# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.613580609858036*${_u_distance} variable latticeconst_converted equal 3.613580609858036*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61358060985804 Lattice spacing in x,y,z = 3.61358 3.61358 3.61358 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.1358 36.1358 36.1358) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000637054 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim EAM_Dynamo_GolaPastewka_2018_CuAu__MO_426403318662_000 pair_coeff * * Cu #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47186.0084920052 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47186.0084920052/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47186.0084920052/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47186.0084920052/(1*1*${_u_distance}) variable V0_metal equal 47186.0084920052/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47186.0084920052*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47186.0084920052 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14011.354 -14011.354 -14162.886 -14162.886 293.15 293.15 47186.008 47186.008 3430.1619 3430.1619 1000 -13847.423 -13847.423 -14001.478 -14001.478 298.02962 298.02962 47899.928 47899.928 -1064.6969 -1064.6969 Loop time of 15.6918 on 1 procs for 1000 steps with 4000 atoms Performance: 5.506 ns/day, 4.359 hours/ns, 63.728 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.332 | 15.332 | 15.332 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073 | 0.073 | 0.073 | 0.0 | 0.47 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.24208 | 0.24208 | 0.24208 | 0.0 | 1.54 Other | | 0.04447 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13847.423 -13847.423 -14001.478 -14001.478 298.02962 298.02962 47899.928 47899.928 -1064.6969 -1064.6969 2000 -13861.337 -13861.337 -14010.869 -14010.869 289.27951 289.27951 47817.424 47817.424 167.32459 167.32459 Loop time of 17.7148 on 1 procs for 1000 steps with 4000 atoms Performance: 4.877 ns/day, 4.921 hours/ns, 56.450 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.31 | 17.31 | 17.31 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10113 | 0.10113 | 0.10113 | 0.0 | 0.57 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28496 | 0.28496 | 0.28496 | 0.0 | 1.61 Other | | 0.01875 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565234 ave 565234 max 565234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565234 Ave neighs/atom = 141.309 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13861.337 -13861.337 -14010.869 -14010.869 289.27951 289.27951 47817.424 47817.424 167.32459 167.32459 3000 -13852.731 -13852.731 -14001.197 -14001.197 287.21874 287.21874 47873.587 47873.587 -426.72798 -426.72798 Loop time of 19.0047 on 1 procs for 1000 steps with 4000 atoms Performance: 4.546 ns/day, 5.279 hours/ns, 52.618 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.681 | 18.681 | 18.681 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053252 | 0.053252 | 0.053252 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23849 | 0.23849 | 0.23849 | 0.0 | 1.25 Other | | 0.03151 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565198 ave 565198 max 565198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565198 Ave neighs/atom = 141.299 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13852.731 -13852.731 -14001.197 -14001.197 287.21874 287.21874 47873.587 47873.587 -426.72798 -426.72798 4000 -13861.239 -13861.239 -14009.629 -14009.629 287.07077 287.07077 47812.064 47812.064 498.43064 498.43064 Loop time of 16.7759 on 1 procs for 1000 steps with 4000 atoms Performance: 5.150 ns/day, 4.660 hours/ns, 59.609 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.446 | 16.446 | 16.446 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064888 | 0.064888 | 0.064888 | 0.0 | 0.39 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.24665 | 0.24665 | 0.24665 | 0.0 | 1.47 Other | | 0.0186 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565640 ave 565640 max 565640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565640 Ave neighs/atom = 141.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13861.239 -13861.239 -14009.629 -14009.629 287.07077 287.07077 47812.064 47812.064 498.43064 498.43064 5000 -13852.977 -13852.977 -14002.115 -14002.115 288.5171 288.5171 47841.765 47841.765 452.86584 452.86584 Loop time of 16.7715 on 1 procs for 1000 steps with 4000 atoms Performance: 5.152 ns/day, 4.659 hours/ns, 59.625 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.463 | 16.463 | 16.463 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064498 | 0.064498 | 0.064498 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22591 | 0.22591 | 0.22591 | 0.0 | 1.35 Other | | 0.01839 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565028 ave 565028 max 565028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565028 Ave neighs/atom = 141.257 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 297.037755326036, Press = -637.522033926071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13852.977 -13852.977 -14002.115 -14002.115 288.5171 288.5171 47841.765 47841.765 452.86584 452.86584 6000 -13859.21 -13859.21 -14009.884 -14009.884 291.48805 291.48805 47832.747 47832.747 -159.18031 -159.18031 Loop time of 15.1062 on 1 procs for 1000 steps with 4000 atoms Performance: 5.719 ns/day, 4.196 hours/ns, 66.198 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.806 | 14.806 | 14.806 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061316 | 0.061316 | 0.061316 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22034 | 0.22034 | 0.22034 | 0.0 | 1.46 Other | | 0.01833 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565682 ave 565682 max 565682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565682 Ave neighs/atom = 141.