# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.863645762205124*${_u_distance} variable latticeconst_converted equal 2.863645762205124*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86364576220512 Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636458 28.636458 28.636458) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23483.232719831 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.232719831/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.232719831/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.232719831/(1*1*${_u_distance}) variable V0_metal equal 23483.232719831/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23483.232719831*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23483.232719831 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8499.5042 -8499.5042 -8580.4194 -8580.4194 313.15 313.15 23483.233 23483.233 3680.3928 3680.3928 1000 -8414.4401 -8414.4401 -8492.3487 -8492.3487 301.51456 301.51456 23712.064 23712.064 2573.8774 2573.8774 Loop time of 81.8217 on 1 procs for 1000 steps with 2000 atoms Performance: 1.056 ns/day, 22.728 hours/ns, 12.222 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.7 | 81.7 | 81.7 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025549 | 0.025549 | 0.025549 | 0.0 | 0.03 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.084915 | 0.084915 | 0.084915 | 0.0 | 0.10 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8414.4401 -8414.4401 -8492.3487 -8492.3487 301.51456 301.51456 23712.064 23712.064 2573.8774 2573.8774 2000 -8415.1636 -8415.1636 -8495.3632 -8495.3632 310.38087 310.38087 23749.583 23749.583 -439.75885 -439.75885 Loop time of 94.0121 on 1 procs for 1000 steps with 2000 atoms Performance: 0.919 ns/day, 26.114 hours/ns, 10.637 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.884 | 93.884 | 93.884 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0261 | 0.0261 | 0.0261 | 0.0 | 0.03 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.090726 | 0.090726 | 0.090726 | 0.0 | 0.10 Other | | 0.01094 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224436.0 ave 224436 max 224436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224436 Ave neighs/atom = 112.21800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8415.1636 -8415.1636 -8495.3632 -8495.3632 310.38087 310.38087 23749.583 23749.583 -439.75885 -439.75885 3000 -8416.3763 -8416.3763 -8491.3621 -8491.3621 290.20271 290.20271 23757.11 23757.11 -577.00413 -577.00413 Loop time of 95.6317 on 1 procs for 1000 steps with 2000 atoms Performance: 0.903 ns/day, 26.564 hours/ns, 10.457 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.509 | 95.509 | 95.509 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025883 | 0.025883 | 0.025883 | 0.0 | 0.03 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.085291 | 0.085291 | 0.085291 | 0.0 | 0.09 Other | | 0.01115 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224276.0 ave 224276 max 224276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224276 Ave neighs/atom = 112.13800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8416.3763 -8416.3763 -8491.3621 -8491.3621 290.20271 290.20271 23757.11 23757.11 -577.00413 -577.00413 4000 -8414.0653 -8414.0653 -8496.858 -8496.858 320.41625 320.41625 23747.541 23747.541 -487.91009 -487.91009 Loop time of 99.4176 on 1 procs for 1000 steps with 2000 atoms Performance: 0.869 ns/day, 27.616 hours/ns, 10.059 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.232 | 99.232 | 99.232 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026029 | 0.026029 | 0.026029 | 0.0 | 0.03 Output | 5.04e-05 | 5.04e-05 | 5.04e-05 | 0.0 | 0.00 Modify | 0.1288 | 0.1288 | 0.1288 | 0.0 | 0.13 Other | | 0.03105 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224378.0 ave 224378 max 224378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224378 Ave neighs/atom = 112.18900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8414.0653 -8414.0653 -8496.858 -8496.858 320.41625 320.41625 23747.541 23747.541 -487.91009 -487.91009 5000 -8416.4043 -8416.4043 -8498.3687 -8498.3687 317.211 317.211 23724.253 23724.253 987.68571 987.68571 Loop time of 95.0057 on 1 procs for 1000 steps with 2000 atoms Performance: 0.909 ns/day, 26.390 hours/ns, 10.526 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.861 | 94.861 | 94.861 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046204 | 0.046204 | 0.046204 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.086972 | 0.086972 | 0.086972 | 0.0 | 0.09 Other | | 0.011 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224354.0 ave 224354 max 224354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224354 Ave neighs/atom = 112.17700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.941988082874, Press = 1154.12630741782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8416.4043 -8416.4043 -8498.3687 -8498.3687 317.211 317.211 23724.253 23724.253 987.68571 987.68571 6000 -8414.1957 -8414.1957 -8498.1848 -8498.1848 325.04654 325.04654 23689.025 23689.025 3654.9755 3654.9755 Loop time of 97.617 on 1 procs for 1000 steps with 2000 atoms Performance: 0.885 ns/day, 27.116 hours/ns, 10.244 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.482 | 97.482 | 97.482 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025794 | 0.025794 | 0.025794 | 0.0 | 0.03 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.098688 | 0.098688 | 0.098688 | 0.0 | 0.10 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224252.0 ave 224252 max 224252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224252 Ave neighs/atom = 112.12600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.9869687869, Press = 89.2115862192164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8414.1957 -8414.1957 -8498.1848 -8498.1848 325.04654 325.04654 23689.025 23689.025 3654.9755 3654.9755 7000 -8418.923 -8418.923 -8499.8807 -8499.8807 313.31475 313.31475 23714.96 23714.96 1315.1626 1315.1626 Loop time of 96.0185 on 1 procs for 1000 steps with 2000 atoms Performance: 0.900 ns/day, 26.672 hours/ns, 10.415 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.892 | 95.892 | 95.892 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026136 | 0.026136 | 0.026136 | 0.0 | 0.03 Output | 2.15e-05 | 2.15e-05 | 2.15e-05 | 0.0 | 0.00 Modify | 0.089373 | 0.089373 | 0.089373 | 0.0 | 0.09 Other | | 0.01099 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224268.0 ave 224268 max 224268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224268 Ave neighs/atom = 112.13400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.540146428711, Press = 13.2974293478779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8418.923 -8418.923 -8499.8807 -8499.8807 313.31475 313.31475 23714.96 23714.96 1315.1626 1315.1626 8000 -8414.7027 -8414.7027 -8495.8413 -8495.8413 314.01492 314.01492 23741.164 23741.164 97.677579 97.677579 Loop time of 96.4931 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.804 hours/ns, 10.363 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.366 | 96.366 | 96.366 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025943 | 0.025943 | 0.025943 | 0.0 | 0.03 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.090437 | 0.090437 | 0.090437 | 0.0 | 0.09 Other | | 0.01099 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224334.0 ave 224334 max 224334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224334 Ave neighs/atom = 112.16700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.266184905948, Press = 9.31072447665377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8414.7027 -8414.7027 -8495.8413 -8495.8413 314.01492 314.01492 23741.164 23741.164 97.677579 97.677579 9000 -8415.8967 -8415.8967 -8494.6538 -8494.6538 304.7979 304.7979 23750.184 23750.184 -378.28554 -378.28554 Loop time of 96.7168 on 1 procs for 1000 steps with 2000 atoms Performance: 0.893 ns/day, 26.866 hours/ns, 10.339 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.582 | 96.582 | 96.582 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025772 | 0.025772 | 0.025772 | 0.0 | 0.03 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.097746 | 0.097746 | 0.097746 | 0.0 | 0.10 Other | | 0.01121 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224282.0 ave 224282 max 224282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224282 Ave neighs/atom = 112.14100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.61551165415, Press = 8.53024019607849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8415.8967 -8415.8967 -8494.6538 -8494.6538 304.7979 304.7979 23750.184 23750.184 -378.28554 -378.28554 10000 -8412.6603 -8412.6603 -8494.3996 -8494.3996 316.33948 316.33948 23760.877 23760.877 -1059.6022 -1059.6022 Loop time of 94.0526 on 1 procs for 1000 steps with 2000 atoms Performance: 0.919 ns/day, 26.126 hours/ns, 10.632 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.926 | 93.926 | 93.926 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026026 | 0.026026 | 0.026026 | 0.0 | 0.03 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.089796 | 0.089796 | 0.089796 | 0.0 | 0.10 Other | | 0.01097 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224322.0 ave 224322 max 224322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224322 Ave neighs/atom = 112.16100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.550767862366, Press = 8.08364886030174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8412.6603 -8412.6603 -8494.3996 -8494.3996 316.33948 316.33948 23760.877 23760.877 -1059.6022 -1059.6022 11000 -8416.5699 -8416.5699 -8496.8713 -8496.8713 310.77472 310.77472 23760.432 23760.432 -1408.6617 -1408.6617 Loop time of 98.8387 on 1 procs for 1000 steps with 2000 atoms Performance: 0.874 ns/day, 27.455 hours/ns, 10.117 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.689 | 98.689 | 98.689 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026114 | 0.026114 | 0.026114 | 0.0 | 0.03 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.11258 | 0.11258 | 0.11258 | 0.0 | 0.11 Other | | 0.01103 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224324.0 ave 224324 max 224324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224324 Ave neighs/atom = 112.16200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.064924421427, Press = 6.083876352407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8416.5699 -8416.5699 -8496.8713 -8496.8713 310.77472 310.77472 23760.432 23760.432 -1408.6617 -1408.6617 12000 -8410.8687 -8410.8687 -8494.311 -8494.311 322.93053 322.93053 23773.018 23773.018 -1618.116 -1618.116 Loop time of 97.4282 on 1 procs for 1000 steps with 2000 atoms Performance: 0.887 ns/day, 27.063 hours/ns, 10.264 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.28 | 97.28 | 97.28 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026152 | 0.026152 | 0.026152 | 0.0 | 0.03 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.09079 | 0.09079 | 0.09079 | 0.0 | 0.09 Other | | 0.03103 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224230.0 ave 224230 max 224230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224230 Ave neighs/atom = 112.11500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.397179746088, Press = 10.7085779078059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8410.8687 -8410.8687 -8494.311 -8494.311 322.93053 322.93053 23773.018 23773.018 -1618.116 -1618.116 13000 -8416.1694 -8416.1694 -8495.9834 -8495.9834 308.88871 308.88871 23752.654 23752.654 -827.05799 -827.05799 Loop time of 95.9304 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.647 hours/ns, 10.424 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.793 | 95.793 | 95.793 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026266 | 0.026266 | 0.026266 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.10027 | 0.10027 | 0.10027 | 0.0 | 0.10 Other | | 0.01102 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224270.0 ave 224270 max 224270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224270 Ave neighs/atom = 112.13500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.747223940131, Press = 13.1439755357389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8416.1694 -8416.1694 -8495.9834 -8495.9834 308.88871 308.88871 23752.654 23752.654 -827.05799 -827.05799 14000 -8410.9505 -8410.9505 -8494.9985 -8494.9985 325.27457 325.27457 23730.066 23730.066 1122.3027 1122.3027 Loop time of 95.7953 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.610 hours/ns, 10.439 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.647 | 95.647 | 95.647 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025953 | 0.025953 | 0.025953 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.11191 | 0.11191 | 0.11191 | 0.0 | 0.12 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224298.0 ave 224298 max 224298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224298 Ave neighs/atom = 112.14900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.05085951251, Press = 14.970553353078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8410.9505 -8410.9505 -8494.9985 -8494.9985 325.27457 325.27457 23730.066 23730.066 1122.3027 1122.3027 15000 -8414.6005 -8414.6005 -8495.9491 -8495.9491 314.82721 314.82721 23702.042 23702.042 2866.6139 2866.6139 Loop time of 94.1146 on 1 procs for 1000 steps with 2000 atoms Performance: 0.918 ns/day, 26.143 hours/ns, 10.625 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.987 | 93.987 | 93.987 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026227 | 0.026227 | 0.026227 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.090565 | 0.090565 | 0.090565 | 0.0 | 0.10 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224296.0 ave 224296 max 224296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224296 Ave neighs/atom = 112.14800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.150985324038, Press = 9.65300103628254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8414.6005 -8414.6005 -8495.9491 -8495.9491 314.82721 314.82721 23702.042 23702.042 2866.6139 2866.6139 16000 -8415.2346 -8415.2346 -8495.4271 -8495.4271 310.35295 310.35295 23720.458 23720.458 1677.2231 1677.2231 Loop time of 95.3782 on 1 procs for 1000 steps with 2000 atoms Performance: 0.906 ns/day, 26.494 hours/ns, 10.485 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.252 | 95.252 | 95.252 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026179 | 0.026179 | 0.026179 | 0.0 | 0.03 Output | 2.63e-05 | 2.63e-05 | 2.63e-05 | 0.0 | 0.00 Modify | 0.089267 | 0.089267 | 0.089267 | 0.0 | 0.09 Other | | 0.01097 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224348.0 ave 224348 max 224348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224348 Ave neighs/atom = 112.17400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.197314088974, Press = 3.79037947973905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8415.2346 -8415.2346 -8495.4271 -8495.4271 310.35295 310.35295 23720.458 23720.458 1677.2231 1677.2231 17000 -8413.0403 -8413.0403 -8494.8902 -8494.8902 316.76759 316.76759 23737.988 23737.988 668.20706 668.20706 Loop time of 95.7409 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.595 hours/ns, 10.445 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.596 | 95.596 | 95.596 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025781 | 0.025781 | 0.025781 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.10879 | 0.10879 | 0.10879 | 0.0 | 0.11 Other | | 0.01076 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224306.0 ave 224306 max 224306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224306 Ave neighs/atom = 112.15300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.187793642004, Press = 2.86248918916781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8413.0403 -8413.0403 -8494.8902 -8494.8902 316.76759 316.76759 23737.988 23737.988 668.20706 668.20706 18000 -8414.6649 -8414.6649 -8495.7565 -8495.7565 313.83305 313.83305 23741.716 23741.716 134.31529 134.31529 Loop time of 97.3397 on 1 procs for 1000 steps with 2000 atoms Performance: 0.888 ns/day, 27.039 hours/ns, 10.273 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.163 | 97.163 | 97.163 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035823 | 0.035823 | 0.035823 | 0.0 | 0.04 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.1303 | 0.1303 | 0.1303 | 0.0 | 0.13 Other | | 0.01097 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224340.0 ave 224340 max 224340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224340 Ave neighs/atom = 112.17000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.062965281363, Press = 2.40734023666335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8414.6649 -8414.6649 -8495.7565 -8495.7565 313.83305 313.83305 23741.716 23741.716 134.31529 134.31529 19000 -8411.9766 -8411.9766 -8492.4813 -8492.4813 311.56134 311.56134 23747.963 23747.963 259.69256 259.69256 Loop time of 93.7161 on 1 procs for 1000 steps with 2000 atoms Performance: 0.922 ns/day, 26.032 hours/ns, 10.671 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.526 | 93.526 | 93.526 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045758 | 0.045758 | 0.045758 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.13203 | 0.13203 | 0.13203 | 0.0 | 0.14 Other | | 0.01233 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224302.0 ave 224302 max 224302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224302 Ave neighs/atom = 112.15100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.997384502188, Press = 0.249241148869583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8411.9766 -8411.9766 -8492.4813 -8492.4813 311.56134 311.56134 23747.963 23747.963 259.69256 259.69256 20000 -8414.459 -8414.459 -8496.7897 -8496.7897 318.62842 318.62842 23763.886 23763.886 -1724.6498 -1724.6498 Loop time of 97.9199 on 1 procs for 1000 steps with 2000 atoms Performance: 0.882 ns/day, 27.200 hours/ns, 10.212 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.774 | 97.774 | 97.774 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045594 | 0.045594 | 0.045594 | 0.0 | 0.05 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.089294 | 0.089294 | 0.089294 | 0.0 | 0.09 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224320.0 ave 224320 max 224320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224320 Ave neighs/atom = 112.16000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.193326119291, Press = -1.97132864581273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8414.459 -8414.459 -8496.7897 -8496.7897 318.62842 318.62842 23763.886 23763.886 -1724.6498 -1724.6498 21000 -8412.8859 -8412.8859 -8494.0916 -8494.0916 314.27453 314.27453 23783.721 23783.721 -2619.4966 -2619.4966 Loop time of 97.2263 on 1 procs for 1000 steps with 2000 atoms Performance: 0.889 ns/day, 27.007 hours/ns, 10.285 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.059 | 97.059 | 97.059 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025975 | 0.025975 | 0.025975 | 0.0 | 0.03 Output | 5.82e-05 | 5.82e-05 | 5.82e-05 | 0.0 | 0.00 Modify | 0.13067 | 0.13067 | 0.13067 | 0.0 | 0.13 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224312.0 ave 224312 max 224312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224312 Ave neighs/atom = 112.15600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.206951873541, Press = 0.507568638945776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8412.8859 -8412.8859 -8494.0916 -8494.0916 314.27453 314.27453 23783.721 23783.721 -2619.4966 -2619.4966 22000 -8417.0488 -8417.0488 -8496.0129 -8496.0129 305.59926 305.59926 23765.774 23765.774 -1743.0931 -1743.0931 Loop time of 95.1899 on 1 procs for 1000 steps with 2000 atoms Performance: 0.908 ns/day, 26.442 hours/ns, 10.505 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.02 | 95.02 | 95.02 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025944 | 0.025944 | 0.025944 | 0.0 | 0.03 Output | 2.63e-05 | 2.63e-05 | 2.63e-05 | 0.0 | 0.00 Modify | 0.11235 | 0.11235 | 0.11235 | 0.0 | 0.12 Other | | 0.03106 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224330.0 ave 224330 max 224330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224330 Ave neighs/atom = 112.16500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.376892572054, Press = 3.56834322995606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8417.0488 -8417.0488 -8496.0129 -8496.0129 305.59926 305.59926 23765.774 23765.774 -1743.0931 -1743.0931 23000 -8413.3973 -8413.3973 -8496.6121 -8496.6121 322.04993 322.04993 23760.847 23760.847 -1354.5987 -1354.5987 Loop time of 95.36 on 1 procs for 1000 steps with 2000 atoms Performance: 0.906 ns/day, 26.489 hours/ns, 10.487 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.175 | 95.175 | 95.175 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025855 | 0.025855 | 0.025855 | 0.0 | 0.03 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.14789 | 0.14789 | 0.14789 | 0.0 | 0.16 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224262.0 ave 224262 max 224262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224262 Ave