# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.079999998211861*${_u_distance} variable latticeconst_converted equal 4.079999998211861*1 lattice fcc ${latticeconst_converted} lattice fcc 4.07999999821186 Lattice spacing in x,y,z = 4.0800000 4.0800000 4.0800000 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.800000 40.800000 40.800000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 107.8682*${_u_mass} variable mass_converted equal 107.8682*1 kim_interactions Ag #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_000 pair_coeff * * Ag #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 107.8682 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 67917.3119107017 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67917.3119107017/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67917.3119107017/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 67917.3119107017/(1*1*${_u_distance}) variable V0_metal equal 67917.3119107017/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 67917.3119107017*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 67917.3119107017 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11258.806 -11258.806 -11400 -11400 273.15 273.15 67917.312 67917.312 2220.5293 2220.5293 1000 -11139.423 -11139.423 -11281.251 -11281.251 274.37423 274.37423 68422.605 68422.605 1318.0697 1318.0697 Loop time of 118.263 on 1 procs for 1000 steps with 4000 atoms Performance: 0.731 ns/day, 32.851 hours/ns, 8.456 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.96 | 117.96 | 117.96 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051996 | 0.051996 | 0.051996 | 0.0 | 0.04 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.22866 | 0.22866 | 0.22866 | 0.0 | 0.19 Other | | 0.01983 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000.0 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11139.423 -11139.423 -11281.251 -11281.251 274.37423 274.37423 68422.605 68422.605 1318.0697 1318.0697 2000 -11131.72 -11131.72 -11275.112 -11275.112 277.40081 277.40081 68518.666 68518.666 -43.533564 -43.533564 Loop time of 117.615 on 1 procs for 1000 steps with 4000 atoms Performance: 0.735 ns/day, 32.671 hours/ns, 8.502 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.28 | 117.28 | 117.28 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044596 | 0.044596 | 0.044596 | 0.0 | 0.04 Output | 4.86e-05 | 4.86e-05 | 4.86e-05 | 0.0 | 0.00 Modify | 0.25619 | 0.25619 | 0.25619 | 0.0 | 0.22 Other | | 0.03878 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7180.00 ave 7180 max 7180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549470.0 ave 549470 max 549470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549470 Ave neighs/atom = 137.36750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11131.72 -11131.72 -11275.112 -11275.112 277.40081 277.40081 68518.666 68518.666 -43.533564 -43.533564 3000 -11137.127 -11137.127 -11277.54 -11277.54 271.63813 271.63813 68543.518 68543.518 -508.68741 -508.68741 Loop time of 119.049 on 1 procs for 1000 steps with 4000 atoms Performance: 0.726 ns/day, 33.069 hours/ns, 8.400 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.79 | 118.79 | 118.79 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04505 | 0.04505 | 0.04505 | 0.0 | 0.04 Output | 5.09e-05 | 5.09e-05 | 5.09e-05 | 0.0 | 0.00 Modify | 0.1756 | 0.1756 | 0.1756 | 0.0 | 0.15 Other | | 0.03906 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039.00 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549124.0 ave 549124 max 549124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549124 Ave neighs/atom = 137.28100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11137.127 -11137.127 -11277.54 -11277.54 271.63813 271.63813 68543.518 68543.518 -508.68741 -508.68741 4000 -11139.411 -11139.411 -11278.584 -11278.584 269.2398 269.2398 68526.023 68526.023 -373.61192 -373.61192 Loop time of 115.279 on 1 procs for 1000 steps with 4000 atoms Performance: 0.749 ns/day, 32.022 hours/ns, 8.675 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.98 | 114.98 | 114.98 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065555 | 0.065555 | 0.065555 | 0.0 | 0.06 Output | 6.8e-05 | 6.8e-05 | 6.8e-05 | 0.0 | 0.00 Modify | 0.2184 | 0.2184 | 0.2184 | 0.0 | 0.19 Other | | 0.01908 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164.00 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549062.0 ave 549062 max 549062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549062 Ave neighs/atom = 137.26550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11139.411 -11139.411 -11278.584 -11278.584 269.2398 269.2398 68526.023 68526.023 -373.61192 -373.61192 5000 -11135.528 -11135.528 -11278.915 -11278.915 277.39115 277.39115 68461.483 68461.483 782.69847 782.69847 Loop time of 119.578 on 1 procs for 1000 steps with 4000 atoms Performance: 0.723 ns/day, 33.216 hours/ns, 8.363 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.22 | 119.22 | 119.22 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0663 | 0.0663 | 0.0663 | 0.0 | 0.06 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.25389 | 0.25389 | 0.25389 | 0.0 | 0.21 Other | | 0.03944 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7235.00 ave 7235 max 7235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549202.0 ave 549202 max 549202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549202 Ave neighs/atom = 137.30050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 276.77319561322, Press = -131.412455532825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11135.528 -11135.528 -11278.915 -11278.915 277.39115 277.39115 68461.483 68461.483 782.69847 782.69847 6000 -11133.711 -11133.711 -11276.699 -11276.699 276.61983 276.61983 68427.845 68427.845 1277.7364 1277.7364 Loop time of 114.184 on 1 procs for 1000 steps with 4000 atoms Performance: 0.757 ns/day, 31.718 hours/ns, 8.758 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.89 | 113.89 | 113.89 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066021 | 0.066021 | 0.066021 | 0.0 | 0.06 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.20664 | 0.20664 | 0.20664 | 0.0 | 0.18 Other | | 0.01901 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245.00 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549428.0 ave 549428 max 549428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549428 Ave neighs/atom = 137.35700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.156416897378, Press = 4.93979259148931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11133.711 -11133.711 -11276.699 -11276.699 276.61983 276.61983 68427.845 68427.845 1277.7364 1277.7364 7000 -11137.303 -11137.303 -11278.245 -11278.245 272.66042 272.66042 68449.113 68449.113 741.13776 741.13776 Loop time of 115.659 on 1 procs for 1000 steps with 4000 atoms Performance: 0.747 ns/day, 32.128 hours/ns, 8.646 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.23 | 115.23 | 115.23 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052345 | 0.052345 | 0.052345 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.35544 | 0.35544 | 0.35544 | 0.0 | 0.31 Other | | 0.01907 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7250.00 ave 7250 max 7250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549304.0 ave 549304 max 549304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549304 Ave neighs/atom = 137.32600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.085942996122, Press = -6.63418969449591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11137.303 -11137.303 -11278.245 -11278.245 272.66042 272.66042 68449.113 68449.113 741.13776 741.13776 8000 -11138.247 -11138.247 -11277.958 -11277.958 270.28208 270.28208 68491.637 68491.637 133.84338 133.84338 Loop time of 102.794 on 1 procs for 1000 steps with 4000 atoms Performance: 0.841 ns/day, 28.554 hours/ns, 9.728 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.55 | 102.55 | 102.55 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045217 | 0.045217 | 0.045217 | 0.0 | 0.04 Output | 7.37e-05 | 7.37e-05 | 7.37e-05 | 0.0 | 0.00 Modify | 0.18386 | 0.18386 | 0.18386 | 0.0 | 0.18 Other | | 0.0191 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116.00 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549350.0 ave 549350 max 549350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549350 Ave neighs/atom = 137.33750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.167080927569, Press = -16.1587750630079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11138.247 -11138.247 -11277.958 -11277.958 270.28208 270.28208 68491.637 68491.637 133.84338 133.84338 9000 -11138.498 -11138.498 -11276.307 -11276.307 266.59997 266.59997 68545.143 68545.143 -630.89538 -630.89538 Loop time of 112.547 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.263 hours/ns, 8.885 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.21 | 112.21 | 112.21 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064886 | 0.064886 | 0.064886 | 0.0 | 0.06 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.25165 | 0.25165 | 0.25165 | 0.0 | 0.22 Other | | 0.01925 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092.00 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549094.0 ave 549094 max 549094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549094 Ave neighs/atom = 137.27350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.275199519876, Press = -9.03848222194528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11138.498 -11138.498 -11276.307 -11276.307 266.59997 266.59997 68545.143 68545.143 -630.89538 -630.89538 10000 -11136.384 -11136.384 -11276.756 -11276.756 271.56016 271.56016 68564.417 68564.417 -906.62622 -906.62622 Loop time of 106.802 on 1 procs for 1000 steps with 4000 atoms Performance: 0.809 ns/day, 29.667 hours/ns, 9.363 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.55 | 106.55 | 106.55 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051002 | 0.051002 | 0.051002 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.18208 | 0.18208 | 0.18208 | 0.0 | 0.17 Other | | 0.01896 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121.00 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549092.0 ave 549092 max 549092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549092 Ave neighs/atom = 137.27300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.602632470214, Press = -4.10062272443855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11136.384 -11136.384 -11276.756 -11276.756 271.56016 271.56016 68564.417 68564.417 -906.62622 -906.62622 11000 -11132.148 -11132.148 -11273.631 -11273.631 273.70821 273.70821 68530.6 68530.6 -307.49695 -307.49695 Loop time of 109.273 on 1 procs for 1000 steps with 4000 atoms Performance: 0.791 ns/day, 30.354 hours/ns, 9.151 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.95 | 108.95 | 108.95 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045499 | 0.045499 | 0.045499 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.25401 | 0.25401 | 0.25401 | 0.0 | 0.23 Other | | 0.01893 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149.00 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548994.0 ave 548994 max 548994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548994 Ave neighs/atom = 137.24850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.662586669812, Press = -2.52081690302708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11132.148 -11132.148 -11273.631 -11273.631 273.70821 273.70821 68530.6 68530.6 -307.49695 -307.49695 12000 -11138.38 -11138.38 -11280.642 -11280.642 275.21625 275.21625 68526.434 68526.434 -164.17763 -164.17763 Loop time of 116.427 on 1 procs for 1000 steps with 4000 atoms Performance: 0.742 ns/day, 32.341 hours/ns, 8.589 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.12 | 116.12 | 116.12 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055283 | 0.055283 | 0.055283 | 0.0 | 0.05 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.23117 | 0.23117 | 0.23117 | 0.0 | 0.20 Other | | 0.01907 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7217.00 ave 7217 max 7217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548992.0 ave 548992 max 548992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548992 Ave neighs/atom = 137.24800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.73698851087, Press = -1.51829593162407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11138.38 -11138.38 -11280.642 -11280.642 275.21625 275.21625 68526.434 68526.434 -164.17763 -164.17763 13000 -11135.7 -11135.7 -11276.604 -11276.604 272.58801 272.58801 68602.546 68602.546 -1217.8486 -1217.8486 Loop time of 107.28 on 1 procs for 1000 steps with 4000 atoms Performance: 0.805 ns/day, 29.800 hours/ns, 9.321 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.01 | 107.01 | 107.01 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045628 | 0.045628 | 0.045628 | 0.0 | 0.04 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.20503 | 0.20503 | 0.20503 | 0.0 | 0.19 Other | | 0.01894 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7269.00 ave 7269 max 7269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549002.0 ave 549002 max 549002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549002 Ave neighs/atom = 137.25050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.765192400571, Press = -1.04842874941186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11135.7 -11135.7 -11276.604 -11276.604 272.58801 272.58801 68602.546 68602.546 -1217.8486 -1217.8486 14000 -11135.7 -11135.7 -11279.2 -11279.2 277.61037 277.61037 68581.313 68581.313 -1034.3713 -1034.3713 Loop time of 97.1135 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.976 hours/ns, 10.297 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.826 | 96.826 | 96.826 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064289 | 0.064289 | 0.064289 | 0.0 | 0.07 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.20433 | 0.20433 | 0.20433 | 0.0 | 0.21 Other | | 0.01884 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056.00 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548890.0 ave 548890 max 548890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548890 Ave neighs/atom = 137.22250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.561378650515, Press = 2.27574865497451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11135.7 -11135.7 -11279.2 -11279.2 277.61037 277.61037 68581.313 68581.313 -1034.3713 -1034.3713 15000 -11138.189 -11138.189 -11277.786 -11277.786 270.05947 270.05947 68468.737 68468.737 437.27079 437.27079 Loop time of 95.8176 on 1 procs for 1000 steps with 4000 atoms Performance: 0.902 ns/day, 26.616 hours/ns, 10.436 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.458 | 95.458 | 95.458 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044771 | 0.044771 | 0.044771 | 0.0 | 0.05 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.29595 | 0.29595 | 0.29595 | 0.0 | 0.31 Other | | 0.01892 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060.00 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548994.0 ave 548994 max 548994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548994 Ave neighs/atom = 137.24850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.539504139331, Press = 0.595058547500729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11138.189 -11138.189 -11277.786 -11277.786 270.05947 270.05947 68468.737 68468.737 437.27079 437.27079 16000 -11139.964 -11139.964 -11279.497 -11279.497 269.93648 269.93648 68446.403 68446.403 928.68404 928.68404 Loop time of 95.6899 on 1 procs for 1000 steps with 4000 atoms Performance: 0.903 ns/day, 26.581 hours/ns, 10.450 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.424 | 95.424 | 95.424 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044734 | 0.044734 | 0.044734 | 0.0 | 0.05 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.18186 | 0.18186 | 0.18186 | 0.0 | 0.19 Other | | 0.03897 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079.00 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549342.0 ave 549342 max 549342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549342 Ave neighs/atom = 137.33550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.548726661279, Press = -0.416255999538247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11139.964 -11139.964 -11279.497 -11279.497 269.93648 269.93648 68446.403 68446.403 928.68404 928.68404 17000 -11136.817 -11136.817 -11276.625 -11276.625 270.46812 270.46812 68451.519 68451.519 954.68774 954.68774 Loop time of 105.451 on 1 procs for 1000 steps with 4000 atoms Performance: 0.819 ns/day, 29.292 hours/ns, 9.483 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.18 | 105.18 | 105.18 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065213 | 0.065213 | 0.065213 | 0.0 | 0.06 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16171 | 0.16171 | 0.16171 | 0.0 | 0.15 Other | | 0.04896 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7180.00 ave 7180 max 7180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549398.0 ave 549398 max 549398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549398 Ave neighs/atom = 137.34950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.458934614013, Press = -2.18128183744339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11136.817 -11136.817 -11276.625 -11276.625 270.46812 270.46812 68451.519 68451.519 954.68774 954.68774 18000 -11136.089 -11136.089 -11277.569 -11277.569 273.70212 273.70212 68519.332 68519.332 -89.488712 -89.488712 Loop time of 118.785 on 1 procs for 1000 steps with 4000 atoms Performance: 0.727 ns/day, 32.996 hours/ns, 8.419 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.42 | 118.42 | 118.42 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10645 | 0.10645 | 0.10645 | 0.0 | 0.09 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.24375 | 0.24375 | 0.24375 | 0.0 | 0.21 Other | | 0.01913 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7284.00 ave 7284 max 7284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549278.0 ave 549278 max 549278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549278 Ave neighs/atom = 137.31950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.251101832365, Press = -1.68474331718581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11136.089 -11136.089 -11277.569 -11277.569 273.70212 273.70212 68519.332 68519.332 -89.488712 -89.488712 19000 -11137.387 -11137.387 -11275.455 -11275.455 267.10239 267.10239 68539.639 68539.639 -188.21913 -188.21913 Loop time of 121.605 on 1 procs for 1000 steps with 4000 atoms Performance: 0.710 ns/day, 33.779 