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.076648214424, Press = -6.8018978574555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13859.21 -13859.21 -14009.884 -14009.884 291.48805 291.48805 47832.747 47832.747 -159.18031 -159.18031 7000 -13855.552 -13855.552 -14008.628 -14008.628 296.13594 296.13594 47816.489 47816.489 582.59538 582.59538 Loop time of 16.1697 on 1 procs for 1000 steps with 4000 atoms Performance: 5.343 ns/day, 4.492 hours/ns, 61.844 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.828 | 15.828 | 15.828 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064196 | 0.064196 | 0.064196 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25134 | 0.25134 | 0.25134 | 0.0 | 1.55 Other | | 0.02645 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565348 ave 565348 max 565348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565348 Ave neighs/atom = 141.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.411891987483, Press = -33.0833793385647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13855.552 -13855.552 -14008.628 -14008.628 296.13594 296.13594 47816.489 47816.489 582.59538 582.59538 8000 -13853.437 -13853.437 -14005.608 -14005.608 294.38609 294.38609 47927.378 47927.378 -2393.4779 -2393.4779 Loop time of 17.3508 on 1 procs for 1000 steps with 4000 atoms Performance: 4.980 ns/day, 4.820 hours/ns, 57.634 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.071 | 17.071 | 17.071 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064799 | 0.064799 | 0.064799 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19572 | 0.19572 | 0.19572 | 0.0 | 1.13 Other | | 0.01967 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565378 ave 565378 max 565378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565378 Ave neighs/atom = 141.345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.007446881547, Press = -3.0270680494874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13853.437 -13853.437 -14005.608 -14005.608 294.38609 294.38609 47927.378 47927.378 -2393.4779 -2393.4779 9000 -13859.689 -13859.689 -14010.607 -14010.607 291.96222 291.96222 47765.971 47765.971 1793.2352 1793.2352 Loop time of 15.6366 on 1 procs for 1000 steps with 4000 atoms Performance: 5.526 ns/day, 4.343 hours/ns, 63.953 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.287 | 15.287 | 15.287 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073696 | 0.073696 | 0.073696 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25775 | 0.25775 | 0.25775 | 0.0 | 1.65 Other | | 0.01855 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564942 ave 564942 max 564942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564942 Ave neighs/atom = 141.236 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.178364097283, Press = -4.19572586523706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13859.689 -13859.689 -14010.607 -14010.607 291.96222 291.96222 47765.971 47765.971 1793.2352 1793.2352 10000 -13855.61 -13855.61 -14006.058 -14006.058 291.05009 291.05009 47876.243 47876.243 -901.37696 -901.37696 Loop time of 16.4336 on 1 procs for 1000 steps with 4000 atoms Performance: 5.258 ns/day, 4.565 hours/ns, 60.851 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.124 | 16.124 | 16.124 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0641 | 0.0641 | 0.0641 | 0.0 | 0.39 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.21428 | 0.21428 | 0.21428 | 0.0 | 1.30 Other | | 0.03119 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565734 ave 565734 max 565734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565734 Ave neighs/atom = 141.