max 465468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465468 Ave neighs/atom = 232.734 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.824524259012, Press = -0.0115864100524389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -3079.0383 -3079.0383 -3154.693 -3154.693 292.79171 292.79171 134470.79 134470.79 256.35018 256.35018 53000 -3078.2839 -3078.2839 -3155.9691 -3155.9691 300.64975 300.64975 134648.08 134648.08 130.43543 130.43543 Loop time of 15.4518 on 1 procs for 1000 steps with 2000 atoms Performance: 5.592 ns/day, 4.292 hours/ns, 64.718 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.156 | 15.156 | 15.156 | 0.0 | 98.09 Neigh | 0.10267 | 0.10267 | 0.10267 | 0.0 | 0.66 Comm | 0.05491 | 0.05491 | 0.05491 | 0.0 | 0.36 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12194 | 0.12194 | 0.12194 | 0.0 | 0.79 Other | | 0.01616 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6358 ave 6358 max 6358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469660 ave 469660 max 469660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469660 Ave neighs/atom = 234.83 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.861263087703, Press = 0.364155764975582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -3078.2839 -3078.2839 -3155.9691 -3155.9691 300.64975 300.64975 134648.08 134648.08 130.43543 130.43543 54000 -3078.2933 -3078.2933 -3155.3751 -3155.3751 298.3143 298.3143 134911.05 134911.05 -29.822851 -29.822851 Loop time of 15.5239 on 1 procs for 1000 steps with 2000 atoms Performance: 5.566 ns/day, 4.312 hours/ns, 64.417 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.235 | 15.235 | 15.235 | 0.0 | 98.14 Neigh | 0.095289 | 0.095289 | 0.095289 | 0.0 | 0.61 Comm | 0.054864 | 0.054864 | 0.054864 | 0.0 | 0.35 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.1223 | 0.1223 | 0.1223 | 0.0 | 0.79 Other | | 0.01619 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6389 ave 6389 max 6389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469990 ave 469990 max 469990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469990 Ave neighs/atom = 234.995 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.847252573883, Press = 0.438266021540399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -3078.2933 -3078.2933 -3155.3751 -3155.3751 298.3143 298.3143 134911.05 134911.05 -29.822851 -29.822851 55000 -3077.614 -3077.614 -3155.1533 -3155.1533 300.08519 300.08519 135217.01 135217.01 -202.02187 -202.02187 Loop time of 15.0594 on 1 procs for 1000 steps with 2000 atoms Performance: 5.737 ns/day, 4.183 hours/ns, 66.404 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.788 | 14.788 | 14.788 | 0.0 | 98.19 Neigh | 0.083153 | 0.083153 | 0.083153 | 0.0 | 0.55 Comm | 0.052995 | 0.052995 | 0.052995 | 0.0 | 0.35 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.11988 | 0.11988 | 0.11988 | 0.0 | 0.80 Other | | 0.01578 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6355 ave 6355 max 6355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471530 ave 471530 max 471530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471530 Ave neighs/atom = 235.765 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.834214999546, Press = 0.204665544023897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -3077.614 -3077.614 -3155.1533 -3155.1533 300.08519 300.08519 135217.01 135217.01 -202.02187 -202.02187 56000 -3078.3384 -3078.3384 -3155.5786 -3155.5786 298.92759 298.92759 134791.28 134791.28 49.933939 49.933939 Loop time of 15.043 on 1 procs for 1000 steps with 2000 atoms Performance: 5.744 ns/day, 4.179 hours/ns, 66.476 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.785 | 14.785 | 14.785 | 0.0 | 98.29 Neigh | 0.06695 | 0.06695 | 0.06695 | 0.0 | 0.45 Comm | 0.054927 | 0.054927 | 0.054927 | 0.0 | 0.37 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.11987 | 0.11987 | 0.11987 | 0.0 | 0.80 Other | | 0.01574 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6291 ave 6291 max 6291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470014 ave 470014 max 470014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470014 Ave neighs/atom = 235.007 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.816883246763, Press = -0.0029744440268491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -3078.3384 -3078.3384 -3155.5786 -3155.5786 298.92759 298.92759 134791.28 134791.28 49.933939 49.933939 57000 -3080.0823 -3080.0823 -3156.7661 -3156.7661 296.77403 296.77403 134253.1 134253.1 358.0662 358.0662 Loop time of 15.4297 on 1 procs for 1000 steps with 2000 atoms Performance: 5.600 ns/day, 4.286 hours/ns, 64.810 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.108 | 15.108 | 15.108 | 0.0 | 97.92 Neigh | 0.12902 | 0.12902 | 0.12902 | 0.0 | 0.84 Comm | 0.054461 | 0.054461 | 0.054461 | 0.0 | 0.35 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12176 | 0.12176 | 0.12176 | 0.0 | 0.79 Other | | 0.01609 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6364 ave 6364 max 6364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472760 ave 472760 max 472760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472760 Ave neighs/atom = 236.38 