neighs/atom = 112.13100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.365986000273, Press = 4.19459340598161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8413.3973 -8413.3973 -8496.6121 -8496.6121 322.04993 322.04993 23760.847 23760.847 -1354.5987 -1354.5987 24000 -8419.7937 -8419.7937 -8498.2645 -8498.2645 303.69028 303.69028 23733.949 23733.949 127.70935 127.70935 Loop time of 95.0477 on 1 procs for 1000 steps with 2000 atoms Performance: 0.909 ns/day, 26.402 hours/ns, 10.521 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.867 | 94.867 | 94.867 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025751 | 0.025751 | 0.025751 | 0.0 | 0.03 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.14395 | 0.14395 | 0.14395 | 0.0 | 0.15 Other | | 0.01085 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224238.0 ave 224238 max 224238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224238 Ave neighs/atom = 112.11900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.255859580132, Press = 3.24126383793173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8419.7937 -8419.7937 -8498.2645 -8498.2645 303.69028 303.69028 23733.949 23733.949 127.70935 127.70935 25000 -8414.6032 -8414.6032 -8496.0865 -8496.0865 315.34873 315.34873 23745.578 23745.578 -118.08423 -118.08423 Loop time of 97.8587 on 1 procs for 1000 steps with 2000 atoms Performance: 0.883 ns/day, 27.183 hours/ns, 10.219 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.691 | 97.691 | 97.691 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026202 | 0.026202 | 0.026202 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.11093 | 0.11093 | 0.11093 | 0.0 | 0.11 Other | | 0.03099 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224242.0 ave 224242 max 224242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224242 Ave neighs/atom = 112.12100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.180854349575, Press = 3.07694248205035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8414.6032 -8414.6032 -8496.0865 -8496.0865 315.34873 315.34873 23745.578 23745.578 -118.08423 -118.08423 26000 -8410.8045 -8410.8045 -8492.8026 -8492.8026 317.3413 317.3413 23746.231 23746.231 416.77829 416.77829 Loop time of 97.783 on 1 procs for 1000 steps with 2000 atoms Performance: 0.884 ns/day, 27.162 hours/ns, 10.227 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.656 | 97.656 | 97.656 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025901 | 0.025901 | 0.025901 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.089937 | 0.089937 | 0.089937 | 0.0 | 0.09 Other | | 0.01109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224292.0 ave 224292 max 224292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224292 Ave neighs/atom = 112.14600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.137725442871, Press = 2.88700532518213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8410.8045 -8410.8045 -8492.8026 -8492.8026 317.3413 317.3413 23746.231 23746.231 416.77829 416.77829 27000 -8416.0775 -8416.0775 -8496.9175 -8496.9175 312.85905 312.85905 23710.673 23710.673 2171.934 2171.934 Loop time of 101.548 on 1 procs for 1000 steps with 2000 atoms Performance: 0.851 ns/day, 28.208 hours/ns, 9.848 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.36 | 101.36 | 101.36 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050745 | 0.050745 | 0.050745 | 0.0 | 0.05 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.12545 | 0.12545 | 0.12545 | 0.0 | 0.12 Other | | 0.0116 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224292.0 ave 224292 max 224292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224292 Ave neighs/atom = 112.14600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229656152176, Press = 3.22657829401161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8416.0775 -8416.0775 -8496.9175 -8496.9175 312.85905 312.85905 23710.673 23710.673 2171.934 2171.934 28000 -8408.3534 -8408.3534 -8492.5919 -8492.5919 326.01171 326.01171 23701.038 23701.038 3818.6818 3818.6818 Loop time of 100.954 on 1 procs for 1000 steps with 2000 atoms Performance: 0.856 ns/day, 28.043 hours/ns, 9.905 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.82 | 100.82 | 100.82 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027025 | 0.027025 | 0.027025 | 0.0 | 0.03 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.096506 | 0.096506 | 0.096506 | 0.0 | 0.10 Other | | 0.01343 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224284.0 ave 224284 max 224284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224284 Ave neighs/atom = 112.14200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.30842254177, Press = 0.671934556721282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8408.3534 -8408.3534 -8492.5919 -8492.5919 326.01171 326.01171 23701.038 23701.038 3818.6818 3818.6818 29000 -8416.3761 -8416.3761 -8496.7148 -8496.7148 310.9192 310.9192 23721.685 23721.685 1348.4997 1348.4997 Loop time of 101.155 on 1 procs for 1000 steps with 2000 atoms Performance: 0.854 ns/day, 28.099 hours/ns, 9.886 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.02 | 101.02 | 101.02 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027008 | 0.027008 | 0.027008 | 0.0 | 0.03 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.09466 | 0.09466 | 0.09466 | 0.0 | 0.09 Other | | 0.01166 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224380.0 ave 224380 max 224380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224380 Ave neighs/atom = 112.19000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.392724819051, Press = -0.565940154012991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8416.3761 -8416.3761 -8496.7148 -8496.7148 310.9192 310.9192 23721.685 23721.685 1348.4997 1348.4997 30000 -8412.0319 -8412.0319 -8492.9351 -8492.9351 313.10381 313.10381 23751.529 23751.529 -74.921659 -74.921659 Loop time of 99.5061 on 1 procs for 1000 steps with 2000 atoms Performance: 0.868 ns/day, 27.641 hours/ns, 10.050 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.292 | 99.292 | 99.292 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057169 | 0.057169 | 0.057169 | 0.0 | 0.06 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.1331 | 0.1331 | 0.1331 | 0.0 | 0.13 Other | | 0.02386 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224312.0 ave 224312 max 224312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224312 Ave neighs/atom = 112.15600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.417664379581, Press = 0.00596988302045356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8412.0319 -8412.0319 -8492.9351 -8492.9351 313.10381 313.10381 23751.529 23751.529 -74.921659 -74.921659 31000 -8417.3856 -8417.3856 -8497.0176 -8497.0176 308.1841 308.1841 23757.68 23757.68 -1191.9239 -1191.9239 Loop time of 99.3361 on 1 procs for 1000 steps with 2000 atoms Performance: 0.870 ns/day, 27.593 hours/ns, 10.067 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.141 | 99.141 | 99.141 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049566 | 0.049566 | 0.049566 | 0.0 | 0.05 Output | 3.89e-05 | 3.89e-05 | 3.89e-05 | 0.0 | 0.00 Modify | 0.1334 | 0.1334 | 0.1334 | 0.0 | 0.13 Other | | 0.01198 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224298.0 ave 224298 max 224298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224298 Ave neighs/atom = 112.14900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.426188291744, Press = 1.09701475683889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8417.3856 -8417.3856 -8497.0176 -8497.0176 308.1841 308.1841 23757.68 23757.68 -1191.9239 -1191.9239 32000 -8412.6553 -8412.6553 -8496.6726 -8496.6726 325.15541 325.15541 23771.075 23771.075 -1965.5212 -1965.5212 Loop time of 101.66 on 1 procs for 1000 steps with 2000 atoms Performance: 0.850 ns/day, 28.239 hours/ns, 9.837 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.46 | 101.46 | 101.46 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051852 | 0.051852 | 0.051852 | 0.0 | 0.05 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.13348 | 0.13348 | 0.13348 | 0.0 | 0.13 Other | | 0.01176 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224218.0 ave 224218 max 224218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224218 Ave neighs/atom = 112.10900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.438710989996, Press = 1.73690561212474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8412.6553 -8412.6553 -8496.6726 -8496.6726 325.15541 325.15541 23771.075 23771.075 -1965.5212 -1965.5212 33000 -8417.1451 -8417.1451 -8498.1519 -8498.1519 313.50471 313.50471 23778.573 23778.573 -2959.4651 -2959.4651 Loop time of 100.715 on 1 procs for 1000 steps with 2000 atoms Performance: 0.858 ns/day, 27.976 hours/ns, 9.929 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.54 | 100.54 | 100.54 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02716 | 0.02716 | 0.02716 | 0.0 | 0.03 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.13377 | 0.13377 | 0.13377 | 0.0 | 0.13 Other | | 0.0117 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224246.0 ave 224246 max 224246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224246 Ave neighs/atom = 112.12300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.472507417889, Press = 4.92451228621861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8417.1451 -8417.1451 -8498.1519 -8498.1519 313.50471 313.50471 23778.573 23778.573 -2959.4651 -2959.4651 34000 -8412.2019 -8412.2019 -8493.5864 -8493.5864 314.96627 314.96627 23742.388 23742.388 448.95411 448.95411 Loop time of 97.2029 on 1 procs for 1000 steps with 2000 atoms Performance: 0.889 ns/day, 27.001 hours/ns, 10.288 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.05 | 97.05 | 97.05 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026991 | 0.026991 | 0.026991 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.11438 | 0.11438 | 0.11438 | 0.0 | 0.12 Other | | 0.01156 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224254.0 ave 224254 max 224254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224254 Ave neighs/atom = 112.12700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.511520813663, Press = 4.27226276369091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8412.2019 -8412.2019 -8493.5864 -8493.5864 314.96627 314.96627 23742.388 23742.388 448.95411 448.95411 35000 -8416.8994 -8416.8994 -8497.4747 -8497.4747 311.83444 311.83444 23719.708 23719.708 1280.9707 1280.9707 Loop time of 98.6415 on 1 procs for 1000 steps with 2000 atoms