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.788918653088, Press = -10.5032812230904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13855.61 -13855.61 -14006.058 -14006.058 291.05009 291.05009 47876.243 47876.243 -901.37696 -901.37696 11000 -13858.504 -13858.504 -14007.963 -14007.963 289.13736 289.13736 47804.426 47804.426 899.11242 899.11242 Loop time of 16.1019 on 1 procs for 1000 steps with 4000 atoms Performance: 5.366 ns/day, 4.473 hours/ns, 62.104 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.771 | 15.771 | 15.771 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067203 | 0.067203 | 0.067203 | 0.0 | 0.42 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2319 | 0.2319 | 0.2319 | 0.0 | 1.44 Other | | 0.03193 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564890 ave 564890 max 564890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564890 Ave neighs/atom = 141.222 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.772926059604, Press = -0.79306014709694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13858.504 -13858.504 -14007.963 -14007.963 289.13736 289.13736 47804.426 47804.426 899.11242 899.11242 12000 -13852.452 -13852.452 -14005.727 -14005.727 296.52035 296.52035 47866.152 47866.152 -559.52448 -559.52448 Loop time of 15.6811 on 1 procs for 1000 steps with 4000 atoms Performance: 5.510 ns/day, 4.356 hours/ns, 63.771 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.354 | 15.354 | 15.354 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066884 | 0.066884 | 0.066884 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24163 | 0.24163 | 0.24163 | 0.0 | 1.54 Other | | 0.01848 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565156 ave 565156 max 565156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565156 Ave neighs/atom = 141.289 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.785651325012, Press = -9.66291149467337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13852.452 -13852.452 -14005.727 -14005.727 296.52035 296.52035 47866.152 47866.152 -559.52448 -559.52448 13000 -13858.5 -13858.5 -14008.501 -14008.501 290.18834 290.18834 47842.575 47842.575 -206.96975 -206.96975 Loop time of 21.1022 on 1 procs for 1000 steps with 4000 atoms Performance: 4.094 ns/day, 5.862 hours/ns, 47.388 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.637 | 20.637 | 20.637 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069979 | 0.069979 | 0.069979 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.33724 | 0.33724 | 0.33724 | 0.0 | 1.60 Other | | 0.05764 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564924 ave 564924 max 564924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564924 Ave neighs/atom = 141.231 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.988628948622, Press = -1.2213377762962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13858.5 -13858.5 -14008.501 -14008.501 290.18834 290.18834 47842.575 47842.575 -206.96975 -206.96975 14000 -13851.663 -13851.663 -14006.767 -14006.767 300.05941 300.05941 47832.422 47832.422 379.49446 379.49446 Loop time of 22.6405 on 1 procs for 1000 steps with 4000 atoms Performance: 3.816 ns/day, 6.289 hours/ns, 44.169 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.194 | 22.194 | 22.194 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092563 | 0.092563 | 0.092563 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28315 | 0.28315 | 0.28315 | 0.0 | 1.25 Other | | 0.07076 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564960 ave 564960 max 564960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564960 Ave neighs/atom = 141.24 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.216164879783, Press = -4.85621601828048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13851.663 -13851.663 -14006.767 -14006.767 300.05941 300.05941 47832.422 47832.422 379.49446 379.49446 15000 -13857.517 -13857.517 -14008.727 -14008.727 292.52524 292.52524 47847.567 47847.567 -390.28103 -390.28103 Loop time of 21.9749 on 1 procs for 1000 steps with 4000 atoms Performance: 3.932 ns/day, 6.104 hours/ns, 45.506 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.591 | 21.591 | 21.591 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082475 | 0.082475 | 0.082475 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26964 | 0.26964 | 0.26964 | 0.0 | 1.23 Other | | 0.03152 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565342 ave 565342 max 565342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565342 Ave neighs/atom = 141.335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.264364977768, Press = -3.52832765750126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13857.517 -13857.517 -14008.727 -14008.727 292.52524 292.52524 47847.567 47847.567 -390.28103 -390.28103 16000 -13854.277 -13854.277 -14007.59 -14007.59 296.59389 296.59389 47829.299 47829.299 251.99824 251.99824 Loop time of 25.2922 on 1 procs for 1000 steps with 4000 atoms Performance: 3.416 ns/day, 7.026 hours/ns, 39.538 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.815 | 24.815 | 24.815 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065205 | 0.065205 | 0.065205 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.38029 | 0.38029 | 0.38029 | 0.0 | 1.50 Other | | 0.03206 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565140 ave 565140 max 565140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565140 Ave neighs/atom = 141.285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.410012676551, Press = -1.73252831377896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13854.277 -13854.277 -14007.59 -14007.59 296.59389 296.59389 47829.299 47829.299 251.99824 251.99824 17000 -13856.352 -13856.352 -14007.563 -14007.563 292.52807 292.52807 47863.609 