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.836440261517, Press = 0.293915960791512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -3080.0823 -3080.0823 -3156.7661 -3156.7661 296.77403 296.77403 134253.1 134253.1 358.0662 358.0662 58000 -3076.7466 -3076.7466 -3153.0998 -3153.0998 295.4949 295.4949 134871.73 134871.73 40.024497 40.024497 Loop time of 15.3229 on 1 procs for 1000 steps with 2000 atoms Performance: 5.639 ns/day, 4.256 hours/ns, 65.262 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.031 | 15.031 | 15.031 | 0.0 | 98.09 Neigh | 0.10089 | 0.10089 | 0.10089 | 0.0 | 0.66 Comm | 0.053659 | 0.053659 | 0.053659 | 0.0 | 0.35 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12185 | 0.12185 | 0.12185 | 0.0 | 0.80 Other | | 0.0159 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6309 ave 6309 max 6309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469100 ave 469100 max 469100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469100 Ave neighs/atom = 234.55 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.805304894006, Press = 0.528894297663364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -3076.7466 -3076.7466 -3153.0998 -3153.0998 295.4949 295.4949 134871.73 134871.73 40.024497 40.024497 59000 -3080.8279 -3080.8279 -3155.6353 -3155.6353 289.51248 289.51248 135151.99 135151.99 -198.47563 -198.47563 Loop time of 15.2236 on 1 procs for 1000 steps with 2000 atoms Performance: 5.675 ns/day, 4.229 hours/ns, 65.688 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.935 | 14.935 | 14.935 | 0.0 | 98.10 Neigh | 0.096568 | 0.096568 | 0.096568 | 0.0 | 0.63 Comm | 0.054501 | 0.054501 | 0.054501 | 0.0 | 0.36 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12145 | 0.12145 | 0.12145 | 0.0 | 0.80 Other | | 0.01601 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6334 ave 6334 max 6334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468156 ave 468156 max 468156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468156 Ave neighs/atom = 234.078 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.794462749871, Press = 0.39257772668251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -3080.8279 -3080.8279 -3155.6353 -3155.6353 289.51248 289.51248 135151.99 135151.99 -198.47563 -198.47563 60000 -3082.2585 -3082.2585 -3157.0289 -3157.0289 289.36948 289.36948 134895.34 134895.34 -69.407311 -69.407311 Loop time of 15.3299 on 1 procs for 1000 steps with 2000 atoms Performance: 5.636 ns/day, 4.258 hours/ns, 65.232 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.034 | 15.034 | 15.034 | 0.0 | 98.07 Neigh | 0.10344 | 0.10344 | 0.10344 | 0.0 | 0.67 Comm | 0.054457 | 0.054457 | 0.054457 | 0.0 | 0.36 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12169 | 0.12169 | 0.12169 | 0.0 | 0.79 Other | | 0.01587 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6299 ave 6299 max 6299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469906 ave 469906 max 469906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469906 Ave neighs/atom = 234.953 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.775580008614, Press = 0.140452311102934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -3082.2585 -3082.2585 -3157.0289 -3157.0289 289.36948 289.36948 134895.34 134895.34 -69.407311 -69.407311 61000 -3079.6979 -3079.6979 -3156.0114 -3156.0114 295.34103 295.34103 134648.07 134648.07 126.84984 126.84984 Loop time of 15.5598 on 1 procs for 1000 steps with 2000 atoms Performance: 5.553 ns/day, 4.322 hours/ns, 64.268 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.266 | 15.266 | 15.266 | 0.0 | 98.11 Neigh | 0.10002 | 0.10002 | 0.10002 | 0.0 | 0.64 Comm | 0.054362 | 0.054362 | 0.054362 | 0.0 | 0.35 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12275 | 0.12275 | 0.12275 | 0.0 | 0.79 Other | | 0.01628 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6248 ave 6248 max 6248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468838 ave 468838 max 468838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468838 Ave neighs/atom = 234.419 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.799082630797, Press = 0.218630807395964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -3079.6979 -3079.6979 -3156.0114 -3156.0114 295.34103 295.34103 134648.07 134648.07 126.84984 126.84984 62000 -3079.9305 -3079.9305 -3156.5713 -3156.5713 296.60767 296.60767 134569.68 134569.68 159.3201 159.3201 Loop time of 15.0458 on 1 procs for 1000 steps with 2000 atoms Performance: 5.742 ns/day, 4.179 hours/ns, 66.464 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.791 | 14.791 | 14.791 | 0.0 | 98.31 Neigh | 0.06599 | 0.06599 | 0.06599 | 0.0 | 0.44 Comm | 0.052947 | 0.052947 | 0.052947 | 0.0 | 0.35 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12012 | 0.12012 | 0.12012 | 0.0 | 0.80 Other | | 0.0157 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6312 ave 6312 max 6312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466840 ave 466840 max 466840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466840 Ave neighs/atom = 233.42 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.80992543374, Press = 0.452281964027283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -3079.9305 -3079.9305 -3156.5713 -3156.5713 296.60767 296.60767 134569.68 134569.68 159.3201 159.3201 63000 -3081.7457 -3081.7457 -3155.9189 -3155.9189 287.05799 287.05799 135157.26 135157.26 -205.84838 -205.84838 Loop time of 15.2056 on 1 procs for 1000 steps with 2000 atoms Performance: 5.682 ns/day, 4.224 hours/ns, 65.765 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.906 | 14.906 | 14.906 | 0.0 | 98.03 Neigh | 0.10831 | 0.10831 | 0.10831 | 0.0 | 0.71 Comm | 0.054228 | 0.054228 | 0.054228 | 0.0 | 0.36 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12105 | 0.12105 | 0.12105 | 0.0 | 0.80 Other | | 0.01573 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6406 ave 6406 max 6406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 473592 ave 473592 max 473592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473592 Ave neighs/atom = 236.796 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.863856880891, Press = 0.513010732445599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -3081.7457 -3081.7457 -3155.9189 -3155.9189 287.05799 287.05799 135157.26 135157.26 -205.84838 -205.84838 64000 -3076.4583 -3076.4583 -3153.4501 -3153.4501 297.96623 297.96623 135373.7 135373.7 -277.7449 -277.7449 Loop time of 15.289 on 1 procs for 1000 steps with 2000 atoms Performance: 5.651 ns/day, 4.247 hours/ns, 65.406 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.003 | 15.003 | 15.003 | 0.0 | 98.13 Neigh | 0.095107 | 0.095107 | 0.095107 | 0.0 | 0.62 Comm | 0.053881 | 0.053881 | 0.053881 | 0.0 | 0.35 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.12084 | 0.12084 | 0.12084 | 0.0 | 0.79 Other | | 0.01577 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471506 ave 471506 max 471506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471506 Ave neighs/atom = 235.753 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.868863943449, Press = 0.191328867277212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -3076.4583 -3076.4583 -3153.4501 -3153.4501 297.96623 297.96623 135373.7 135373.7 -277.7449 -277.7449 65000 -3078.0914 -3078.0914 -3155.2349 -3155.2349 298.55321 298.55321 134919.11 134919.11 -38.150142 -38.150142 Loop time of 15.4413 on 1 procs for 1000 steps with 2000 atoms Performance: 5.595 ns/day, 4.289 hours/ns, 64.761 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.17 | 15.17 | 15.17 | 0.0 | 98.24 Neigh | 0.07891 | 0.07891 | 0.07891 | 0.0 | 0.51 Comm | 0.054081 | 0.054081 | 0.054081 | 0.0 | 0.35 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.12218 | 0.12218 | 0.12218 | 0.0 | 0.79 Other | | 0.01609 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6357 ave 6357 max 6357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471080 ave 471080 max 471080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471080 Ave neighs/atom = 235.54 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.861917345974, Press = 0.152767550892211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -3078.0914 -3078.0914 -3155.2349 -3155.2349 298.55321 298.55321 134919.11 134919.11 -38.150142 -38.150142 66000 -3080.3552 -3080.3552 -3155.7974 -3155.7974 291.96923 291.96923 134694.04 134694.04 90.18984 90.18984 Loop time of 15.413 on 1 procs for 1000 steps with 2000 atoms Performance: 5.606 ns/day, 4.281 hours/ns, 64.880 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.139 | 15.139 | 15.139 | 0.0 | 98.22 Neigh | 0.081473 | 0.081473 | 0.081473 | 0.0 | 0.53 Comm | 0.054415 | 0.054415 | 0.054415 | 0.0 | 0.35 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.1225 | 0.1225 | 0.1225 | 0.0 | 0.79 Other | | 0.016 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6349 ave 6349 max 6349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468050 ave 468050 max 468050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468050 Ave neighs/atom = 234.025 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.913078169298, Press = 0.23717819971346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -3080.3552 -3080.3552 -3155.7974 -3155.7974 291.96923 291.96923 134694.04 134694.04 90.18984 90.18984 67000 -3083.2621 -3083.2621 -3157.8346 -3157.8346 288.60346 288.60346 134698.06 134698.06 42.884291 42.884291 Loop time of 15.3061 on 1 procs for 1000 steps with 2000 atoms Performance: 5.645 ns/day, 4.252 hours/ns, 65.334 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.043 | 15.043 | 15.043 | 0.0 | 98.28 Neigh | 0.070795 | 0.070795 | 0.070795 | 0.0 | 0.46 Comm | 0.054116 | 0.054116 | 0.054116 | 0.0 | 0.35 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12193 | 0.12193 | 0.12193 | 0.0 | 0.80 Other | | 0.01595 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6328 ave 6328 max 6328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468194 ave 468194 max 468194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468194 Ave neighs/atom = 234.097 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.921135857653, Press = 0.310340469688888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -3083.2621 -3083.2621 -3157.8346 -3157.8346 288.60346 288.60346 134698.06 134698.06 42.884291 42.884291 68000 -3082.4668 -3082.4668 -3157.1175 -3157.1175 288.90592 288.90592 134778.11 134778.11 