hours/ns, 8.223 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.33 | 121.33 | 121.33 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046035 | 0.046035 | 0.046035 | 0.0 | 0.04 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.20378 | 0.20378 | 0.20378 | 0.0 | 0.17 Other | | 0.02329 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209.00 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549080.0 ave 549080 max 549080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549080 Ave neighs/atom = 137.27000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.259626401657, Press = -3.31873206266495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11137.387 -11137.387 -11275.455 -11275.455 267.10239 267.10239 68539.639 68539.639 -188.21913 -188.21913 20000 -11134.715 -11134.715 -11277.328 -11277.328 275.89418 275.89418 68638.728 68638.728 -1878.0794 -1878.0794 Loop time of 122.288 on 1 procs for 1000 steps with 4000 atoms Performance: 0.707 ns/day, 33.969 hours/ns, 8.177 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.97 | 121.97 | 121.97 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055418 | 0.055418 | 0.055418 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.24433 | 0.24433 | 0.24433 | 0.0 | 0.20 Other | | 0.01915 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126.00 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549120.0 ave 549120 max 549120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549120 Ave neighs/atom = 137.28000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.317924885762, Press = -3.11542482003192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11134.715 -11134.715 -11277.328 -11277.328 275.89418 275.89418 68638.728 68638.728 -1878.0794 -1878.0794 21000 -11133.641 -11133.641 -11278.511 -11278.511 280.26194 280.26194 68580.742 68580.742 -1053.0528 -1053.0528 Loop time of 118.103 on 1 procs for 1000 steps with 4000 atoms Performance: 0.732 ns/day, 32.806 hours/ns, 8.467 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.79 | 117.79 | 117.79 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045264 | 0.045264 | 0.045264 | 0.0 | 0.04 Output | 5.11e-05 | 5.11e-05 | 5.11e-05 | 0.0 | 0.00 Modify | 0.24368 | 0.24368 | 0.24368 | 0.0 | 0.21 Other | | 0.01902 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072.00 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548848.0 ave 548848 max 548848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548848 Ave neighs/atom = 137.21200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.377692330261, Press = 0.0616008692116533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11133.641 -11133.641 -11278.511 -11278.511 280.26194 280.26194 68580.742 68580.742 -1053.0528 -1053.0528 22000 -11138.751 -11138.751 -11277.37 -11277.37 268.16759 268.16759 68429.056 68429.056 1209.4583 1209.4583 Loop time of 123.116 on 1 procs for 1000 steps with 4000 atoms Performance: 0.702 ns/day, 34.199 hours/ns, 8.122 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.72 | 122.72 | 122.72 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10937 | 0.10937 | 0.10937 | 0.0 | 0.09 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.25576 | 0.25576 | 0.25576 | 0.0 | 0.21 Other | | 0.03213 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6962.00 ave 6962 max 6962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548928.0 ave 548928 max 548928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548928 Ave neighs/atom = 137.23200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.404391891125, Press = -0.764217451390131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11138.751 -11138.751 -11277.37 -11277.37 268.16759 268.16759 68429.056 68429.056 1209.4583 1209.4583 23000 -11132.588 -11132.588 -11275.284 -11275.284 276.05464 276.05464 68503.726 68503.726 113.61224 113.61224 Loop time of 105.666 on 1 procs for 1000 steps with 4000 atoms Performance: 0.818 ns/day, 29.352 hours/ns, 9.464 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.36 | 105.36 | 105.36 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046534 | 0.046534 | 0.046534 | 0.0 | 0.04 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.23754 | 0.23754 | 0.23754 | 0.0 | 0.22 Other | | 0.01917 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183.00 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549448.0 ave 549448 max 549448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549448 Ave neighs/atom = 137.36200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.485332842103, Press = -1.40793204205148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11132.588 -11132.588 -11275.284 -11275.284 276.05464 276.05464 68503.726 68503.726 113.61224 113.61224 24000 -11134.723 -11134.723 -11276.266 -11276.266 273.82549 273.82549 68622.874 68622.874 -1612.5573 -1612.5573 Loop time of 107.324 on 1 procs for 1000 steps with 4000 atoms Performance: 0.805 ns/day, 29.812 hours/ns, 9.318 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.03 | 107.03 | 107.03 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066288 | 0.066288 | 0.066288 | 0.0 | 0.06 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.2132 | 0.2132 | 0.2132 | 0.0 | 0.20 Other | | 0.01901 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7246.00 ave 7246 max 7246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549018.0 ave 549018 max 549018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549018 Ave neighs/atom = 137.25450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.483669792301, Press = -1.61835499140759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11134.723 -11134.723 -11276.266 -11276.266 273.82549 273.82549 68622.874 68622.874 -1612.5573 -1612.5573 25000 -11134.65 -11134.65 -11277.147 -11277.147 275.6701 275.6701 68632.969 68632.969 -1894.7658 -1894.7658 Loop time of 106.515 on 1 procs for 1000 steps with 4000 atoms Performance: 0.811 ns/day, 29.587 hours/ns, 9.388 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.21 | 106.21 | 106.21 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045438 | 0.045438 | 0.045438 | 0.0 | 0.04 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.24463 | 0.24463 | 0.24463 | 0.0 | 0.23 Other | | 0.01926 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083.00 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548750.0 ave 548750 max 548750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548750 Ave neighs/atom = 137.18750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.519033244386, Press = -1.07479920611653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11134.65 -11134.65 -11277.147 -11277.147 275.6701 275.6701 68632.969 68632.969 -1894.7658 -1894.7658 26000 -11135.124 -11135.124 -11278.306 -11278.306 276.99669 276.99669 68583.36 68583.36 -1031.7985 -1031.7985 Loop time of 149.911 on 1 procs for 1000 steps with 4000 atoms Performance: 0.576 ns/day, 41.642 hours/ns, 6.671 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.52 | 149.52 | 149.52 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06707 | 0.06707 | 0.06707 | 0.0 | 0.04 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.30405 | 0.30405 | 0.30405 | 0.0 | 0.20 Other | | 0.01906 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034.00 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548704.0 ave 548704 max 548704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548704 Ave neighs/atom = 137.17600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.48833781962, Press = 0.50927991798437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11135.124 -11135.124 -11278.306 -11278.306 276.99669 276.99669 68583.36 68583.36 -1031.7985 -1031.7985 27000 -11138.979 -11138.979 -11277.602 -11277.602 268.17649 268.17649 68473.839 68473.839 595.57073 595.57073 Loop time of 126.113 on 1 procs for 1000 steps with 4000 atoms Performance: 0.685 ns/day, 35.031 hours/ns, 7.929 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.72 | 125.72 | 125.72 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044358 | 0.044358 | 0.044358 | 0.0 | 0.04 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.28473 | 0.28473 | 0.28473 | 0.0 | 0.23 Other | | 0.05972 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6969.00 ave 6969 max 6969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548954.0 ave 548954 max 548954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548954 Ave neighs/atom = 137.23850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.492266146697, Press = 0.954912019383658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11138.979 -11138.979 -11277.602 -11277.602 268.17649 268.17649 68473.839 68473.839 595.57073 595.57073 28000 -11139.826 -11139.826 -11279.813 -11279.813 270.81447 270.81447 68425.518 68425.518 1196.2 1196.2 Loop time of 125.718 on 1 procs for 1000 steps with 4000 atoms Performance: 0.687 ns/day, 34.922 hours/ns, 7.954 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.36 | 125.36 | 125.36 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064388 | 0.064388 | 0.064388 | 0.0 | 0.05 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.27295 | 0.27295 | 0.27295 | 0.0 | 0.22 Other | | 0.02414 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006.00 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549294.0 ave 549294 max 