47863.609 -726.51714 -726.51714 Loop time of 26.3728 on 1 procs for 1000 steps with 4000 atoms Performance: 3.276 ns/day, 7.326 hours/ns, 37.918 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.784 | 25.784 | 25.784 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082773 | 0.082773 | 0.082773 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45692 | 0.45692 | 0.45692 | 0.0 | 1.73 Other | | 0.04955 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565356 ave 565356 max 565356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565356 Ave neighs/atom = 141.339 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.385872650441, Press = -7.55749382994672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13856.352 -13856.352 -14007.563 -14007.563 292.52807 292.52807 47863.609 47863.609 -726.51714 -726.51714 18000 -13856.817 -13856.817 -14007.45 -14007.45 291.40983 291.40983 47829.01 47829.01 332.77486 332.77486 Loop time of 25.2066 on 1 procs for 1000 steps with 4000 atoms Performance: 3.428 ns/day, 7.002 hours/ns, 39.672 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.614 | 24.614 | 24.614 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14856 | 0.14856 | 0.14856 | 0.0 | 0.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34816 | 0.34816 | 0.34816 | 0.0 | 1.38 Other | | 0.09594 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565110 ave 565110 max 565110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565110 Ave neighs/atom = 141.278 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.493801683833, Press = 0.98194230807718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13856.817 -13856.817 -14007.45 -14007.45 291.40983 291.40983 47829.01 47829.01 332.77486 332.77486 19000 -13854.876 -13854.876 -14005.394 -14005.394 291.18599 291.18599 47834.188 47834.188 382.00395 382.00395 Loop time of 25.2581 on 1 procs for 1000 steps with 4000 atoms Performance: 3.421 ns/day, 7.016 hours/ns, 39.591 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.747 | 24.747 | 24.747 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14831 | 0.14831 | 0.14831 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32625 | 0.32625 | 0.32625 | 0.0 | 1.29 Other | | 0.03656 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565038 ave 565038 max 565038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565038 Ave neighs/atom = 141.26 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.553284556911, Press = -5.87520848579569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13854.876 -13854.876 -14005.394 -14005.394 291.18599 291.18599 47834.188 47834.188 382.00395 382.00395 20000 -13857.078 -13857.078 -14008.916 -14008.916 293.74013 293.74013 47845.708 47845.708 -334.91021 -334.91021 Loop time of 25.3016 on 1 procs for 1000 steps with 4000 atoms Performance: 3.415 ns/day, 7.028 hours/ns, 39.523 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.794 | 24.794 | 24.794 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10217 | 0.10217 | 0.10217 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37117 | 0.37117 | 0.37117 | 0.0 | 1.47 Other | | 0.03421 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565036 ave 565036 max 565036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565036 Ave neighs/atom = 141.259 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.586946497802, Press = -0.436292149760994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13857.078 -13857.078 -14008.916 -14008.916 293.74013 293.74013 47845.708 47845.708 -334.91021 -334.91021 21000 -13854.442 -13854.442 -14007.377 -14007.377 295.86416 295.86416 47838.617 47838.617 123.68077 123.68077 Loop time of 24.4123 on 1 procs for 1000 steps with 4000 atoms Performance: 3.539 ns/day, 6.781 hours/ns, 40.963 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.051 | 24.051 | 24.051 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052136 | 0.052136 | 0.052136 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29028 | 0.29028 | 0.29028 | 0.0 | 1.19 Other | | 0.01903 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565048 ave 565048 max 565048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565048 Ave neighs/atom = 141.262 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.582239606413, Press = -3.73933075260695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13854.442 -13854.442 -14007.377 -14007.377 295.86416 295.86416 47838.617 47838.617 123.68077 123.68077 22000 -13853.136 -13853.136 -14005.798 -14005.798 295.33592 295.33592 47866.815 47866.815 -624.35251 -624.35251 Loop time of 23.9655 on 1 procs for 1000 steps with 4000 atoms Performance: 3.605 ns/day, 6.657 hours/ns, 41.727 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.443 | 23.443 | 23.443 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11228 | 0.11228 | 0.11228 | 0.0 | 0.47 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.37921 | 0.37921 | 0.37921 | 0.0 | 1.58 Other | | 0.03075 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564908 ave 564908 max 564908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564908 