13.846233 13.846233 Loop time of 15.0164 on 1 procs for 1000 steps with 2000 atoms Performance: 5.754 ns/day, 4.171 hours/ns, 66.594 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.756 | 14.756 | 14.756 | 0.0 | 98.27 Neigh | 0.071554 | 0.071554 | 0.071554 | 0.0 | 0.48 Comm | 0.053222 | 0.053222 | 0.053222 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11965 | 0.11965 | 0.11965 | 0.0 | 0.80 Other | | 0.01569 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6327 ave 6327 max 6327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468406 ave 468406 max 468406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468406 Ave neighs/atom = 234.203 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.91301844193, Press = 0.217490860489268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -3082.4668 -3082.4668 -3157.1175 -3157.1175 288.90592 288.90592 134778.11 134778.11 13.846233 13.846233 69000 -3079.2876 -3079.2876 -3156.3306 -3156.3306 298.1645 298.1645 134869.64 134869.64 -13.973017 -13.973017 Loop time of 15.2912 on 1 procs for 1000 steps with 2000 atoms Performance: 5.650 ns/day, 4.248 hours/ns, 65.397 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.024 | 15.024 | 15.024 | 0.0 | 98.25 Neigh | 0.076434 | 0.076434 | 0.076434 | 0.0 | 0.50 Comm | 0.053551 | 0.053551 | 0.053551 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.12117 | 0.12117 | 0.12117 | 0.0 | 0.79 Other | | 0.01611 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6335 ave 6335 max 6335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469176 ave 469176 max 469176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469176 Ave neighs/atom = 234.588 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.90994014252, Press = 0.2226317300827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -3079.2876 -3079.2876 -3156.3306 -3156.3306 298.1645 298.1645 134869.64 134869.64 -13.973017 -13.973017 70000 -3083.1915 -3083.1915 -3156.1658 -3156.1658 282.41822 282.41822 134732.79 134732.79 34.978525 34.978525 Loop time of 15.2883 on 1 procs for 1000 steps with 2000 atoms Performance: 5.651 ns/day, 4.247 hours/ns, 65.410 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15 | 15 | 15 | 0.0 | 98.11 Neigh | 0.096292 | 0.096292 | 0.096292 | 0.0 | 0.63 Comm | 0.054459 | 0.054459 | 0.054459 | 0.0 | 0.36 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.79 Other | | 0.01626 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6324 ave 6324 max 6324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470308 ave 470308 max 470308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470308 Ave neighs/atom = 235.154 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.906029046241, Press = 0.245086990533793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -3083.1915 -3083.1915 -3156.1658 -3156.1658 282.41822 282.41822 134732.79 134732.79 34.978525 34.978525 71000 -3081.9109 -3081.9109 -3156.3574 -3156.3574 288.11582 288.11582 134713.85 134713.85 54.342926 54.342926 Loop time of 15.5515 on 1 procs for 1000 steps with 2000 atoms Performance: 5.556 ns/day, 4.320 hours/ns, 64.303 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.255 | 15.255 | 15.255 | 0.0 | 98.09 Neigh | 0.10241 | 0.10241 | 0.10241 | 0.0 | 0.66 Comm | 0.054838 | 0.054838 | 0.054838 | 0.0 | 0.35 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.12291 | 0.12291 | 0.12291 | 0.0 | 0.79 Other | | 0.01628 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6337 ave 6337 max 6337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470594 ave 470594 max 470594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470594 Ave neighs/atom = 235.297 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.910312215546, Press = 0.172536033921077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -3081.9109 -3081.9109 -3156.3574 -3156.3574 288.11582 288.11582 134713.85 134713.85 54.342926 54.342926 72000 -3079.703 -3079.703 -3155.5134 -3155.5134 293.39409 293.39409 134533.22 134533.22 182.2723 182.2723 Loop time of 15.6234 on 1 procs for 1000 steps with 2000 atoms Performance: 5.530 ns/day, 4.340 hours/ns, 64.006 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.322 | 15.322 | 15.322 | 0.0 | 98.07 Neigh | 0.10634 | 0.10634 | 0.10634 | 0.0 | 0.68 Comm | 0.055006 | 0.055006 | 0.055006 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12341 | 0.12341 | 0.12341 | 0.0 | 0.79 Other | | 0.01619 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6334 ave 6334 max 6334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470578 ave 470578 max 470578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470578 Ave neighs/atom = 235.289 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.940765163519, Press = 0.199607783401157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -3079.703 -3079.703 -3155.5134 -3155.5134 293.39409 293.39409 134533.22 134533.22 182.2723 182.2723 73000 -3078.931 -3078.931 -3155.2316 -3155.2316 295.29124 295.29124 134821.35 134821.35 31.976607 31.976607 Loop time of 15.0249 on 1 procs for 1000 steps with 2000 atoms Performance: 5.750 ns/day, 4.174 hours/ns, 66.556 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.741 | 14.741 | 14.741 | 0.0 | 98.11 Neigh | 0.093944 | 0.093944 | 0.093944 | 0.0 | 0.63 Comm | 0.053772 | 0.053772 | 0.053772 | 0.0 | 0.36 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11996 | 0.11996 | 0.11996 | 0.0 | 0.80 Other | | 0.01566 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6356 ave 6356 max 6356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469914 ave 469914 max 469914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469914 Ave neighs/atom = 234.957 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.944974017928, Press = 0.352670183001595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -3078.931 -3078.931 -3155.2316 -3155.2316 295.29124 295.29124 134821.35 134821.35 31.976607 31.976607 74000 -3080.259 -3080.259 -3154.665 -3154.665 287.95912 287.95912 135234.93 135234.93 -228.96302 -228.96302 Loop time of 15.442 on 1 procs for 1000 steps with 2000 atoms Performance: 5.595 ns/day, 4.289 hours/ns, 64.759 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.14 | 15.14 | 15.14 | 0.0 | 98.04 Neigh | 0.10951 | 0.10951 | 0.10951 | 0.0 | 0.71 Comm | 0.054596 | 0.054596 | 0.054596 | 0.0 | 0.35 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12235 | 0.12235 | 0.12235 | 0.0 | 0.79 Other | | 0.01586 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6277 ave 6277 max 6277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467174 ave 467174 max 467174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467174 Ave neighs/atom = 233.587 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.939651502279, Press = 0.296800544802146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -3080.259 -3080.259 -3154.665 -3154.665 287.95912 287.95912 135234.93 135234.93 -228.96302 -228.96302 75000 -3084.501 -3084.501 -3159.1523 -3159.1523 288.90827 288.90827 135018.03 135018.03 -180.77485 -180.77485 Loop time of 14.9777 on 1 procs for 1000 steps with 2000 atoms Performance: 5.769 ns/day, 4.160 hours/ns, 66.766 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.694 | 14.694 | 14.694 | 0.0 | 98.10 Neigh | 0.095361 | 0.095361 | 0.095361 | 0.0 | 0.64 Comm | 0.053405 | 0.053405 | 0.053405 | 0.0 | 0.36 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.11947 | 0.11947 | 0.11947 | 0.0 | 0.80 Other | | 0.01574 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6329 ave 6329 max 6329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468948 ave 468948 max 468948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468948 Ave neighs/atom = 234.474 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.902073560708, Press = 0.111978046027411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -3084.501 -3084.501 -3159.1523 -3159.1523 288.90827 288.90827 135018.03 135018.03 -180.77485 -180.77485 76000 -3079.8945 -3079.8945 -3153.6353 -3153.6353 285.38426 285.38426 134731.09 134731.09 106.26973 106.26973 Loop time of 14.9645 on 1 procs for 1000 steps with 2000 atoms Performance: 5.774 ns/day, 4.157 hours/ns, 66.825 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.677 | 14.677 | 14.677 | 0.0 | 98.08 Neigh | 0.10052 | 0.10052 | 0.10052 | 0.0 | 0.67 Comm | 0.053232 | 0.053232 | 0.053232 | 0.0 | 0.36 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.11862 | 0.11862 | 0.11862 | 0.0 | 0.79 Other | | 0.01548 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6307 ave 6307 max 6307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468270 ave 468270 max 468270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468270 Ave neighs/atom = 234.135 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.936278135401, Press = 0.16850160787663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -3079.8945 -3079.8945 -3153.6353 -3153.6353 285.38426 285.38426 134731.09 134731.09 106.26973 106.26973 77000 -3081.6872 -3081.6872 -3157.1747 -3157.1747 292.14436 292.14436 134737.94 134737.94 40.593646 40.593646 Loop time of 15.4788 on 1 procs for 1000 steps with 2000 atoms Performance: 5.582 ns/day, 4.300 hours/ns, 64.604 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.197 | 15.197 | 15.197 | 0.0 | 98.18 Neigh | 0.089114 | 0.089114 | 0.089114 | 0.0 | 0.58 Comm | 0.054152 | 0.054152 | 0.054152 | 0.0 | 0.35 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12257 | 0.12257 | 0.12257 | 0.0 | 0.79 Other | | 0.01604 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6303 ave 6303 max 6303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468854 ave 468854 max 468854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468854 Ave neighs/atom = 234.427 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.945389526707, Press = 0.211484095042444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -3081.6872 -3081.6872 -3157.1747 -3157.1747 292.14436 292.14436 134737.94 134737.94 40.593646 40.593646 78000 -3079.308 -3079.308 -3154.9549 -3154.9549 292.7614 292.7614 134961.36 134961.36 -48.722147 -48.722147 Loop time of 14.974 on 1 procs for 1000 steps with 2000 atoms Performance: 5.770 ns/day, 4.159 hours/ns, 66.782 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.718 | 14.718 | 14.718 | 0.0 | 98.29 Neigh | 0.067229 | 0.067229 | 0.067229 | 0.0 | 0.45 Comm | 0.053157 | 0.053157 | 0.053157 | 0.0 | 0.35 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.11943 | 0.11943 | 0.11943 | 0.0 | 0.80 Other | | 0.01571 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6330 ave 6330 max 6330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468856 ave 468856 max 468856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468856 Ave neighs/atom = 234.428 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.921643500385, Press = 0.199827571011565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -3079.308 -3079.308 -3154.9549 -3154.9549 292.7614 292.7614 134961.36 134961.36 -48.722147 -48.722147 79000 -3078.7541 -3078.7541 -3155.0984 -3155.0984 295.46017 295.46017 134757.19 134757.19 79.557697 79.557697 Loop time of 15.2454 on 1 procs for 1000 steps with 2000 atoms Performance: 5.667 ns/day, 4.235 hours/ns, 65.594 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.971 | 14.971 | 14.971 | 0.0 | 98.20 Neigh | 0.081006 | 0.081006 | 0.081006 | 0.0 | 0.53 Comm | 0.053877 | 0.053877 | 0.053877 | 0.0 | 0.35 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.1219 | 0.1219 | 0.1219 | 0.0 | 0.80 Other | | 0.01748 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6269 ave 6269 max 6269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468604 ave 468604 max 468604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468604 Ave neighs/atom = 234.302 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.946382303521, Press = 0.0968478481632607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -3078.7541 -3078.7541 -3155.0984 -3155.0984 295.46017 295.46017 134757.19 134757.19 79.557697 79.557697 80000 -3081.03 -3081.03 -3157.3208 -3157.3208 295.2533 295.2533 134292.39 134292.39 306.34471 306.34471 Loop time of 15.2777 on 1 procs for 1000 steps with 2000 atoms Performance: 5.655 ns/day, 4.244 hours/ns, 65.455 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.985 | 14.985 | 14.985 | 0.0 | 98.08 Neigh | 0.10231 | 0.10231 | 0.10231 | 0.0 | 0.67 Comm | 0.05346 | 0.05346 | 0.05346 | 0.0 | 0.35 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12125 | 0.12125 | 0.12125 | 0.0 | 0.79 Other | | 0.01575 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6328 ave 6328 max 6328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 473320 ave 473320 max 473320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473320 Ave neighs/atom = 236.66 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.943939192592, Press = 0.20278867431517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -3081.03 -3081.03 -3157.3208 -3157.3208 295.2533 295.2533 134292.39 134292.39 306.34471 306.34471 81000 -3078.8876 -3078.8876 -3156.4965 -3156.4965 300.35427 300.35427 134811.16 134811.16 17.196211 17.196211 Loop time of 15.4676 on 1 procs for 1000 steps with 2000 atoms Performance: 5.586 ns/day, 4.297 hours/ns, 64.651 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.196 | 15.196 | 15.196 | 0.0 | 98.24 Neigh | 0.079748 | 0.079748 | 0.079748 | 0.0 | 0.52 Comm | 0.054018 | 0.054018 | 0.054018 | 0.0 | 0.35 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.12209 | 0.12209 | 0.12209 | 0.0 | 0.79 Other | | 0.01605 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6291 ave 6291 max 6291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467750 ave 467750 max 467750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467750 Ave neighs/atom = 233.875 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.953131380262, Press = 0.37141403995159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -3078.8876 -3078.8876 -3156.4965 -3156.4965 300.35427 300.35427 134811.16 134811.16 17.196211 17.196211 82000 -3079.1262 -3079.1262 -3156.0455 -3156.0455 297.68557 297.68557 135182.16 135182.16 -207.58986 -207.58986 Loop time of 15.1891 on 1 procs for 1000 steps with 2000 atoms Performance: 5.688 ns/day, 4.219 hours/ns, 65.837 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.895 | 14.895 | 14.895 | 0.0 | 98.06 Neigh | 0.10402 | 0.10402 | 0.10402 | 0.0 | 0.68 Comm | 0.053741 | 0.053741 | 0.053741 | 0.0 | 0.35 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12063 | 0.12063 | 0.12063 | 0.0 | 0.79 Other | | 0.01581 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467388 ave 467388 max 467388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467388 Ave neighs/atom = 233.694 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.940698265174, Press = 0.194125015195393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -3079.1262 -3079.1262 -3156.0455 -3156.0455 297.68557 297.68557 135182.16 135182.16 -207.58986 -207.58986 83000 -3079.6668 -3079.6668 -3156.0205 -3156.0205 295.49657 295.49657 134973.82 134973.82 -79.552135 -79.552135 Loop time of 14.9123 on 1 procs for 1000 steps with 2000 atoms Performance: 5.794 ns/day, 4.142 hours/ns, 67.059 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.652 | 14.652 | 14.652 | 0.0 | 98.25 Neigh | 0.07284 | 0.07284 | 0.07284 | 0.0 | 0.49 Comm | 0.053003 | 0.053003 | 0.053003 | 0.0 | 0.36 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.11908 | 0.11908 | 0.11908 | 0.0 | 0.80 Other | | 0.01563 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6324 ave 6324 max 