Performance: 0.876 ns/day, 27.400 hours/ns, 10.138 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.489 | 98.489 | 98.489 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027218 | 0.027218 | 0.027218 | 0.0 | 0.03 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.1137 | 0.1137 | 0.1137 | 0.0 | 0.12 Other | | 0.01198 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224326.0 ave 224326 max 224326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224326 Ave neighs/atom = 112.16300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.567101414127, Press = 2.92554762179278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8416.8994 -8416.8994 -8497.4747 -8497.4747 311.83444 311.83444 23719.708 23719.708 1280.9707 1280.9707 36000 -8411.0952 -8411.0952 -8492.0215 -8492.0215 313.19338 313.19338 23723.681 23723.681 2201.9903 2201.9903 Loop time of 99.3529 on 1 procs for 1000 steps with 2000 atoms Performance: 0.870 ns/day, 27.598 hours/ns, 10.065 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.199 | 99.199 | 99.199 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027467 | 0.027467 | 0.027467 | 0.0 | 0.03 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.1147 | 0.1147 | 0.1147 | 0.0 | 0.12 Other | | 0.01149 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224310.0 ave 224310 max 224310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224310 Ave neighs/atom = 112.15500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.612724680936, Press = 1.68375441433333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8411.0952 -8411.0952 -8492.0215 -8492.0215 313.19338 313.19338 23723.681 23723.681 2201.9903 2201.9903 37000 -8414.6175 -8414.6175 -8496.3019 -8496.3019 316.12708 316.12708 23727.682 23727.682 1124.121 1124.121 Loop time of 100.263 on 1 procs for 1000 steps with 2000 atoms Performance: 0.862 ns/day, 27.851 hours/ns, 9.974 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.04 | 100.04 | 100.04 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027262 | 0.027262 | 0.027262 | 0.0 | 0.03 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.18702 | 0.18702 | 0.18702 | 0.0 | 0.19 Other | | 0.0117 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224424.0 ave 224424 max 224424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224424 Ave neighs/atom = 112.21200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.631038176739, Press = 1.08771914487174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8414.6175 -8414.6175 -8496.3019 -8496.3019 316.12708 316.12708 23727.682 23727.682 1124.121 1124.121 38000 -8415.8272 -8415.8272 -8497.0144 -8497.0144 314.20281 314.20281 23734.998 23734.998 405.79268 405.79268 Loop time of 98.6168 on 1 procs for 1000 steps with 2000 atoms Performance: 0.876 ns/day, 27.394 hours/ns, 10.140 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.485 | 98.485 | 98.485 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027415 | 0.027415 | 0.027415 | 0.0 | 0.03 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.093252 | 0.093252 | 0.093252 | 0.0 | 0.09 Other | | 0.01152 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224296.0 ave 224296 max 224296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224296 Ave neighs/atom = 112.14800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.645646359554, Press = 0.528392896903695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8415.8272 -8415.8272 -8497.0144 -8497.0144 314.20281 314.20281 23734.998 23734.998 405.79268 405.79268 39000 -8411.6007 -8411.6007 -8492.7518 -8492.7518 314.0634 314.0634 23749.54 23749.54 188.53084 188.53084 Loop time of 99.147 on 1 procs for 1000 steps with 2000 atoms Performance: 0.871 ns/day, 27.541 hours/ns, 10.086 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.976 | 98.976 | 98.976 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047867 | 0.047867 | 0.047867 | 0.0 | 0.05 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.11094 | 0.11094 | 0.11094 | 0.0 | 0.11 Other | | 0.0123 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224280.0 ave 224280 max 224280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224280 Ave neighs/atom = 112.14000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.697763397685, Press = 0.631928366661859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8411.6007 -8411.6007 -8492.7518 -8492.7518 314.0634 314.0634 23749.54 23749.54 188.53084 188.53084 40000 -8416.1033 -8416.1033 -8496.998 -8496.998 313.07081 313.07081 23743.32 23743.32 -135.33429 -135.33429 Loop time of 98.9844 on 1 procs for 1000 steps with 2000 atoms Performance: 0.873 ns/day, 27.496 hours/ns, 10.103 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.792 | 98.792 | 98.792 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026631 | 0.026631 | 0.026631 | 0.0 | 0.03 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.1544 | 0.1544 | 0.1544 | 0.0 | 0.16 Other | | 0.01148 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224312.0 ave 224312 max 224312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224312 Ave neighs/atom = 112.15600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.7172393741, Press = 0.460669665240781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8416.1033 -8416.1033 -8496.998 -8496.998 313.07081 313.07081 23743.32 23743.32 -135.33429 -135.33429 41000 -8411.6514 -8411.6514 -8493.6017 -8493.6017 317.1562 317.1562 23766.56 23766.56 -1115.019 -1115.019 Loop time of 98.4075 on 1 procs for 1000 steps with 2000 atoms Performance: 0.878 ns/day, 27.335 hours/ns, 10.162 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.21 | 98.21 | 98.21 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026735 | 0.026735 | 0.026735 | 0.0 | 0.03 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.15921 | 0.15921 | 0.15921 | 0.0 | 0.16 Other | | 0.01174 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224298.0 ave 224298 max 224298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224298 Ave neighs/atom = 112.14900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.776979592864, Press = 0.153593211829024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8411.6514 -8411.6514 -8493.6017 -8493.6017 317.1562 317.1562 23766.56 23766.56 -1115.019 -1115.019 42000 -8415.901 -8415.901 -8495.6153 -8495.6153 308.50278 308.50278 23788.062 23788.062 -2945.2631 -2945.2631 Loop time of 99.5799 on 1 procs for 1000 steps with 2000 atoms Performance: 0.868 ns/day, 27.661 hours/ns, 10.042 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.425 | 99.425 | 99.425 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027207 | 0.027207 | 0.027207 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.095905 | 0.095905 | 0.095905 | 0.0 | 0.10 Other | | 0.03168 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224274.0 ave 224274 max 224274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224274 Ave neighs/atom = 112.13700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.775997758126, Press = 1.02616000386036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8415.901 -8415.901 -8495.6153 -8495.6153 308.50278 308.50278 23788.062 23788.062 -2945.2631 -2945.2631 43000 -8414.4263 -8414.4263 -8493.7249 -8493.7249 306.89381 306.89381 23783.091 23783.091 -2511.6334 -2511.6334 Loop time of 93.9527 on 1 procs for 1000 steps with 2000 atoms Performance: 0.920 ns/day, 26.098 hours/ns, 10.644 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.8 | 93.8 | 93.8 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026784 | 0.026784 | 0.026784 | 0.0 | 0.03 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.11447 | 0.11447 | 0.11447 | 0.0 | 0.12 Other | | 0.0117 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224236.0 ave 224236 max 224236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224236 Ave neighs/atom = 112.11800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.8048599841, Press = 2.29057239444882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8414.4263 -8414.4263 -8493.7249 -8493.7249 306.89381 306.89381 23783.091 23783.091 -2511.6334 -2511.6334 44000 -8413.7233 -8413.7233 -8495.4042 -8495.4042 316.11349 316.11349 23752.337 23752.337 -501.03118 -501.03118 Loop time of 94.2022 on 1 procs for 1000 steps with 2000 atoms Performance: 0.917 ns/day, 26.167 hours/ns, 10.615 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.035 | 94.035 | 94.035 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028201 | 0.028201 | 0.028201 | 0.0 | 0.03 Output | 6.19e-05 | 6.19e-05 | 6.19e-05 | 0.0 | 0.00 Modify | 0.12762 | 0.12762 | 0.12762 | 0.0 | 0.14 Other | | 0.01169 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224252.0 ave 224252 max 224252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224252 Ave neighs/atom = 112.12600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.760125048516, Press = 2.35540016268611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8413.7233 -8413.7233 -8495.4042 -8495.4042 316.11349 316.11349 23752.337 23752.337 -501.03118 -501.03118 45000 -8415.3104 -8415.3104 -8497.0812 -8497.0812 316.46152 316.46152 23738.412 23738.412 159.5819 159.5819 Loop time of 89.4244 on 1 procs for 1000 steps with 2000 atoms Performance: 0.966 ns/day, 24.840 hours/ns, 11.183 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.297 | 89.297 | 89.297 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025928 | 0.025928 | 0.025928 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.090578 | 0.090578 | 0.090578 | 0.0 | 0.10 Other | | 0.01118 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224298.0 ave 224298 max 224298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224298 Ave neighs/atom = 112.14900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.747710829533, Press = 1.74317992957066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8415.3104 -8415.3104 -8497.0812 -8497.0812 316.46152 316.46152 23738.412 23738.412 159.5819 159.5819 46000 -8412.6626 -8412.6626 -8494.2904 -8494.2904 315.90821 315.90821 23737.532 23737.532 689.30155 689.30155 Loop time of 90.5465 on 1 procs for 1000 steps with 2000 atoms Performance: 0.954 ns/day, 25.152 hours/ns, 11.044 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.366 | 90.366 | 90.366 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057742 | 0.057742 | 0.057742 | 0.0 | 0.06 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.11228 | 0.11228 | 0.11228 | 0.0 | 0.12 Other | | 0.01094 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224276.0 ave 224276 max 224276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224276 