Ave neighs/atom = 141.227 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.591829692077, Press = -1.20695583999815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13853.136 -13853.136 -14005.798 -14005.798 295.33592 295.33592 47866.815 47866.815 -624.35251 -624.35251 23000 -13857.836 -13857.836 -14006.923 -14006.923 288.41741 288.41741 47822.281 47822.281 507.10846 507.10846 Loop time of 23.8922 on 1 procs for 1000 steps with 4000 atoms Performance: 3.616 ns/day, 6.637 hours/ns, 41.855 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.406 | 23.406 | 23.406 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10476 | 0.10476 | 0.10476 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33799 | 0.33799 | 0.33799 | 0.0 | 1.41 Other | | 0.04377 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565098 ave 565098 max 565098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565098 Ave neighs/atom = 141.274 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.680601103461, Press = -2.1477203339191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13857.836 -13857.836 -14006.923 -14006.923 288.41741 288.41741 47822.281 47822.281 507.10846 507.10846 24000 -13850.896 -13850.896 -14006.02 -14006.02 300.09895 300.09895 47850.975 47850.975 -150.28731 -150.28731 Loop time of 24.8967 on 1 procs for 1000 steps with 4000 atoms Performance: 3.470 ns/day, 6.916 hours/ns, 40.166 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.295 | 24.295 | 24.295 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12398 | 0.12398 | 0.12398 | 0.0 | 0.50 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.42696 | 0.42696 | 0.42696 | 0.0 | 1.71 Other | | 0.0503 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565172 ave 565172 max 565172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565172 Ave neighs/atom = 141.293 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.720164887591, Press = -1.83782534353689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13850.896 -13850.896 -14006.02 -14006.02 300.09895 300.09895 47850.975 47850.975 -150.28731 -150.28731 25000 -13857.537 -13857.537 -14008.604 -14008.604 292.24868 292.24868 47834.003 47834.003 20.762795 20.762795 Loop time of 24.8972 on 1 procs for 1000 steps with 4000 atoms Performance: 3.470 ns/day, 6.916 hours/ns, 40.165 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.313 | 24.313 | 24.313 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14439 | 0.14439 | 0.14439 | 0.0 | 0.58 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.37654 | 0.37654 | 0.37654 | 0.0 | 1.51 Other | | 0.06311 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565162 ave 565162 max 565162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565162 Ave neighs/atom = 141.291 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.731582812839, Press = -2.59340185740144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13857.537 -13857.537 -14008.604 -14008.604 292.24868 292.24868 47834.003 47834.003 20.762795 20.762795 26000 -13852.447 -13852.447 -14006.57 -14006.57 298.16208 298.16208 47875.738 47875.738 -918.75217 -918.75217 Loop time of 24.0494 on 1 procs for 1000 steps with 4000 atoms Performance: 3.593 ns/day, 6.680 hours/ns, 41.581 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.481 | 23.481 | 23.481 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13191 | 0.13191 | 0.13191 | 0.0 | 0.55 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.39984 | 0.39984 | 0.39984 | 0.0 | 1.66 Other | | 0.03674 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564994 ave 564994 max 564994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564994 Ave neighs/atom = 141.249 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.7138797515, Press = -0.415099537770245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13852.447 -13852.447 -14006.57 -14006.57 298.16208 298.16208 47875.738 47875.738 -918.75217 -918.75217 27000 -13858.255 -13858.255 -14010.246 -14010.246 294.03781 294.03781 47798.709 47798.709 933.09754 933.09754 Loop time of 24.5976 on 1 procs for 1000 steps with 4000 atoms Performance: 3.513 ns/day, 6.833 hours/ns, 40.654 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.201 | 24.201 | 24.201 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11811 | 0.11811 | 0.11811 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25975 | 0.25975 | 0.25975 | 0.0 | 1.06 Other | | 0.01855 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564918 ave 564918 max 564918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564918 Ave neighs/atom = 141.23 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.746613347653, Press = -2.92397263901685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13858.255 -13858.255 -14010.246 -14010.246 294.03781 294.03781 47798.709 47798.709 933.09754 933.09754 28000 -13853.942 -13853.942 -14009.724 -14009.724 301.37064 301.37064 47896.417 47896.417 -1804.9825 -1804.9825 Loop time of 21.7587 on 1 procs for 1000 steps with 4000 atoms Performance: 3.971 ns/day, 6.044 hours/ns, 45.959 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.324 | 21.324 | 21.324 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094384 | 0.094384 | 0.094384 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31219 | 0.31219 | 0.31219 | 0.0 | 1.43 Other | | 0.02781 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565360 ave 565360 max 565360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565360 Ave neighs/atom = 141.