549294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549294 Ave neighs/atom = 137.32350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.4687563177, Press = 0.552974279579039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11139.826 -11139.826 -11279.813 -11279.813 270.81447 270.81447 68425.518 68425.518 1196.2 1196.2 29000 -11136.53 -11136.53 -11279.65 -11279.65 276.87596 276.87596 68455.85 68455.85 704.41005 704.41005 Loop time of 134.285 on 1 procs for 1000 steps with 4000 atoms Performance: 0.643 ns/day, 37.301 hours/ns, 7.447 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.96 | 133.96 | 133.96 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074992 | 0.074992 | 0.074992 | 0.0 | 0.06 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.23201 | 0.23201 | 0.23201 | 0.0 | 0.17 Other | | 0.01903 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150.00 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549508.0 ave 549508 max 549508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549508 Ave neighs/atom = 137.37700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.375944172115, Press = -0.293438103344276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11136.53 -11136.53 -11279.65 -11279.65 276.87596 276.87596 68455.85 68455.85 704.41005 704.41005 30000 -11133.259 -11133.259 -11276.432 -11276.432 276.97827 276.97827 68488.452 68488.452 546.82775 546.82775 Loop time of 129.682 on 1 procs for 1000 steps with 4000 atoms Performance: 0.666 ns/day, 36.023 hours/ns, 7.711 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.38 | 129.38 | 129.38 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055169 | 0.055169 | 0.055169 | 0.0 | 0.04 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.22812 | 0.22812 | 0.22812 | 0.0 | 0.18 Other | | 0.01888 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7212.00 ave 7212 max 7212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549360.0 ave 549360 max 549360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549360 Ave neighs/atom = 137.34000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.392275625602, Press = -1.25134215893012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11133.259 -11133.259 -11276.432 -11276.432 276.97827 276.97827 68488.452 68488.452 546.82775 546.82775 31000 -11133.354 -11133.354 -11277.907 -11277.907 279.64801 279.64801 68555.371 68555.371 -791.28891 -791.28891 Loop time of 119.297 on 1 procs for 1000 steps with 4000 atoms Performance: 0.724 ns/day, 33.138 hours/ns, 8.382 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.9 | 118.9 | 118.9 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046067 | 0.046067 | 0.046067 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.30691 | 0.30691 | 0.30691 | 0.0 | 0.26 Other | | 0.03907 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7250.00 ave 7250 max 7250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549256.0 ave 549256 max 549256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549256 Ave neighs/atom = 137.31400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.397248394199, Press = -0.98514884694222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11133.354 -11133.354 -11277.907 -11277.907 279.64801 279.64801 68555.371 68555.371 -791.28891 -791.28891 32000 -11136.455 -11136.455 -11278.887 -11278.887 275.5459 275.5459 68595.638 68595.638 -1264.3652 -1264.3652 Loop time of 122.752 on 1 procs for 1000 steps with 4000 atoms Performance: 0.704 ns/day, 34.098 hours/ns, 8.147 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.41 | 122.41 | 122.41 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065292 | 0.065292 | 0.065292 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.21973 | 0.21973 | 0.21973 | 0.0 | 0.18 Other | | 0.059 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157.00 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548880.0 ave 548880 max 548880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548880 Ave neighs/atom = 137.22000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.331838850594, Press = -0.750459720631008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11136.455 -11136.455 -11278.887 -11278.887 275.5459 275.5459 68595.638 68595.638 -1264.3652 -1264.3652 33000 -11135.013 -11135.013 -11276.721 -11276.721 274.142 274.142 68557.174 68557.174 -885.74153 -885.74153 Loop time of 114.016 on 1 procs for 1000 steps with 4000 atoms Performance: 0.758 ns/day, 31.671 hours/ns, 8.771 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.72 | 113.72 | 113.72 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069281 | 0.069281 | 0.069281 | 0.0 | 0.06 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.18949 | 0.18949 | 0.18949 | 0.0 | 0.17 Other | | 0.03902 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088.00 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548958.0 ave 548958 max 548958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548958 Ave neighs/atom = 137.23950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.30986430956, Press = 1.17850838350815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11135.013 -11135.013 -11276.721 -11276.721 274.142 274.142 68557.174 68557.174 -885.74153 -885.74153 34000 -11135.923 -11135.923 -11276.626 -11276.626 272.1995 272.1995 68562.475 68562.475 -756.87472 -756.87472 Loop time of 110.35 on 1 procs for 1000 steps with 4000 atoms Performance: 0.783 ns/day, 30.653 hours/ns, 9.062 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.05 | 110.05 | 110.05 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04483 | 0.04483 | 0.04483 | 0.0 | 0.04 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.23281 | 0.23281 | 0.23281 | 0.0 | 0.21 Other | | 0.01887 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071.00 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548922.0 ave 548922 max 548922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548922 Ave neighs/atom = 137.23050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.382221560535, Press = 0.580617716281444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11135.923 -11135.923 -11276.626 -11276.626 272.1995 272.1995 68562.475 68562.475 -756.87472 -756.87472 35000 -11134.507 -11134.507 -11276.857 -11276.857 275.386 275.386 68517.357 68517.357 -50.200372 -50.200372 Loop time of 102.623 on 1 procs for 1000 steps with 4000 atoms Performance: 0.842 ns/day, 28.506 hours/ns, 9.744 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.33 | 102.33 | 102.33 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065207 | 0.065207 | 0.065207 | 0.0 | 0.06 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.18542 | 0.18542 | 0.18542 | 0.0 | 0.18 Other | | 0.03972 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7012.00 ave 7012 max 7012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549052.0 ave 549052 max 549052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549052 Ave neighs/atom = 137.26300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.376174216419, Press = 0.441796989363648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11134.507 -11134.507 -11276.857 -11276.857 275.386 275.386 68517.357 68517.357 -50.200372 -50.200372 36000 -11137.513 -11137.513 -11277.736 -11277.736 271.27088 271.27088 68483.803 68483.803 218.91045 218.91045 Loop time of 103.348 on 1 procs for 1000 steps with 4000 atoms Performance: 0.836 ns/day, 28.708 hours/ns, 9.676 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.03 | 103.03 | 103.03 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094927 | 0.094927 | 0.094927 | 0.0 | 0.09 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.20385 | 0.20385 | 0.20385 | 0.0 | 0.20 Other | | 0.01968 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106.00 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549188.0 ave 549188 max 549188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549188 Ave neighs/atom = 137.29700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.383903612215, Press = 0.0301834378045919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11137.513 -11137.513 -11277.736 -11277.736 271.27088 271.27088 68483.803 68483.803 218.91045 218.91045 37000 -11134.571 -11134.571 -11276.867 -11276.867 275.28045 275.28045 68396.615 68396.615 1625.81 1625.81 Loop time of 104.382 on 1 procs for 1000 steps with 4000 atoms Performance: 0.828 ns/day, 28.995 hours/ns, 9.580 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.07 | 104.07 | 104.07 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06789 | 0.06789 | 0.06789 | 0.0 | 0.07 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.23006 | 0.23006 | 0.23006 | 0.0 | 0.22 Other | | 0.01914 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7239.00 ave 7239 max 7239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549222.0 ave 549222 max 549222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549222 Ave neighs/atom = 137.30550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.40563865323, Press = -0.408481314899679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11134.571 -11134.571 -11276.867 -11276.867 275.28045 275.28045 68396.615 68396.615 1625.81 1625.81 38000 -11132.571 -11132.571 -11275.582 -11275.582 276.66345 276.66345 68504.685 68504.685 86.616269 86.616269 Loop time of 135.985 on 1 procs for 1000 