Ave neighs/atom = 112.13800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.725691709509, Press = 1.45270588987857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8412.6626 -8412.6626 -8494.2904 -8494.2904 315.90821 315.90821 23737.532 23737.532 689.30155 689.30155 47000 -8416.2166 -8416.2166 -8495.9643 -8495.9643 308.63185 308.63185 23731.881 23731.881 768.52348 768.52348 Loop time of 87.7695 on 1 procs for 1000 steps with 2000 atoms Performance: 0.984 ns/day, 24.380 hours/ns, 11.393 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.642 | 87.642 | 87.642 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025825 | 0.025825 | 0.025825 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.090786 | 0.090786 | 0.090786 | 0.0 | 0.10 Other | | 0.01094 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224320.0 ave 224320 max 224320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224320 Ave neighs/atom = 112.16000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.733725494152, Press = 1.23626152588793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8416.2166 -8416.2166 -8495.9643 -8495.9643 308.63185 308.63185 23731.881 23731.881 768.52348 768.52348 48000 -8415.7111 -8415.7111 -8496.2918 -8496.2918 311.85544 311.85544 23729.575 23729.575 944.93141 944.93141 Loop time of 89.0115 on 1 procs for 1000 steps with 2000 atoms Performance: 0.971 ns/day, 24.725 hours/ns, 11.234 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.864 | 88.864 | 88.864 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026063 | 0.026063 | 0.026063 | 0.0 | 0.03 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.11095 | 0.11095 | 0.11095 | 0.0 | 0.12 Other | | 0.01095 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224326.0 ave 224326 max 224326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224326 Ave neighs/atom = 112.16300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.647314205863, Press = 0.725133702125402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8415.7111 -8415.7111 -8496.2918 -8496.2918 311.85544 311.85544 23729.575 23729.575 944.93141 944.93141 49000 -8417.147 -8417.147 -8496.8594 -8496.8594 308.49527 308.49527 23736.374 23736.374 294.53614 294.53614 Loop time of 88.4339 on 1 procs for 1000 steps with 2000 atoms Performance: 0.977 ns/day, 24.565 hours/ns, 11.308 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.307 | 88.307 | 88.307 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025614 | 0.025614 | 0.025614 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.089573 | 0.089573 | 0.089573 | 0.0 | 0.10 Other | | 0.01141 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224338.0 ave 224338 max 224338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224338 Ave neighs/atom = 112.16900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.611059662038, Press = 0.11826595445254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8417.147 -8417.147 -8496.8594 -8496.8594 308.49527 308.49527 23736.374 23736.374 294.53614 294.53614 50000 -8413.9959 -8413.9959 -8495.519 -8495.519 315.50303 315.50303 23755.863 23755.863 -872.9858 -872.9858 Loop time of 88.7782 on 1 procs for 1000 steps with 2000 atoms Performance: 0.973 ns/day, 24.661 hours/ns, 11.264 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.578 | 88.578 | 88.578 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046295 | 0.046295 | 0.046295 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.14345 | 0.14345 | 0.14345 | 0.0 | 0.16 Other | | 0.01092 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224268.0 ave 224268 max 224268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224268 Ave neighs/atom = 112.13400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.537253691586, Press = -0.0140581537036577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8413.9959 -8413.9959 -8495.519 -8495.519 315.50303 315.50303 23755.863 23755.863 -872.9858 -872.9858 51000 -8416.8124 -8416.8124 -8497.8525 -8497.8525 313.63342 313.63342 23763.786 23763.786 -1885.6245 -1885.6245 Loop time of 88.7758 on 1 procs for 1000 steps with 2000 atoms Performance: 0.973 ns/day, 24.660 hours/ns, 11.264 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.618 | 88.618 | 88.618 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045801 | 0.045801 | 0.045801 | 0.0 | 0.05 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.10101 | 0.10101 | 0.10101 | 0.0 | 0.11 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224334.0 ave 224334 max 224334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224334 Ave neighs/atom = 112.16700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.515911874752, Press = 0.129984807689955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8416.8124 -8416.8124 -8497.8525 -8497.8525 313.63342 313.63342 23763.786 23763.786 -1885.6245 -1885.6245 52000 -8415.085 -8415.085 -8495.3134 -8495.3134 310.49228 310.49228 23775.265 23775.265 -2144.2142 -2144.2142 Loop time of 88.7864 on 1 procs for 1000 steps with 2000 atoms Performance: 0.973 ns/day, 24.663 hours/ns, 11.263 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.618 | 88.618 | 88.618 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026323 | 0.026323 | 0.026323 | 0.0 | 0.03 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.11106 | 0.11106 | 0.11106 | 0.0 | 0.13 Other | | 0.03107 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224292.0 ave 224292 max 224292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224292 Ave neighs/atom = 112.14600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.559192127221, Press = 0.345523024944406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8415.085 -8415.085 -8495.3134 -8495.3134 310.49228 310.49228 23775.265 23775.265 -2144.2142 -2144.2142 53000 -8416.0803 -8416.0803 -8496.8993 -8496.8993 312.77787 312.77787 23781.497 23781.497 -2705.1945 -2705.1945 Loop time of 87.0814 on 1 procs for 1000 steps with 2000 atoms Performance: 0.992 ns/day, 24.189 hours/ns, 11.484 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.955 | 86.955 | 86.955 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025767 | 0.025767 | 0.025767 | 0.0 | 0.03 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.089672 | 0.089672 | 0.089672 | 0.0 | 0.10 Other | | 0.01098 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224252.0 ave 224252 max 224252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224252 Ave neighs/atom = 112.12600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.589682828473, Press = 1.04986112586374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8416.0803 -8416.0803 -8496.8993 -8496.8993 312.77787 312.77787 23781.497 23781.497 -2705.1945 -2705.1945 54000 -8414.1222 -8414.1222 -8496.3043 -8496.3043 318.05319 318.05319 23773.574 23773.574 -2063.7775 -2063.7775 Loop time of 87.7877 on 1 procs for 1000 steps with 2000 atoms Performance: 0.984 ns/day, 24.385 hours/ns, 11.391 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.661 | 87.661 | 87.661 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025954 | 0.025954 | 0.025954 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.090273 | 0.090273 | 0.090273 | 0.0 | 0.10 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224184.0 ave 224184 max 224184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224184 Ave neighs/atom = 112.09200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.637833254686, Press = 1.69402788144551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8414.1222 -8414.1222 -8496.3043 -8496.3043 318.05319 318.05319 23773.574 23773.574 -2063.7775 -2063.7775 55000 -8414.8502 -8414.8502 -8496.2482 -8496.2482 315.01843 315.01843 23750.822 23750.822 -449.85764 -449.85764 Loop time of 84.4548 on 1 procs for 1000 steps with 2000 atoms Performance: 1.023 ns/day, 23.460 hours/ns, 11.841 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.307 | 84.307 | 84.307 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02719 | 0.02719 | 0.02719 | 0.0 | 0.03 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.10924 | 0.10924 | 0.10924 | 0.0 | 0.13 Other | | 0.01095 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224242.0 ave 224242 max 224242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224242 Ave neighs/atom = 112.12100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.653645089307, Press = 2.22926393515468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8414.8502 -8414.8502 -8496.2482 -8496.2482 315.01843 315.01843 23750.822 23750.822 -449.85764 -449.85764 56000 -8419.9248 -8419.9248 -8497.7795 -8497.7795 301.30579 301.30579 23718.48 23718.48 1451.8894 1451.8894 Loop time of 85.9372 on 1 procs for 1000 steps with 2000 atoms Performance: 1.005 ns/day, 23.871 hours/ns, 11.636 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.797 | 85.797 | 85.797 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025752 | 0.025752 | 0.025752 | 0.0 | 0.03 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.1039 | 0.1039 | 0.1039 | 0.0 | 0.12 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224308.0 ave 224308 max 224308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224308 Ave neighs/atom = 112.15400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.646832530373, Press = 2.07045602047324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8419.9248 -8419.9248 -8497.7795 -8497.7795 301.30579 301.30579 23718.48 23718.48 1451.8894 1451.8894 57000 -8414.5519 -8414.5519 -8496.1336 -8496.1336 315.72954 315.72954 23729.192 23729.192 1182.2192 1182.2192 Loop time of 89.1131 on 1 procs for 1000 steps with 2000 atoms Performance: 0.970 ns/day, 24.754 hours/ns, 11.222 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.945 | 88.945 | 88.945 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02615 | 0.02615 | 0.02615 | 0.0 | 0.03 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.11085 | 0.11085 | 0.11085 | 0.0 | 0.12 Other | | 0.03095 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224278.0 ave 224278 max 224278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224278 Ave neighs/atom = 112.13900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.60794833665, Press = 0.97683710598783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8414.5519 -8414.5519 -8496.1336 -8496.1336 315.72954 315.72954 23729.192 23729.192 1182.2192 1182.2192 58000 -8416.3948 -8416.3948 -8494.9738 -8494.9738 304.10886 304.10886 23727.224 23727.224 1316.9795 1316.9795 Loop time of 83.2829 on 1 procs for 1000 steps with 2000 atoms Performance: 1.037 