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.787763771547, Press = -1.40404669684421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13853.942 -13853.942 -14009.724 -14009.724 301.37064 301.37064 47896.417 47896.417 -1804.9825 -1804.9825 29000 -13856.231 -13856.231 -14009.738 -14009.738 296.97008 296.97008 47797.987 47797.987 1059.5425 1059.5425 Loop time of 23.1064 on 1 procs for 1000 steps with 4000 atoms Performance: 3.739 ns/day, 6.418 hours/ns, 43.278 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.599 | 22.599 | 22.599 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085642 | 0.085642 | 0.085642 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37202 | 0.37202 | 0.37202 | 0.0 | 1.61 Other | | 0.04976 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564848 ave 564848 max 564848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564848 Ave neighs/atom = 141.212 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.768716631248, Press = -1.14219256116346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13856.231 -13856.231 -14009.738 -14009.738 296.97008 296.97008 47797.987 47797.987 1059.5425 1059.5425 30000 -13853.072 -13853.072 -14004.302 -14004.302 292.56637 292.56637 47943.458 47943.458 -2723.8987 -2723.8987 Loop time of 23.9659 on 1 procs for 1000 steps with 4000 atoms Performance: 3.605 ns/day, 6.657 hours/ns, 41.726 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.534 | 23.534 | 23.534 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083066 | 0.083066 | 0.083066 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27499 | 0.27499 | 0.27499 | 0.0 | 1.15 Other | | 0.07428 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565266 ave 565266 max 565266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565266 Ave neighs/atom = 141.316 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.83242541321, Press = -4.03916770944376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13853.072 -13853.072 -14004.302 -14004.302 292.56637 292.56637 47943.458 47943.458 -2723.8987 -2723.8987 31000 -13857.494 -13857.494 -14007.254 -14007.254 289.7219 289.7219 47797.682 47797.682 1234.7694 1234.7694 Loop time of 21.806 on 1 procs for 1000 steps with 4000 atoms Performance: 3.962 ns/day, 6.057 hours/ns, 45.859 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.383 | 21.383 | 21.383 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10766 | 0.10766 | 0.10766 | 0.0 | 0.49 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.28405 | 0.28405 | 0.28405 | 0.0 | 1.30 Other | | 0.03142 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564782 ave 564782 max 564782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564782 Ave neighs/atom = 141.196 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.808368271154, Press = 0.0938056224828902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13857.494 -13857.494 -14007.254 -14007.254 289.7219 289.7219 47797.682 47797.682 1234.7694 1234.7694 32000 -13855.456 -13855.456 -14007.522 -14007.522 294.18036 294.18036 47848.096 47848.096 -330.70187 -330.70187 Loop time of 21.1887 on 1 procs for 1000 steps with 4000 atoms Performance: 4.078 ns/day, 5.886 hours/ns, 47.195 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.614 | 20.614 | 20.614 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10529 | 0.10529 | 0.10529 | 0.0 | 0.50 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45056 | 0.45056 | 0.45056 | 0.0 | 2.13 Other | | 0.01863 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565314 ave 565314 max 565314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565314 Ave neighs/atom = 141.328 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.847319036503, Press = -2.06328699241487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13855.456 -13855.456 -14007.522 -14007.522 294.18036 294.18036 47848.096 47848.096 -330.70187 -330.70187 33000 -13857.726 -13857.726 -14009.618 -14009.618 293.84479 293.84479 47817.682 47817.682 353.56098 353.56098 Loop time of 22.4884 on 1 procs for 1000 steps with 4000 atoms Performance: 3.842 ns/day, 6.247 hours/ns, 44.467 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.943 | 21.943 | 21.943 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14754 | 0.14754 | 0.14754 | 0.0 | 0.66 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35039 | 0.35039 | 0.35039 | 0.0 | 1.56 Other | | 0.04789 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565196 ave 565196 max 565196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565196 Ave neighs/atom = 141.299 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.841932142643, Press = -0.37449299776577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13857.726 -13857.726 -14009.618 -14009.618 293.84479 293.84479 47817.682 47817.682 353.56098 353.56098 34000 -13853.284 -13853.284 -14005.647 -14005.647 294.75533 294.75533 47817.389 47817.389 803.53227 803.53227 Loop time of 19.2346 on 1 procs for 1000 steps with 4000 atoms Performance: 4.492 ns/day, 5.343 hours/ns, 51.990 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.94 | 18.94 | 18.94 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077101 | 0.077101 | 0.077101 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18552 | 0.18552 | 0.18552 | 0.0 | 0.96 Other | | 0.03154 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565486 ave 565486 max 565486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565486 Ave neighs/atom = 141.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.864718033138, Press = -2.57842046731895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13853.284 -13853.284 -14005.647 -14005.647 294.75533 294.75533 47817.389 47817.389 803.53227 803.53227 35000 -13858.611 -13858.611 -14007.768 -14007.768 288.55442 288.55442 47904.213 47904.213 -2034.1048 -2034.1048 Loop time of 18.8074 on 1 procs for 1000 steps with 4000 atoms Performance: 4.594 ns/day, 5.224 hours/ns, 53.170 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.356 | 18.356 | 18.356 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079798 | 0.079798 | 0.079798 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34007 | 0.34007 | 0.34007 | 0.0 | 1.81 Other | | 0.03169 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565694 ave 565694 max 565694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565694 Ave neighs/atom = 141.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.875224044761, Press = -0.381580220496155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13858.611 -13858.611 -14007.768 -14007.768 288.55442 288.55442 47904.213 47904.213 -2034.1048 -2034.1048 36000 -13856.596 -13856.596 -14009.536 -14009.536 295.87221 295.87221 47766.893 47766.893 1883.0081 1883.0081 Loop time of 20.8915 on 1 procs for 1000 steps with 4000 atoms Performance: 4.136 ns/day, 5.803 hours/ns, 47.866 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.481 | 20.481 | 20.481 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1191 | 0.1191 | 0.1191 | 0.0 | 0.57 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27294 | 0.27294 | 0.27294 | 0.0 | 1.31 Other | | 0.01858 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564990 ave 564990 max 564990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564990 Ave neighs/atom = 141.248 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.844579496651, Press = -0.777083177577083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13856.596 -13856.596 -14009.536 -14009.536 295.87221 295.87221 47766.893 47766.893 1883.0081 1883.0081 37000 -13854.824 -13854.824 -14007.095 -14007.095 294.5779 294.5779 47868.499 47868.499 -836.54808 -836.54808 Loop time of 18.3666 on 1 procs for 1000 steps with 4000 atoms Performance: 4.704 ns/day, 5.102 hours/ns, 54.447 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.004 | 18.004 | 18.004 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091187 | 0.091187 | 0.091187 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25248 | 0.25248 | 0.25248 | 0.0 | 1.37 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565816 ave 565816 max 565816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565816 Ave neighs/atom = 141.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.825731421284, Press = -1.16104863723211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13854.824 -13854.824 -14007.095 -14007.095 294.5779 294.5779 47868.499 47868.499 -836.54808 -836.54808 38000 -13860.122 -13860.122 -14010.137 -14010.137 290.21313 290.21313 47792.155 47792.155 1100.0708 1100.0708 Loop time of 20.254 on 1 procs for 1000 steps with 4000 atoms Performance: 4.266 ns/day, 5.626 hours/ns, 49.373 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.788 | 19.788 | 19.788 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063977 | 0.063977 | 0.063977 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35737 | 0.35737 | 0.35737 | 0.0 | 1.76 Other | | 0.04437 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565154 ave 565154 max 565154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565154 Ave neighs/atom = 141.288 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.813576212731, Press = -0.408538772410357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13860.122 -13860.122 -14010.137 -14010.137 290.21313 290.21313 47792.155 47792.155 1100.0708 1100.0708 39000 -13855.562 -13855.562 -14007.951 -14007.951 294.8076 294.8076 47871.039 47871.039 -938.21863 -938.21863 Loop time of 20.4212 on 1 procs for 1000 steps with 4000 atoms Performance: 4.231 ns/day, 5.673 hours/ns, 48.969 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.912 | 19.912 | 19.912 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13477 | 0.13477 | 0.13477 | 0.0 | 0.66 