6324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470024 ave 470024 max 470024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470024 Ave neighs/atom = 235.012 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.924042578291, Press = 0.128600296924848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -3079.6668 -3079.6668 -3156.0205 -3156.0205 295.49657 295.49657 134973.82 134973.82 -79.552135 -79.552135 84000 -3079.7291 -3079.7291 -3155.7948 -3155.7948 294.38217 294.38217 134794.51 134794.51 34.275962 34.275962 Loop time of 15.0225 on 1 procs for 1000 steps with 2000 atoms Performance: 5.751 ns/day, 4.173 hours/ns, 66.567 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.744 | 14.744 | 14.744 | 0.0 | 98.15 Neigh | 0.089712 | 0.089712 | 0.089712 | 0.0 | 0.60 Comm | 0.05334 | 0.05334 | 0.05334 | 0.0 | 0.36 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.11989 | 0.11989 | 0.11989 | 0.0 | 0.80 Other | | 0.01559 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6375 ave 6375 max 6375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468926 ave 468926 max 468926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468926 Ave neighs/atom = 234.463 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.915932812505, Press = 0.156906685792312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -3079.7291 -3079.7291 -3155.7948 -3155.7948 294.38217 294.38217 134794.51 134794.51 34.275962 34.275962 85000 -3077.6375 -3077.6375 -3154.1022 -3154.1022 295.92608 295.92608 134797.2 134797.2 67.381184 67.381184 Loop time of 14.7276 on 1 procs for 1000 steps with 2000 atoms Performance: 5.867 ns/day, 4.091 hours/ns, 67.900 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.46 | 14.46 | 14.46 | 0.0 | 98.19 Neigh | 0.081125 | 0.081125 | 0.081125 | 0.0 | 0.55 Comm | 0.052745 | 0.052745 | 0.052745 | 0.0 | 0.36 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.11779 | 0.11779 | 0.11779 | 0.0 | 0.80 Other | | 0.0154 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6314 ave 6314 max 6314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470012 ave 470012 max 470012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470012 Ave neighs/atom = 235.006 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.930976324169, Press = 0.216359109530276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -3077.6375 -3077.6375 -3154.1022 -3154.1022 295.92608 295.92608 134797.2 134797.2 67.381184 67.381184 86000 -3079.8764 -3079.8764 -3155.4863 -3155.4863 292.61802 292.61802 135001.6 135001.6 -95.767166 -95.767166 Loop time of 14.861 on 1 procs for 1000 steps with 2000 atoms Performance: 5.814 ns/day, 4.128 hours/ns, 67.290 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.578 | 14.578 | 14.578 | 0.0 | 98.09 Neigh | 0.095955 | 0.095955 | 0.095955 | 0.0 | 0.65 Comm | 0.054142 | 0.054142 | 0.054142 | 0.0 | 0.36 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.1178 | 0.1178 | 0.1178 | 0.0 | 0.79 Other | | 0.01546 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6268 ave 6268 max 6268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469450 ave 469450 max 469450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469450 Ave neighs/atom = 234.725 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.933252463467, Press = 0.210740522301352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -3079.8764 -3079.8764 -3155.4863 -3155.4863 292.61802 292.61802 135001.6 135001.6 -95.767166 -95.767166 87000 -3078.1834 -3078.1834 -3155.2181 -3155.2181 298.13227 298.13227 135095.35 135095.35 -134.64181 -134.64181 Loop time of 14.4285 on 1 procs for 1000 steps with 2000 atoms Performance: 5.988 ns/day, 4.008 hours/ns, 69.307 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.149 | 14.149 | 14.149 | 0.0 | 98.07 Neigh | 0.096966 | 0.096966 | 0.096966 | 0.0 | 0.67 Comm | 0.051498 | 0.051498 | 0.051498 | 0.0 | 0.36 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.11558 | 0.11558 | 0.11558 | 0.0 | 0.80 Other | | 0.01507 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6304 ave 6304 max 6304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467506 ave 467506 max 467506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467506 Ave neighs/atom = 233.753 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.947797819079, Press = 0.0477051697957223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -3078.1834 -3078.1834 -3155.2181 -3155.2181 298.13227 298.13227 135095.35 135095.35 -134.64181 -134.64181 88000 -3081.3678 -3081.3678 -3155.6318 -3155.6318 287.40948 287.40948 134350.57 134350.57 307.13728 307.13728 Loop time of 15.418 on 1 procs for 1000 steps with 2000 atoms Performance: 5.604 ns/day, 4.283 hours/ns, 64.859 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.117 | 15.117 | 15.117 | 0.0 | 98.04 Neigh | 0.11046 | 0.11046 | 0.11046 | 0.0 | 0.72 Comm | 0.054292 | 0.054292 | 0.054292 | 0.0 | 0.35 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12053 | 0.12053 | 0.12053 | 0.0 | 0.78 Other | | 0.01611 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6345 ave 6345 max 6345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469968 ave 469968 max 469968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469968 