ns/day, 23.134 hours/ns, 12.007 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.11 | 83.11 | 83.11 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04592 | 0.04592 | 0.04592 | 0.0 | 0.06 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.11576 | 0.11576 | 0.11576 | 0.0 | 0.14 Other | | 0.01101 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224276.0 ave 224276 max 224276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224276 Ave neighs/atom = 112.13800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.604278030915, Press = 0.70595511367504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8416.3948 -8416.3948 -8494.9738 -8494.9738 304.10886 304.10886 23727.224 23727.224 1316.9795 1316.9795 59000 -8411.3067 -8411.3067 -8496.1263 -8496.1263 328.26083 328.26083 23739.245 23739.245 563.07875 563.07875 Loop time of 82.1767 on 1 procs for 1000 steps with 2000 atoms Performance: 1.051 ns/day, 22.827 hours/ns, 12.169 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.049 | 82.049 | 82.049 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025909 | 0.025909 | 0.025909 | 0.0 | 0.03 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.090373 | 0.090373 | 0.090373 | 0.0 | 0.11 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224268.0 ave 224268 max 224268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224268 Ave neighs/atom = 112.13400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.643056026995, Press = 0.34694922249736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8411.3067 -8411.3067 -8496.1263 -8496.1263 328.26083 328.26083 23739.245 23739.245 563.07875 563.07875 60000 -8417.8755 -8417.8755 -8498.0022 -8498.0022 310.09866 310.09866 23730.691 23730.691 527.11067 527.11067 Loop time of 82.1722 on 1 procs for 1000 steps with 2000 atoms Performance: 1.051 ns/day, 22.826 hours/ns, 12.170 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.045 | 82.045 | 82.045 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026101 | 0.026101 | 0.026101 | 0.0 | 0.03 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.089747 | 0.089747 | 0.089747 | 0.0 | 0.11 Other | | 0.01113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224266.0 ave 224266 max 224266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224266 Ave neighs/atom = 112.13300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.641866759585, Press = 0.314471507391736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8417.8755 -8417.8755 -8498.0022 -8498.0022 310.09866 310.09866 23730.691 23730.691 527.11067 527.11067 61000 -8414.0317 -8414.0317 -8494.0594 -8494.0594 309.71526 309.71526 23739.646 23739.646 503.80789 503.80789 Loop time of 82.0074 on 1 procs for 1000 steps with 2000 atoms Performance: 1.054 ns/day, 22.780 hours/ns, 12.194 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.881 | 81.881 | 81.881 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025823 | 0.025823 | 0.025823 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.089273 | 0.089273 | 0.089273 | 0.0 | 0.11 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224290.0 ave 224290 max 224290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224290 Ave neighs/atom = 112.14500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.596836124525, Press = -0.125899788914622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8414.0317 -8414.0317 -8494.0594 -8494.0594 309.71526 309.71526 23739.646 23739.646 503.80789 503.80789 62000 -8418.4481 -8418.4481 -8496.1747 -8496.1747 300.81001 300.81001 23739.116 23739.116 79.109123 79.109123 Loop time of 82.5996 on 1 procs for 1000 steps with 2000 atoms Performance: 1.046 ns/day, 22.944 hours/ns, 12.107 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.413 | 82.413 | 82.413 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025823 | 0.025823 | 0.025823 | 0.0 | 0.03 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.14938 | 0.14938 | 0.14938 | 0.0 | 0.18 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224312.0 ave 224312 max 224312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224312 Ave neighs/atom = 112.15600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.553952339231, Press = -0.2907662986505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8418.4481 -8418.4481 -8496.1747 -8496.1747 300.81001 300.81001 23739.116 23739.116 79.109123 79.109123 63000 -8412.8765 -8412.8765 -8495.5987 -8495.5987 320.14344 320.14344 23766.412 23766.412 -1423.3372 -1423.3372 Loop time of 81.7474 on 1 procs for 1000 steps with 2000 atoms Performance: 1.057 ns/day, 22.708 hours/ns, 12.233 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.602 | 81.602 | 81.602 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025652 | 0.025652 | 0.025652 | 0.0 | 0.03 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.10918 | 0.10918 | 0.10918 | 0.0 | 0.13 Other | | 0.0108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224298.0 ave 224298 max 224298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224298 Ave neighs/atom = 112.14900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.532440059412, Press = -0.606440191164441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8412.8765 -8412.8765 -8495.5987 -8495.5987 320.14344 320.14344 23766.412 23766.412 -1423.3372 -1423.3372 64000 -8416.2887 -8416.2887 -8497.6864 -8497.6864 315.01724 315.01724 23780.665 23780.665 -2907.4203 -2907.4203 Loop time of 82.9189 on 1 procs for 1000 steps with 2000 atoms Performance: 1.042 ns/day, 23.033 hours/ns, 12.060 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.792 | 82.792 | 82.792 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025933 | 0.025933 | 0.025933 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.089539 | 0.089539 | 0.089539 | 0.0 | 0.11 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224250.0 ave 224250 max 224250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224250 Ave neighs/atom = 112.12500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.518973166897, Press = -0.204184315050135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8416.2887 -8416.2887 -8497.6864 -8497.6864 315.01724 315.01724 23780.665 23780.665 -2907.4203 -2907.4203 65000 -8412.7099 -8412.7099 -8493.6289 -8493.6289 313.16491 313.16491 23788.145 23788.145 -2758.4521 -2758.4521 Loop time of 81.6805 on 1 procs for 1000 steps with 2000 atoms Performance: 1.058 ns/day, 22.689 hours/ns, 12.243 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.553 | 81.553 | 81.553 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026189 | 0.026189 | 0.026189 | 0.0 | 0.03 Output | 5.32e-05 | 5.32e-05 | 5.32e-05 | 0.0 | 0.00 Modify | 0.090096 | 0.090096 | 0.090096 | 0.0 | 0.11 Other | | 0.01099 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224258.0 ave 224258 max 224258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224258 Ave neighs/atom = 112.12900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.542456856324, Press = 0.332356167622916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8412.7099 -8412.7099 -8493.6289 -8493.6289 313.16491 313.16491 23788.145 23788.145 -2758.4521 -2758.4521 66000 -8417.6727 -8417.6727 -8497.9381 -8497.9381 310.63542 310.63542 23772.495 23772.495 -2433.202 -2433.202 Loop time of 77.5754 on 1 procs for 1000 steps with 2000 atoms Performance: 1.114 ns/day, 21.549 hours/ns, 12.891 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.448 | 77.448 | 77.448 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025546 | 0.025546 | 0.025546 | 0.0 | 0.03 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.090882 | 0.090882 | 0.090882 | 0.0 | 0.12 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224282.0 ave 224282 max 224282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224282 Ave neighs/atom = 112.14100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.530636256644, Press = 1.07076684733916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8417.6727 -8417.6727 -8497.9381 -8497.9381 310.63542 310.63542 23772.495 23772.495 -2433.202 -2433.202 67000 -8411.5808 -8411.5808 -8490.3752 -8490.3752 304.94239 304.94239 23757.753 23757.753 -166.3343 -166.3343 Loop time of 77.5123 on 1 procs for 1000 steps with 2000 atoms Performance: 1.115 ns/day, 21.531 hours/ns, 12.901 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.388 | 77.388 | 77.388 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025424 | 0.025424 | 0.025424 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.088573 | 0.088573 | 0.088573 | 0.0 | 0.11 Other | | 0.01075 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224244.0 ave 224244 max 224244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224244 Ave neighs/atom = 112.12200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.53423761633, Press = 1.46078389625875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8411.5808 -8411.5808 -8490.3752 -8490.3752 304.94239 304.94239 23757.753 23757.753 -166.3343 -166.3343 68000 -8416.8615 -8416.8615 -8496.6374 -8496.6374 308.74114 308.74114 23749.573 23749.573 -521.04014 -521.04014 Loop time of 77.6433 on 1 procs for 1000 steps with 2000 atoms Performance: 1.113 ns/day, 21.568 hours/ns, 12.879 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.518 | 77.518 | 77.518 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025788 | 0.025788 | 0.025788 | 0.0 | 0.03 Output | 2.58e-05 | 2.58e-05 | 2.58e-05 | 0.0 | 0.00 Modify | 0.089171 | 0.089171 | 0.089171 | 0.0 | 0.11 Other | | 0.01074 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224356.0 ave 224356 max 224356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224356 Ave neighs/atom = 112.17800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.569221219159, Press = 1.5747722210417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8416.8615 -8416.8615 -8496.6374 -8496.6374 308.74114 308.74114 23749.573 23749.573 -521.04014 -521.04014 69000 -8414.9313 -8414.9313 -8496.747 -8496.747 316.63524 316.63524 23731.339 23731.339 857.22509 857.22509 Loop time of 77.57 on 1 procs for 1000 steps with 2000 atoms Performance: 1.114 ns/day, 21.547 hours/ns, 12.892 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.445 | 77.445 | 77.445 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025654 | 0.025654 | 0.025654 | 0.0 | 0.03 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.088949 | 0.088949 | 0.088949 | 0.0 | 0.11 Other | | 0.01085 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224254.0 ave 224254 max 224254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224254 Ave neighs/atom = 112.12700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.568761997699, Press = 1.21156079066398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8414.9313 -8414.9313 -8496.747 -8496.747 316.63524 316.63524 23731.339 23731.339 857.22509 857.22509 70000 -8417.1638 -8417.1638 -8498.5201 -8498.5201 314.85729 314.85729 23722.554 23722.554 1077.8042 1077.8042 Loop time of 77.7622 on 1 procs for 1000 steps with 2000 atoms Performance: 1.111 ns/day, 21.601 hours/ns, 12.860 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.637 | 77.637 | 77.637 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025671 | 0.025671 | 0.025671 | 0.0 | 0.03 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.088977 | 0.088977 | 0.088977 | 0.0 | 0.11 Other | | 0.01093 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224292.0 ave 224292 max 224292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224292 Ave neighs/atom = 112.14600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.514862310474, Press = 0.847466303800076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8417.1638 -8417.1638 -8498.5201 -8498.5201 314.85729 314.85729 23722.554 23722.554 1077.8042 1077.8042 71000 -8412.1913 -8412.1913 -8495.2979 -8495.2979 321.63117 321.63117 23730.005 23730.005 1210.4079 1210.4079 Loop time of 77.954 on 1 procs for 1000 steps with 2000 atoms Performance: 1.108 ns/day, 21.654 hours/ns, 12.828 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.828 | 77.828 | 77.828 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025568 | 0.025568 | 0.025568 | 0.0 | 0.03 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.089042 | 0.089042 | 0.089042 | 0.0 | 0.11 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224246.0 ave 224246 max 224246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224246 Ave neighs/atom = 112.12300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.504086125989, Press = 0.483526680536959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8412.1913 -8412.1913 -8495.2979 -8495.2979 321.63117 321.63117 23730.005 23730.005 1210.4079 1210.4079 72000 -8416.5453 -8416.5453 -8494.4647 -8494.4647 301.55629 301.55629 23726.695 23726.695 1220.6415 1220.6415 Loop time of 77.5454 on 1 procs for 1000 steps with 2000 atoms Performance: 1.114 ns/day, 21.540 hours/ns, 12.896 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.42 | 77.42 | 77.42 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025445 | 0.025445 | 0.025445 | 0.0 | 0.03 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.088747 | 0.088747 | 0.088747 | 0.0 | 0.11 Other | | 0.01081 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224332.0 ave 224332 max 224332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224332 Ave neighs/atom = 112.16600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.469703366965, Press = 0.173536545352138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8416.5453 -8416.5453 -8494.4647 -8494.4647 301.55629 301.55629 23726.695 23726.695 1220.6415 1220.6415 73000 -8411.993 -8411.993 -8494.7685 -8494.7685 320.34975 320.34975 23742.12 23742.12 386.5319 386.5319 Loop time of 77.5235 on 1 procs for 1000 steps with 2000 atoms Performance: 1.115 ns/day, 21.534 hours/ns, 12.899 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.398 | 77.398 | 77.398 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025698 | 0.025698 | 0.025698 | 0.0 | 0.03 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.088978 | 0.088978 | 0.088978 | 0.0 | 0.11 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224362.0 ave 224362 max 224362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224362 Ave neighs/atom = 112.18100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.471201554993, Press = 0.176185801427137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8411.993 -8411.993 -8494.7685 -8494.7685 320.34975 320.34975 23742.12 23742.12 386.5319 386.5319 74000 -8414.5992 -8414.5992 -8495.7454 -8495.7454 314.04395 314.04395 23742.692 23742.692 88.537586 88.537586 Loop time of 78.3284 on 1 procs for 1000 steps with 2000 atoms Performance: 1.103 ns/day, 21.758 hours/ns, 12.767 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.202 | 78.202 | 78.202 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025618 | 0.025618 | 0.025618 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.089552 | 0.089552 | 0.089552 | 0.0 | 0.11 Other | | 0.01107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224344.0 ave 224344 max 224344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224344 Ave neighs/atom = 112.17200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.466486120579, Press = -0.00905609154024697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8414.5992 -8414.5992 -8495.7454 -8495.7454 314.04395 314.04395 23742.692 23742.692 88.537586 88.537586 75000 -8415.8167 -8415.8167 -8496.2638 -8496.2638 311.3388 311.3388 23751.754 23751.754 -714.88692 -714.88692 Loop time of 77.6135 on 1 procs for 1000 steps with 2000 atoms Performance: 1.113 ns/day, 21.559 hours/ns, 12.884 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.489 | 77.489 | 77.489 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025519 | 0.025519 | 0.025519 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.088342 | 0.088342 | 0.088342 | 0.0 | 0.11 Other | | 0.01081 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224358.0 ave 224358 max 224358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224358 Ave neighs/atom = 112.17900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.465466346016, Press = -0.0507331947891157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8415.8167 -8415.8167 -8496.2638 -8496.2638 311.3388 311.3388 23751.754 23751.754 -714.88692 -714.88692 76000 -8412.6972 -8412.6972 -8494.2328 -8494.2328 315.5512 315.5512 23766.559 23766.559 -1153.6283 -1153.6283 Loop time of 83.246 on 1 procs for 1000 steps with 2000 atoms Performance: 1.038 ns/day, 23.124 hours/ns, 12.013 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.122 | 83.122 | 83.122 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025402 | 0.025402 | 0.025402 | 0.0 | 0.03 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.088217 | 0.088217 | 0.088217 | 0.0 | 0.11 Other | | 0.01076 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224282.0 ave 224282 max 224282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224282 Ave neighs/atom = 112.14100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.484168155245, Press = 0.156343969340181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8412.6972 -8412.6972 -8494.2328 -8494.2328 315.5512 315.5512 23766.559 23766.559 -1153.6283 -1153.6283 77000 -8415.9669 -8415.9669 -8494.1951 -8494.1951 302.75141 302.75141 23776.564 23776.564 -2079.9579 -2079.9579 Loop time of 105.357 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.266 hours/ns, 9.492 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.19 | 105.19 | 105.19 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025703 | 0.025703 | 0.025703 | 0.0 | 0.02 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.12911 | 0.12911 | 0.12911 | 0.0 | 0.12 Other | | 0.0108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224302.0 ave 224302 max 224302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224302 Ave neighs/atom = 112.15100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.503196393176, Press = 0.593666032761227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8415.9669 -8415.9669 -8494.1951 -8494.1951 302.75141 302.75141 23776.564 23776.564 -2079.9579 -2079.9579 78000 -8413.9621 -8413.9621 -8496.6208 -8496.6208 319.89788 319.89788 23767.518 23767.518 -1678.2092 -1678.2092 Loop time of 109.327 on 1 procs for 1000 steps with 2000 atoms Performance: 0.790 ns/day, 30.369 hours/ns, 9.147 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.16 | 109.16 | 109.16 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04611 | 0.04611 | 0.04611 | 0.0 | 0.04 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.090989 | 0.090989 | 0.090989 | 0.0 | 0.08 Other | | 0.02624 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224340.0 ave 224340 max 224340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224340 Ave neighs/atom = 112.17000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.505150777985, Press = 1.73656546211128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8413.9621 -8413.9621 -8496.6208 -8496.6208 319.89788 319.89788 23767.518 23767.518 -1678.2092 -1678.2092 79000 -8415.525 -8415.525 -8496.8924 -8496.8924 314.90047 314.90047 23729.765 23729.765 924.77227 924.77227 Loop time of 108.995 on 1 procs for 1000 steps with 2000 atoms Performance: 0.793 ns/day, 30.276 hours/ns, 9.175 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.85 | 108.85 | 108.85 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026959 | 0.026959 | 0.026959 | 0.0 | 0.02 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.11012 | 0.11012 | 0.11012 | 0.0 | 0.10 Other | | 0.011 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224260.0 ave 224260 max 224260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224260 Ave neighs/atom = 112.13000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.488518075396, Press = 1.29741171023888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8415.525 -8415.525 -8496.8924 -8496.8924 314.90047 314.90047 23729.765 23729.765 924.77227 924.77227 80000 -8414.435 -8414.435 -8497.5869 -8497.5869 321.80636 321.80636 23722.2 23722.2 1400.7274 1400.7274 Loop time of 107.193 on 1 procs for 1000 steps with 2000 atoms Performance: 0.806 ns/day, 29.776 hours/ns, 9.329 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.03 | 107.03 | 107.03 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0459 | 0.0459 | 0.0459 | 0.0 | 0.04 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.10867 | 0.10867 | 0.10867 | 0.0 | 0.10 Other | | 0.01085 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224308.0 ave 224308 max 224308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224308 Ave neighs/atom = 112.15400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.506007257617, Press = 0.61893458229623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8414.435 -8414.435 -8497.5869 -8497.5869 321.80636 321.80636 23722.2 23722.2 1400.7274 1400.7274 81000 -8416.6254 -8416.6254 -8496.5683 -8496.5683 309.38715 309.38715 23720.397 23720.397 1658.107 1658.107 Loop time of 106.098 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.472 hours/ns, 9.425 