steps with 4000 atoms Performance: 0.635 ns/day, 37.774 hours/ns, 7.354 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.55 | 135.55 | 135.55 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12614 | 0.12614 | 0.12614 | 0.0 | 0.09 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.27214 | 0.27214 | 0.27214 | 0.0 | 0.20 Other | | 0.03924 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7279.00 ave 7279 max 7279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549418.0 ave 549418 max 549418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549418 Ave neighs/atom = 137.35450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.404191716857, Press = -0.904591893653337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11132.571 -11132.571 -11275.582 -11275.582 276.66345 276.66345 68504.685 68504.685 86.616269 86.616269 39000 -11135.386 -11135.386 -11275.412 -11275.412 270.89102 270.89102 68522.148 68522.148 -231.38571 -231.38571 Loop time of 135.548 on 1 procs for 1000 steps with 4000 atoms Performance: 0.637 ns/day, 37.652 hours/ns, 7.377 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.06 | 135.06 | 135.06 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10501 | 0.10501 | 0.10501 | 0.0 | 0.08 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.30118 | 0.30118 | 0.30118 | 0.0 | 0.22 Other | | 0.0788 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7174.00 ave 7174 max 7174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549204.0 ave 549204 max 549204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549204 Ave neighs/atom = 137.30100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.422244942124, Press = -0.67164099728831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11135.386 -11135.386 -11275.412 -11275.412 270.89102 270.89102 68522.148 68522.148 -231.38571 -231.38571 40000 -11142.088 -11142.088 -11279.393 -11279.393 265.6259 265.6259 68595.497 68595.497 -1391.2037 -1391.2037 Loop time of 140.688 on 1 procs for 1000 steps with 4000 atoms Performance: 0.614 ns/day, 39.080 hours/ns, 7.108 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.25 | 140.25 | 140.25 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054625 | 0.054625 | 0.054625 | 0.0 | 0.04 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.32233 | 0.32233 | 0.32233 | 0.0 | 0.23 Other | | 0.06412 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024.00 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549070.0 ave 549070 max 549070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549070 Ave neighs/atom = 137.26750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.376537975536, Press = -0.918372558214878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11142.088 -11142.088 -11279.393 -11279.393 265.6259 265.6259 68595.497 68595.497 -1391.2037 -1391.2037 41000 -11139.006 -11139.006 -11277.603 -11277.603 268.12526 268.12526 68628.354 68628.354 -1768.8986 -1768.8986 Loop time of 130.306 on 1 procs for 1000 steps with 4000 atoms Performance: 0.663 ns/day, 36.196 hours/ns, 7.674 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130 | 130 | 130 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044806 | 0.044806 | 0.044806 | 0.0 | 0.03 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.22532 | 0.22532 | 0.22532 | 0.0 | 0.17 Other | | 0.03925 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6997.00 ave 6997 max 6997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549032.0 ave 549032 max 549032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549032 Ave neighs/atom = 137.25800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.369953226991, Press = -0.422518768401311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11139.006 -11139.006 -11277.603 -11277.603 268.12526 268.12526 68628.354 68628.354 -1768.8986 -1768.8986 42000 -11134.358 -11134.358 -11276.232 -11276.232 274.46512 274.46512 68525.634 68525.634 -218.01658 -218.01658 Loop time of 130.833 on 1 procs for 1000 steps with 4000 atoms Performance: 0.660 ns/day, 36.342 hours/ns, 7.643 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.48 | 130.48 | 130.48 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064947 | 0.064947 | 0.064947 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.24845 | 0.24845 | 0.24845 | 0.0 | 0.19 Other | | 0.03422 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065.00 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548678.0 ave 548678 max 548678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548678 Ave neighs/atom = 137.16950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.358258331172, Press = 0.451118950192835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11134.358 -11134.358 -11276.232 -11276.232 274.46512 274.46512 68525.634 68525.634 -218.01658 -218.01658 43000 -11134.858 -11134.858 -11277.118 -11277.118 275.21113 275.21113 68517.536 68517.536 -88.191078 -88.191078 Loop time of 133.487 on 1 procs for 1000 steps with 4000 atoms Performance: 0.647 ns/day, 37.080 hours/ns, 7.491 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.07 | 133.07 | 133.07 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10759 | 0.10759 | 0.10759 | 0.0 | 0.08 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.28978 | 0.28978 | 0.28978 | 0.0 | 0.22 Other | | 0.01917 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7195.00 ave 7195 max 7195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549140.0 ave 549140 max 549140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549140 Ave neighs/atom = 137.28500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.32799598168, Press = 0.363138221249619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11134.858 -11134.858 -11277.118 -11277.118 275.21113 275.21113 68517.536 68517.536 -88.191078 -88.191078 44000 -11131.879 -11131.879 -11273.909 -11273.909 274.76723 274.76723 68470.022 68470.022 517.80039 517.80039 Loop time of 140.295 on 1 procs for 1000 steps with 4000 atoms Performance: 0.616 ns/day, 38.971 hours/ns, 7.128 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.95 | 139.95 | 139.95 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066815 | 0.066815 | 0.066815 | 0.0 | 0.05 Output | 7.07e-05 | 7.07e-05 | 7.07e-05 | 0.0 | 0.00 Modify | 0.26343 | 0.26343 | 0.26343 | 0.0 | 0.19 Other | | 0.01942 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7248.00 ave 7248 max 7248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549116.0 ave 549116 max 549116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549116 Ave neighs/atom = 137.27900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.349978785254, Press = 0.404781589249621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11131.879 -11131.879 -11273.909 -11273.909 274.76723 274.76723 68470.022 68470.022 517.80039 517.80039 45000 -11136.465 -11136.465 -11278.602 -11278.602 274.97193 274.97193 68467.689 68467.689 594.51101 594.51101 Loop time of 134.711 on 1 procs for 1000 steps with 4000 atoms Performance: 0.641 ns/day, 37.420 hours/ns, 7.423 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.39 | 134.39 | 134.39 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087744 | 0.087744 | 0.087744 | 0.0 | 0.07 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.21833 | 0.21833 | 0.21833 | 0.0 | 0.16 Other | | 0.01967 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7240.00 ave 7240 max 7240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549220.0 ave 549220 max 549220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549220 Ave neighs/atom = 137.30500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.356803713966, Press = -0.212905250316088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11136.465 -11136.465 -11278.602 -11278.602 274.97193 274.97193 68467.689 68467.689 594.51101 594.51101 46000 -11135.956 -11135.956 -11279.161 -11279.161 277.03994 277.03994 68526.48 68526.48 -146.82329 -146.82329 Loop time of 134.647 on 1 procs for 1000 steps with 4000 atoms Performance: 0.642 ns/day, 37.402 hours/ns, 7.427 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.32 | 134.32 | 134.32 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084853 | 0.084853 | 0.084853 | 0.0 | 0.06 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.22374 | 0.22374 | 0.22374 | 0.0 | 0.17 Other | | 0.0189 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124.00 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549216.0 ave 549216 max 549216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549216 Ave neighs/atom = 137.30400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.354069458653, Press = -0.256802962363813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11135.956 -11135.956 -11279.161 -11279.161 277.03994 277.03994 68526.48 68526.48 -146.82329 -146.82329 47000 -11138.409 -11138.409 -11279.33 -11279.33 272.61951 272.61951 68519.23 68519.23 -194.37456 -194.37456 Loop time of 133.649 on 1 procs for 1000 steps with 4000 atoms Performance: 0.646 ns/day, 37.125 hours/ns, 7.482 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.31 | 133.31 | 133.31 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086474 | 0.086474 | 0.086474 | 0.0 | 0.06 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.21192 | 0.21192 | 0.21192 | 0.0 | 0.16 Other | | 0.04007 