Ave neighs/atom = 234.984 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.937351208624, Press = -0.019430294392394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -3081.3678 -3081.3678 -3155.6318 -3155.6318 287.40948 287.40948 134350.57 134350.57 307.13728 307.13728 89000 -3078.7337 -3078.7337 -3154.5894 -3154.5894 293.56935 293.56935 134546.87 134546.87 220.24938 220.24938 Loop time of 15.0906 on 1 procs for 1000 steps with 2000 atoms Performance: 5.725 ns/day, 4.192 hours/ns, 66.266 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.792 | 14.792 | 14.792 | 0.0 | 98.02 Neigh | 0.11037 | 0.11037 | 0.11037 | 0.0 | 0.73 Comm | 0.053177 | 0.053177 | 0.053177 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11933 | 0.11933 | 0.11933 | 0.0 | 0.79 Other | | 0.01554 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6294 ave 6294 max 6294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470640 ave 470640 max 470640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470640 Ave neighs/atom = 235.32 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.919696542342, Press = 0.26923846967336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -3078.7337 -3078.7337 -3154.5894 -3154.5894 293.56935 293.56935 134546.87 134546.87 220.24938 220.24938 90000 -3079.068 -3079.068 -3155.5989 -3155.5989 296.18266 296.18266 134963.97 134963.97 -71.857253 -71.857253 Loop time of 14.9804 on 1 procs for 1000 steps with 2000 atoms Performance: 5.768 ns/day, 4.161 hours/ns, 66.754 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.716 | 14.716 | 14.716 | 0.0 | 98.23 Neigh | 0.068672 | 0.068672 | 0.068672 | 0.0 | 0.46 Comm | 0.05233 | 0.05233 | 0.05233 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12789 | 0.12789 | 0.12789 | 0.0 | 0.85 Other | | 0.01573 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6371 ave 6371 max 6371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469170 ave 469170 max 469170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469170 Ave neighs/atom = 234.585 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.934270188604, Press = 0.240130257364842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -3079.068 -3079.068 -3155.5989 -3155.5989 296.18266 296.18266 134963.97 134963.97 -71.857253 -71.857253 91000 -3081.3744 -3081.3744 -3157.4451 -3157.4451 294.40169 294.40169 135059.68 135059.68 -167.82514 -167.82514 Loop time of 14.5227 on 1 procs for 1000 steps with 2000 atoms Performance: 5.949 ns/day, 4.034 hours/ns, 68.858 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.25 | 14.25 | 14.25 | 0.0 | 98.12 Neigh | 0.091291 | 0.091291 | 0.091291 | 0.0 | 0.63 Comm | 0.051448 | 0.051448 | 0.051448 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11519 | 0.11519 | 0.11519 | 0.0 | 0.79 Other | | 0.01512 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6327 ave 6327 max 6327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468210 ave 468210 max 468210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468210 Ave neighs/atom = 234.105 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.944873258357, Press = 0.141944859479391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -3081.3744 -3081.3744 -3157.4451 -3157.4451 294.40169 294.40169 135059.68 135059.68 -167.82514 -167.82514 92000 -3080.8301 -3080.8301 -3156.1572 -3156.1572 291.52355 291.52355 134827 134827 -5.4539993 -5.4539993 Loop time of 14.4801 on 1 procs for 1000 steps with 2000 atoms Performance: 5.967 ns/day, 4.022 hours/ns, 69.060 timesteps/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.233 | 14.233 | 14.233 | 0.0 | 98.29 Neigh | 0.068084 | 0.068084 | 0.068084 | 0.0 | 0.47 Comm | 0.050631 | 0.050631 | 0.050631 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11363 | 0.11363 | 0.11363 | 0.0 | 0.78 Other | | 0.01492 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6230 ave 6230 max 6230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468046 ave 468046 max 468046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468046 Ave neighs/atom = 234.023 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.945529483749, Press = 0.0390099152471785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -3080.8301 -3080.8301 -3156.1572 -3156.1572 291.52355 291.52355 134827 134827 -5.4539993 -5.4539993 93000 -3078.217 -3078.217 -3154.7036 -3154.7036 296.01115 296.01115 134376.63 134376.63 332.49869 332.49869 Loop time of 14.5705 on 1 procs for 1000 steps with 2000 atoms Performance: 5.930 ns/day, 4.047 hours/ns, 68.632 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.287 | 14.287 | 14.287 | 0.0 | 98.05 Neigh | 0.10045 | 0.10045 | 0.10045 | 0.0 | 0.69 Comm | 0.052216 | 0.052216 | 0.052216 | 0.0 | 0.36 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.11593 | 0.11593 | 0.11593 | 0.0 | 0.80 Other | | 0.01516 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6391 ave 6391 max 6391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469544 ave 469544 max 469544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469544 Ave neighs/atom = 234.772 Neighbor list builds = 5 Dangerous builds = 0 if "${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