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.96 | 105.96 | 105.96 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026131 | 0.026131 | 0.026131 | 0.0 | 0.02 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.099423 | 0.099423 | 0.099423 | 0.0 | 0.09 Other | | 0.01213 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224262.0 ave 224262 max 224262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224262 Ave neighs/atom = 112.13100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.494524671396, Press = 0.0463665591526959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8416.6254 -8416.6254 -8496.5683 -8496.5683 309.38715 309.38715 23720.397 23720.397 1658.107 1658.107 82000 -8418.9174 -8418.9174 -8497.3336 -8497.3336 303.47856 303.47856 23726.28 23726.28 946.31089 946.31089 Loop time of 107.324 on 1 procs for 1000 steps with 2000 atoms Performance: 0.805 ns/day, 29.812 hours/ns, 9.318 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.18 | 107.18 | 107.18 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025908 | 0.025908 | 0.025908 | 0.0 | 0.02 Output | 4e-05 | 4e-05 | 4e-05 | 0.0 | 0.00 Modify | 0.10854 | 0.10854 | 0.10854 | 0.0 | 0.10 Other | | 0.01106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224294.0 ave 224294 max 224294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224294 Ave neighs/atom = 112.14700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.483353866891, Press = -0.224616819048197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8418.9174 -8418.9174 -8497.3336 -8497.3336 303.47856 303.47856 23726.28 23726.28 946.31089 946.31089 83000 -8414.1943 -8414.1943 -8495.8769 -8495.8769 316.12007 316.12007 23745.4 23745.4 -6.1216012 -6.1216012 Loop time of 106.114 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.476 hours/ns, 9.424 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.95 | 105.95 | 105.95 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025874 | 0.025874 | 0.025874 | 0.0 | 0.02 Output | 6.92e-05 | 6.92e-05 | 6.92e-05 | 0.0 | 0.00 Modify | 0.1283 | 0.1283 | 0.1283 | 0.0 | 0.12 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224326.0 ave 224326 max 224326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224326 Ave neighs/atom = 112.16300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.446828428884, Press = -0.526110537480356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8414.1943 -8414.1943 -8495.8769 -8495.8769 316.12007 316.12007 23745.4 23745.4 -6.1216012 -6.1216012 84000 -8415.6032 -8415.6032 -8495.7728 -8495.7728 310.26433 310.26433 23770.674 23770.674 -1850.1594 -1850.1594 Loop time of 105.71 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.364 hours/ns, 9.460 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.54 | 105.54 | 105.54 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025897 | 0.025897 | 0.025897 | 0.0 | 0.02 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.13224 | 0.13224 | 0.13224 | 0.0 | 0.13 Other | | 0.01093 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224270.0 ave 224270 max 224270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224270 Ave neighs/atom = 112.13500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.425103487726, Press = -0.597893598379927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8415.6032 -8415.6032 -8495.7728 -8495.7728 310.26433 310.26433 23770.674 23770.674 -1850.1594 -1850.1594 85000 -8413.3525 -8413.3525 -8493.0597 -8493.0597 308.47515 308.47515 23825.493 23825.493 -5193.2188 -5193.2188 Loop time of 110.3 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.639 hours/ns, 9.066 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.15 | 110.15 | 110.15 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025969 | 0.025969 | 0.025969 | 0.0 | 0.02 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.11054 | 0.11054 | 0.11054 | 0.0 | 0.10 Other | | 0.01187 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224216.0 ave 224216 max 224216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224216 Ave neighs/atom = 112.10800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.428101245536, Press = -0.529878033665781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8413.3525 -8413.3525 -8493.0597 -8493.0597 308.47515 308.47515 23825.493 23825.493 -5193.2188 -5193.2188 86000 -8416.7552 -8416.7552 -8497.1213 -8497.1213 311.02481 311.02481 23766.965 23766.965 -1923.5941 -1923.5941 Loop time of 106.641 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.623 hours/ns, 9.377 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.44 | 106.44 | 106.44 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026124 | 0.026124 | 0.026124 | 0.0 | 0.02 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.16929 | 0.16929 | 0.16929 | 0.0 | 0.16 Other | | 0.01086 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224236.0 ave 224236 max 224236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224236 Ave neighs/atom = 112.11800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.404683729728, Press = 0.455041075048012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8416.7552 -8416.7552 -8497.1213 -8497.1213 311.02481 311.02481 23766.965 23766.965 -1923.5941 -1923.5941 87000 -8415.5181 -8415.5181 -8495.9915 -8495.9915 311.44054 311.44054 23761.418 23761.418 -1320.8429 -1320.8429 Loop time of 103.129 on 1 procs for 1000 steps with 2000 atoms Performance: 0.838 ns/day, 28.647 hours/ns, 9.697 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103 | 103 | 103 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025985 | 0.025985 | 0.025985 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.089057 | 0.089057 | 0.089057 | 0.0 | 0.09 Other | | 0.01092 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224234.0 ave 224234 max 224234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224234 Ave neighs/atom = 112.11700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.384488910928, Press = 0.499945833936918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8415.5181 -8415.5181 -8495.9915 -8495.9915 311.44054 311.44054 23761.418 23761.418 -1320.8429 -1320.8429 88000 -8415.5342 -8415.5342 -8496.5427 -8496.5427 313.51135 313.51135 23752.166 23752.166 -716.95641 -716.95641 Loop time of 104.024 on 1 procs for 1000 steps with 2000 atoms Performance: 0.831 ns/day, 28.896 hours/ns, 9.613 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.85 | 103.85 | 103.85 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026476 | 0.026476 | 0.026476 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.14007 | 0.14007 | 0.14007 | 0.0 | 0.13 Other | | 0.01097 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224300.0 ave 224300 max 224300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224300 Ave neighs/atom = 112.15000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.341705830802, Press = 0.975706139872795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8415.5342 -8415.5342 -8496.5427 -8496.5427 313.51135 313.51135 23752.166 23752.166 -716.95641 -716.95641 89000 -8416.6282 -8416.6282 -8497.8221 -8497.8221 314.22856 314.22856 23726.165 23726.165 930.74753 930.74753 Loop time of 102.941 on 1 procs for 1000 steps with 2000 atoms Performance: 0.839 ns/day, 28.595 hours/ns, 9.714 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.75 | 102.75 | 102.75 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04245 | 0.04245 | 0.04245 | 0.0 | 0.04 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.13448 | 0.13448 | 0.13448 | 0.0 | 0.13 Other | | 0.01111 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224280.0 ave 224280 max 224280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224280 Ave neighs/atom = 112.14000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.336993629353, Press = 1.16748888683786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8416.6282 -8416.6282 -8497.8221 -8497.8221 314.22856 314.22856 23726.165 23726.165 930.74753 930.74753 90000 -8413.8101 -8413.8101 -8496.0158 -8496.0158 318.1445 318.1445 23698.286 23698.286 3230.3919 3230.3919 Loop time of 95.8593 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.628 hours/ns, 10.432 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.697 | 95.697 | 95.697 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046116 | 0.046116 | 0.046116 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.10478 | 0.10478 | 0.10478 | 0.0 | 0.11 Other | | 0.01109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224242.0 ave 224242 max 224242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224242 Ave neighs/atom = 112.12100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.317883004184, Press = 1.03168997498856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8413.8101 -8413.8101 -8496.0158 -8496.0158 318.1445 318.1445 23698.286 23698.286 3230.3919 3230.3919 91000 -8418.2844 -8418.2844 -8497.9159 -8497.9159 308.18222 308.18222 23690.452 23690.452 3323.1685 3323.1685 Loop time of 89.3095 on 1 procs for 1000 steps with 2000 atoms Performance: 0.967 ns/day, 24.808 hours/ns, 11.197 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.184 | 89.184 | 89.184 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02585 | 0.02585 | 0.02585 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.089 | 0.089 | 0.089 | 0.0 | 0.10 Other | | 0.01096 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224336.0 ave 224336 max 224336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224336 Ave neighs/atom = 112.16800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.291623349022, Press = 0.23150671382907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8418.2844 -8418.2844 -8497.9159 -8497.9159 308.18222 308.18222 23690.452 23690.452 3323.1685 3323.1685 92000 -8415.8745 -8415.8745 -8496.5805 -8496.5805 312.34067 312.34067 23729.342 23729.342 871.36765 871.36765 Loop time of 83.9157 on 1 procs for 1000 steps with 2000 atoms Performance: 1.030 ns/day, 23.310 hours/ns, 11.917 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.771 | 83.771 | 83.771 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025664 | 0.025664 | 0.025664 | 0.0 | 0.03 Output | 2.58e-05 | 2.58e-05 | 2.58e-05 | 0.0 | 0.00 Modify | 0.10855 | 0.10855 | 0.10855 | 0.0 | 0.13 Other | | 0.01092 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224322.0 ave 224322 max 224322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224322 Ave neighs/atom = 112.16100 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 23743.6689077858 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0