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7014.00 ave 7014 max 7014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549092.0 ave 549092 max 549092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549092 Ave neighs/atom = 137.27300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.372727755344, Press = -0.222267587521825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11138.409 -11138.409 -11279.33 -11279.33 272.61951 272.61951 68519.23 68519.23 -194.37456 -194.37456 48000 -11132.73 -11132.73 -11274.935 -11274.935 275.10609 275.10609 68498.905 68498.905 217.21596 217.21596 Loop time of 127.213 on 1 procs for 1000 steps with 4000 atoms Performance: 0.679 ns/day, 35.337 hours/ns, 7.861 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.82 | 126.82 | 126.82 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.105 | 0.105 | 0.105 | 0.0 | 0.08 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.24795 | 0.24795 | 0.24795 | 0.0 | 0.19 Other | | 0.03914 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041.00 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549144.0 ave 549144 max 549144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549144 Ave neighs/atom = 137.28600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.400659593467, Press = 0.0496883129090198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11132.73 -11132.73 -11274.935 -11274.935 275.10609 275.10609 68498.905 68498.905 217.21596 217.21596 49000 -11129.856 -11129.856 -11272.89 -11272.89 276.70893 276.70893 68491.127 68491.127 329.94134 329.94134 Loop time of 122.643 on 1 procs for 1000 steps with 4000 atoms Performance: 0.704 ns/day, 34.067 hours/ns, 8.154 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.32 | 122.32 | 122.32 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045616 | 0.045616 | 0.045616 | 0.0 | 0.04 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.25679 | 0.25679 | 0.25679 | 0.0 | 0.21 Other | | 0.01932 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7239.00 ave 7239 max 7239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549084.0 ave 549084 max 549084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549084 Ave neighs/atom = 137.27100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.39729067407, Press = 0.338530721234122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -11129.856 -11129.856 -11272.89 -11272.89 276.70893 276.70893 68491.127 68491.127 329.94134 329.94134 50000 -11137.408 -11137.408 -11277.012 -11277.012 270.07353 270.07353 68424.693 68424.693 1238.9188 1238.9188 Loop time of 123.678 on 1 procs for 1000 steps with 4000 atoms Performance: 0.699 ns/day, 34.355 hours/ns, 8.086 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.29 | 123.29 | 123.29 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12009 | 0.12009 | 0.12009 | 0.0 | 0.10 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.24634 | 0.24634 | 0.24634 | 0.0 | 0.20 Other | | 0.01924 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7305.00 ave 7305 max 7305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549278.0 ave 549278 max 549278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549278 Ave neighs/atom = 137.31950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.419648242047, Press = 0.327683985977573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -11137.408 -11137.408 -11277.012 -11277.012 270.07353 270.07353 68424.693 68424.693 1238.9188 1238.9188 51000 -11132.896 -11132.896 -11274.524 -11274.524 273.98847 273.98847 68467.593 68467.593 619.6486 619.6486 Loop time of 138.308 on 1 procs for 1000 steps with 4000 atoms Performance: 0.625 ns/day, 38.419 hours/ns, 7.230 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.84 | 137.84 | 137.84 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065675 | 0.065675 | 0.065675 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.38334 | 0.38334 | 0.38334 | 0.0 | 0.28 Other | | 0.01918 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7259.00 ave 7259 max 7259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549504.0 ave 549504 max 549504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549504 Ave neighs/atom = 137.37600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.452944184583, Press = -0.42378324218612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -11132.896 -11132.896 -11274.524 -11274.524 273.98847 273.98847 68467.593 68467.593 619.6486 619.6486 52000 -11134.965 -11134.965 -11277.265 -11277.265 275.28974 275.28974 68506.007 68506.007 19.715887 19.715887 Loop time of 146.067 on 1 procs for 1000 steps with 4000 atoms Performance: 0.592 ns/day, 40.574 hours/ns, 6.846 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.67 | 145.67 | 145.67 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065235 | 0.065235 | 0.065235 | 0.0 | 0.04 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.31173 | 0.31173 | 0.31173 | 0.0 | 0.21 Other | | 0.01949 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7152.00 ave 7152 max 7152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549246.0 ave 549246 max 549246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549246 Ave neighs/atom = 137.31150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.4596649286, Press = -0.884706196745717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -11134.965 -11134.965 -11277.265 -11277.265 275.28974 275.28974 68506.007 68506.007 19.715887 19.715887 53000 -11139.709 -11139.709 -11277.512 -11277.512 266.58937 266.58937 68551.08 68551.08 -650.89245 -650.89245 Loop time of 152.807 on 1 procs for 1000 steps with 4000 atoms Performance: 0.565 ns/day, 42.446 hours/ns, 6.544 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.29 | 152.29 | 152.29 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14694 | 0.14694 | 0.14694 | 0.0 | 0.10 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.33112 | 0.33112 | 0.33112 | 0.0 | 0.22 Other | | 0.03853 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094.00 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549056.0 ave 549056 max 549056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549056 Ave neighs/atom = 137.26400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.428837502773, Press = -0.279513347426546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -11139.709 -11139.709 -11277.512 -11277.512 266.58937 266.58937 68551.08 68551.08 -650.89245 -650.89245 54000 -11140.428 -11140.428 -11279.09 -11279.09 268.25165 268.25165 68535.506 68535.506 -295.78676 -295.78676 Loop time of 157.87 on 1 procs for 1000 steps with 4000 atoms Performance: 0.547 ns/day, 43.853 hours/ns, 6.334 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.33 | 157.33 | 157.33 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045073 | 0.045073 | 0.045073 | 0.0 | 0.03 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.43269 | 0.43269 | 0.43269 | 0.0 | 0.27 Other | | 0.05914 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072.00 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549130.0 ave 549130 max 549130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549130 Ave neighs/atom = 137.28250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.414222852987, Press = 0.147946388814541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -11140.428 -11140.428 -11279.09 -11279.09 268.25165 268.25165 68535.506 68535.506 -295.78676 -295.78676 55000 -11133.61 -11133.61 -11276.444 -11276.444 276.32199 276.32199 68494.477 68494.477 235.30851 235.30851 Loop time of 154.883 on 1 procs for 1000 steps with 4000 atoms Performance: 0.558 ns/day, 43.023 hours/ns, 6.456 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.44 | 154.44 | 154.44 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086185 | 0.086185 | 0.086185 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.31384 | 0.31384 | 0.31384 | 0.0 | 0.20 Other | | 0.03956 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7211.00 ave 7211 max 7211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549086.0 ave 549086 max 549086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549086 Ave neighs/atom = 137.27150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.391257702259, Press = -0.268918489404243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -11133.61 -11133.61 -11276.444 -11276.444 276.32199 276.32199 68494.477 68494.477 235.30851 235.30851 56000 -11137.619 -11137.619 -11279.46 -11279.46 274.39956 274.39956 68525.078 68525.078 -197.30225 -197.30225 Loop time of 155.299 on 1 procs for 1000 steps with 4000 atoms Performance: 0.556 ns/day, 43.139 hours/ns, 6.439 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.76 | 154.76 | 154.76 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11648 | 0.11648 | 0.11648 | 0.0 | 0.08 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.39967 | 0.39967 | 0.39967 | 0.0 | 0.26 Other | | 0.0191 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7287.00 ave 7287 max 7287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549202.0 ave 549202 max 549202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549202 Ave neighs/atom = 137.30050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.390966175451, Press = -0.616090866944153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -11137.619 -11137.619 -11279.46 -11279.46 274.39956 274.39956 68525.078 68525.078 -197.30225 -197.30225 57000 -11132.618 -11132.618 -11275.663 -11275.663 276.73013 276.73013 68538.995 68538.995 -477.5836 -477.5836 Loop time of 158.665 on 1 procs for 1000 steps with 4000 atoms Performance: 0.545 ns/day, 44.074 hours/ns, 6.303 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.25 | 158.25 | 158.25 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06615 | 0.06615 | 0.06615 | 0.0 | 0.04 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.33239 | 0.33239 | 0.33239 | 0.0 | 0.21 Other | | 0.01919 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7292.00 ave 7292 max 7292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549116.0 ave 549116 max 549116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549116 Ave neighs/atom = 137.27900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.428877286439, Press = -0.453326372018108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -11132.618 -11132.618 -11275.663 -11275.663 276.73013 276.73013 68538.995 68538.995 -477.5836 -477.5836 58000 -11137.426 -11137.426 -11278.603 -11278.603 273.11786 273.11786 68505.747 68505.747 -134.89069 -134.89069 Loop time of 156.209 on 1 procs for 1000 steps with 4000 atoms Performance: 0.553 ns/day, 43.391 hours/ns, 6.402 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.72 | 155.72 | 155.72 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10513 | 0.10513 | 0.10513 | 0.0 | 0.07 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.34236 | 0.34236 | 0.34236 | 0.0 | 0.22 Other | | 0.03897 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124.00 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549058.0 ave 549058 max 549058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549058 Ave neighs/atom = 137.26450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.436325287226, Press = -0.60841962658341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -11137.426 -11137.426 -11278.603 -11278.603 273.11786 273.11786 68505.747 68505.747 -134.89069 -134.89069 59000 -11139.407 -11139.407 -11277.946 -11277.946 268.01137 268.01137 68525.361 68525.361 -330.64315 -330.64315 Loop time of 145.776 on 1 procs for 1000 steps with 4000 atoms Performance: 0.593 ns/day, 40.493 hours/ns, 6.860 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.4 | 145.4 | 145.4 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06641 | 0.06641 | 0.06641 | 0.0 | 0.05 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.29409 | 0.29409 | 0.29409 | 0.0 | 0.20 Other | | 0.01901 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070.00 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549106.0 ave 549106 max 549106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549106 Ave neighs/atom = 137.27650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.403872865116, Press = -0.759696111977503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -11139.407 -11139.407 -11277.946 -11277.946 268.01137 268.01137 68525.361 68525.361 -330.64315 -330.64315 60000 -11136.373 -11136.373 -11274.771 -11274.771 267.73956 267.73956 68528.048 68528.048 -293.31355 -293.31355 Loop time of 149.867 on 1 procs for 1000 steps with 4000 atoms Performance: 0.577 ns/day, 41.630 hours/ns, 6.673 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.4 | 149.4 | 149.4 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1244 | 0.1244 | 0.1244 | 0.0 | 0.08 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.30641 | 0.30641 | 0.30641 | 0.0 | 0.20 Other | | 0.03911 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7040.00 ave 7040 max 7040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549172.0 ave 549172 max 549172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549172 Ave neighs/atom = 137.29300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.399735979233, Press = -0.2040246015568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -11136.373 -11136.373 -11274.771 -11274.771 267.73956 267.73956 68528.048 68528.048 -293.31355 -293.31355 61000 -11135.32 -11135.32 -11277.004 -11277.004 274.09609 274.09609 68521.574 68521.574 -269.00706 -269.00706 Loop time of 149.954 on 1 procs for 1000 steps with 4000 atoms Performance: 0.576 ns/day, 41.654 hours/ns, 6.669 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.47 | 149.47 | 149.47 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045293 | 0.045293 | 0.045293 | 0.0 | 0.03 Output | 4.72e-05 | 4.72e-05 | 4.72e-05 | 0.0 | 0.00 Modify | 0.38777 | 0.38777 | 0.38777 | 0.0 | 0.26 Other | | 0.04972 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139.00 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549136.0 ave 549136 max 549136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549136 Ave neighs/atom = 137.28400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.390282520853, Press = 0.00581978173838452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -11135.32 -11135.32 -11277.004 -11277.004 274.09609 274.09609 68521.574 68521.574 -269.00706 -269.00706 62000 -11141.045 -11141.045 -11279.578 -11279.578 268.00067 268.00067 68512.317 68512.317 -114.43321 -114.43321 Loop time of 158.948 on 1 procs for 1000 steps with 4000 atoms Performance: 0.544 ns/day, 44.152 hours/ns, 6.291 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.58 | 158.58 | 158.58 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085629 | 0.085629 | 0.085629 | 0.0 | 0.05 Output | 4.82e-05 | 4.82e-05 | 4.82e-05 | 0.0 | 0.00 Modify | 0.24714 | 0.24714 | 0.24714 | 0.0 | 0.16 Other | | 0.03918 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7243.00 ave 7243 max 7243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549142.0 ave 549142 max 549142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549142 Ave neighs/atom = 137.28550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.371948931768, Press = 0.0868543736962176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -11141.045 -11141.045 -11279.578 -11279.578 268.00067 268.00067 68512.317 68512.317 -114.43321 -114.43321 63000 -11137.627 -11137.627 -11276.324 -11276.324 268.31755 268.31755 68485.936 68485.936 228.26045 228.26045 Loop time of 151.589 on 1 procs for 1000 steps with 4000 atoms Performance: 0.570 ns/day, 42.108 hours/ns, 6.597 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.18 | 151.18 | 151.18 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12628 | 0.12628 | 0.12628 | 0.0 | 0.08 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.2634 | 0.2634 | 0.2634 | 0.0 | 0.17 Other | | 0.02171 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7298.00 ave 7298 max 7298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549192.0 ave 549192 max 549192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549192 Ave neighs/atom = 137.29800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.373800348812, Press = -0.27948094502518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -11137.627 -11137.627 -11276.324 -11276.324 268.31755 268.31755 68485.936 68485.936 228.26045 228.26045 64000 -11132.907 -11132.907 -11277.416 -11277.416 279.5631 279.5631 68520.343 68520.343 -143.58723 -143.58723 Loop time of 139.035 on 1 procs for 1000 steps with 4000 atoms Performance: 0.621 ns/day, 38.621 hours/ns, 7.192 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.75 | 138.75 | 138.75 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046021 | 0.046021 | 0.046021 | 0.0 | 0.03 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.20325 | 0.20325 | 0.20325 | 0.0 | 0.15 Other | | 0.03928 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7217.00 ave 7217 max 7217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549298.0 ave 549298 max 549298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549298 Ave neighs/atom = 137.32450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.394173342053, Press = -0.563140719230718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -11132.907 -11132.907 -11277.416 -11277.416 279.5631 279.5631 68520.343 68520.343 -143.58723 -143.58723 65000 -11138.854 -11138.854 -11278.477 -11278.477 270.11048 270.11048 68526.939 68526.939 -276.30965 -276.30965 Loop time of 145.374 on 1 procs for 1000 steps with 4000 atoms Performance: 0.594 ns/day, 40.382 hours/ns, 6.879 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.9 | 144.9 | 144.9 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064501 | 0.064501 | 0.064501 | 0.0 | 0.04 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.37316 | 0.37316 | 0.37316 | 0.0 | 0.26 Other | | 0.03313 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095.00 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548974.0 ave 548974 max 548974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548974 Ave neighs/atom = 137.24350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.420644396912, Press = -0.924710500430621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -11138.854 -11138.854 -11278.477 -11278.477 270.11048 270.11048 68526.939 68526.939 -276.30965 -276.30965 66000 -11137.039 -11137.039 -11277.192 -11277.192 271.1358 271.1358 68642.501 68642.501 -2069.6611 -2069.6611 Loop time of 149.462 on 1 procs for 1000 steps with 4000 atoms Performance: 0.578 ns/day, 41.517 hours/ns, 6.691 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.03 | 149.03 | 149.03 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10518 | 0.10518 | 0.10518 | 0.0 | 0.07 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.30321 | 0.30321 | 0.30321 | 0.0 | 0.20 Other | | 0.01934 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071.00 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549196.0 ave 549196 max 549196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549196 Ave neighs/atom = 137.29900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.417193148601, Press = -0.914559297042527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -11137.039 -11137.039 -11277.192 -11277.192 271.1358 271.1358 68642.501 68642.501 -2069.6611 -2069.6611 67000 -11136.717 -11136.717 -11280.648 -11280.648 278.44393 278.44393 68568.745 68568.745 -935.78866 -935.78866 Loop time of 145.111 on 1 procs for 1000 steps with 4000 atoms Performance: 0.595 ns/day, 40.309 hours/ns, 6.891 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.73 | 144.73 | 144.73 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1047 | 0.1047 | 0.1047 | 0.0 | 0.07 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.2422 | 0.2422 | 0.2422 | 0.0 | 0.17 Other | | 0.03885 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041.00 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548760.0 ave 548760 max 548760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548760 Ave neighs/atom = 137.19000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.421389763731, Press = -0.0890007356043573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -11136.717 -11136.717 -11280.648 -11280.648 278.44393 278.44393 68568.745 68568.745 -935.78866 -935.78866 68000 -11135.289 -11135.289 -11277.538 -11277.538 275.19019 275.19019 68501.166 68501.166 123.10985 123.10985 Loop time of 145.345 on 1 procs for 1000 steps with 4000 atoms Performance: 0.594 ns/day, 40.374 hours/ns, 6.880 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.94 | 144.94 | 144.94 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064763 | 0.064763 | 0.064763 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.32208 | 0.32208 | 0.32208 | 0.0 | 0.22 Other | | 0.01895 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186.00 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548998.0 ave 548998 max 548998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548998 Ave neighs/atom = 137.24950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.419959194299, Press = 0.335047649575613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -11135.289 -11135.289 -11277.538 -11277.538 275.19019 275.19019 68501.166 68501.166 123.10985 123.10985 69000 -11133.453 -11133.453 -11279.199 -11279.199 281.95661 281.95661 68466.462 68466.462 724.06682 724.06682 Loop time of 141.016 on 1 procs for 1000 steps with 4000 atoms Performance: 0.613 ns/day, 39.171 hours/ns, 7.091 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.67 | 140.67 | 140.67 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093714 | 0.093714 | 0.093714 | 0.0 | 0.07 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.23023 | 0.23023 | 0.23023 | 0.0 | 0.16 Other | | 0.01936 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7268.00 ave 7268 max 7268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549124.0 ave 549124 max 549124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549124 Ave neighs/atom = 137.28100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.416074362077, Press = -0.302664722677965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -11133.453 -11133.453 -11279.199 -11279.199 281.95661 281.95661 68466.462 68466.462 724.06682 724.06682 70000 -11134.41 -11134.41 -11277.107 -11277.107 276.05794 276.05794 68489.51 68489.51 348.50858 348.50858 Loop time of 151.516 on 1 procs for 1000 steps with 4000 atoms Performance: 0.570 ns/day, 42.088 hours/ns, 6.600 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.95 | 150.95 | 150.95 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084728 | 0.084728 | 0.084728 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.40318 | 0.40318 | 0.40318 | 0.0 | 0.27 Other | | 0.07914 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178.00 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549482.0 ave 549482 max 549482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549482 Ave neighs/atom = 137.37050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.392310041774, Press = 0.0674892492446891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -11134.41 -11134.41 -11277.107 -11277.107 276.05794 276.05794 68489.51 68489.51 348.50858 348.50858 71000 -11137.53 -11137.53 -11277.398 -11277.398 270.58568 270.58568 68449.714 68449.714 897.54212 897.54212 Loop time of 138.65 on 1 procs for 1000 steps with 4000 atoms Performance: 0.623 ns/day, 38.514 hours/ns, 7.212 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.32 | 138.32 | 138.32 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10512 | 0.10512 | 0.10512 | 0.0 | 0.08 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.20071 | 0.20071 | 0.20071 | 0.0 | 0.14 Other | | 0.01921 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164.00 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549164.0 ave 549164 max 549164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549164 Ave neighs/atom = 137.29100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.390045776727, Press = -0.303081665715794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -11137.53 -11137.53 -11277.398 -11277.398 270.58568 270.58568 68449.714 68449.714 897.54212 897.54212 72000 -11134.9 -11134.9 -11276.616 -11276.616 274.15844 274.15844 68425.323 68425.323 1176.3617 1176.3617 Loop time of 145.161 on 1 procs for 1000 steps with 4000 atoms Performance: 0.595 ns/day, 40.323 hours/ns, 6.889 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.81 | 144.81 | 144.81 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064245 | 0.064245 | 0.064245 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.27232 | 0.27232 | 0.27232 | 0.0 | 0.19 Other | | 0.01894 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066.00 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549262.0 ave 549262 max 549262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549262 Ave neighs/atom = 137.31550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.387919192646, Press = -0.810216042294416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -11134.9 -11134.9 -11276.616 -11276.616 274.15844 274.15844 68425.323 68425.323 1176.3617 1176.3617 73000 -11139.91 -11139.91 -11278.026 -11278.026 267.19569 267.19569 68541.65 68541.65 -472.49989 -472.49989 Loop time of 149.597 on 1 procs for 1000 steps with 4000 atoms Performance: 0.578 ns/day, 41.555 hours/ns, 6.685 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.14 | 149.14 | 149.14 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16762 | 0.16762 | 0.16762 | 0.0 | 0.11 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.24469 | 0.24469 | 0.24469 | 0.0 | 0.16 Other | | 0.0396 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108.00 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549448.0 ave 549448 max 549448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549448 Ave neighs/atom = 137.36200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.367221112704, Press = -0.536326991312861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -11139.91 -11139.91 -11278.026 -11278.026 267.19569 267.19569 68541.65 68541.65 -472.49989 -472.49989 74000 -11134.415 -11134.415 -11276.904 -11276.904 275.65437 275.65437 68560.808 68560.808 -671.83543 -671.83543 Loop time of 138.249 on 1 procs for 1000 steps with 4000 atoms Performance: 0.625 ns/day, 38.403 hours/ns, 7.233 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.86 | 137.86 | 137.86 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065216 | 0.065216 | 0.065216 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.28224 | 0.28224 | 0.28224 | 0.0 | 0.20 Other | | 0.04039 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7195.00 ave 7195 max 7195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549048.0 ave 549048 max 549048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549048 Ave neighs/atom = 137.26200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.358880655045, Press = -0.384320878713663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -11134.415 -11134.415 -11276.904 -11276.904 275.65437 275.65437 68560.808 68560.808 -671.83543 -671.83543 75000 -11134.08 -11134.08 -11277.813 -11277.813 278.0609 278.0609 68518.87 68518.87 -124.33805 -124.33805 Loop time of 127.953 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.542 hours/ns, 7.815 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.6 | 127.6 | 127.6 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045326 | 0.045326 | 0.045326 | 0.0 | 0.04 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.27217 | 0.27217 | 0.27217 | 0.0 | 0.21 Other | | 0.03897 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7240.00 ave 7240 max 7240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549006.0 ave 549006 max 549006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549006 Ave neighs/atom = 137.25150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 68509.5183713201 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0