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34292 | 0.34292 | 0.34292 | 0.0 | 1.68 Other | | 0.03179 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565224 ave 565224 max 565224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565224 Ave neighs/atom = 141.306 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.822534908443, Press = -2.21267161829168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13855.562 -13855.562 -14007.951 -14007.951 294.8076 294.8076 47871.039 47871.039 -938.21863 -938.21863 40000 -13857.972 -13857.972 -14007.099 -14007.099 288.49702 288.49702 47828.896 47828.896 263.28441 263.28441 Loop time of 20.2196 on 1 procs for 1000 steps with 4000 atoms Performance: 4.273 ns/day, 5.617 hours/ns, 49.457 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.777 | 19.777 | 19.777 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.124 | 0.124 | 0.124 | 0.0 | 0.61 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28668 | 0.28668 | 0.28668 | 0.0 | 1.42 Other | | 0.03178 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565054 ave 565054 max 565054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565054 Ave neighs/atom = 141.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.832556899235, Press = 0.813853462731539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13857.972 -13857.972 -14007.099 -14007.099 288.49702 288.49702 47828.896 47828.896 263.28441 263.28441 41000 -13856.459 -13856.459 -14009.149 -14009.149 295.3903 295.3903 47824.534 47824.534 274.14241 274.14241 Loop time of 17.9038 on 1 procs for 1000 steps with 4000 atoms Performance: 4.826 ns/day, 4.973 hours/ns, 55.854 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.451 | 17.451 | 17.451 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11769 | 0.11769 | 0.11769 | 0.0 | 0.66 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2909 | 0.2909 | 0.2909 | 0.0 | 1.62 Other | | 0.04466 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565362 ave 565362 max 565362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565362 Ave neighs/atom = 141.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.816292353985, Press = -2.62866100101116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13856.459 -13856.459 -14009.149 -14009.149 295.3903 295.3903 47824.534 47824.534 274.14241 274.14241 42000 -13859.754 -13859.754 -14010.406 -14010.406 291.44534 291.44534 47864.25 47864.25 -1070.0421 -1070.0421 Loop time of 18.2995 on 1 procs for 1000 steps with 4000 atoms Performance: 4.721 ns/day, 5.083 hours/ns, 54.646 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.926 | 17.926 | 17.926 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064222 | 0.064222 | 0.064222 | 0.0 | 0.35 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27763 | 0.27763 | 0.27763 | 0.0 | 1.52 Other | | 0.03145 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565454 ave 565454 max 565454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565454 Ave neighs/atom = 141.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.792077925164, Press = -0.0710678178767542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13859.754 -13859.754 -14010.406 -14010.406 291.44534 291.44534 47864.25 47864.25 -1070.0421 -1070.0421 43000 -13857.33 -13857.33 -14010.001 -14010.001 295.35259 295.35259 47806.241 47806.241 754.53258 754.53258 Loop time of 20.1021 on 1 procs for 1000 steps with 4000 atoms Performance: 4.298 ns/day, 5.584 hours/ns, 49.746 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.701 | 19.701 | 19.701 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11089 | 0.11089 | 0.11089 | 0.0 | 0.55 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.25639 | 0.25639 | 0.25639 | 0.0 | 1.28 Other | | 0.03418 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565078 ave 565078 max 565078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565078 Ave neighs/atom = 141.269 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.763833421094, Press = -1.51053315866736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13857.33 -13857.33 -14010.001 -14010.001 295.35259 295.35259 47806.241 47806.241 754.53258 754.53258 44000 -13856.128 -13856.128 -14008.307 -14008.307 294.3999 294.3999 47871.764 47871.764 -1071.7192 -1071.7192 Loop time of 20.3142 on 1 procs for 1000 steps with 4000 atoms Performance: 4.253 ns/day, 5.643 hours/ns, 49.227 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.75 | 19.75 | 19.75 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17388 | 0.17388 | 0.17388 | 0.0 | 0.86 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.35039 | 0.35039 | 0.35039 | 0.0 | 1.72 Other | | 0.03996 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565502 ave 565502 max 565502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565502 Ave neighs/atom = 141.375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.697731319551, Press = -0.396419022977495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13856.128 -13856.128 -14008.307 -14008.307 294.3999 294.3999 47871.764 47871.764 -1071.7192 -1071.7192 45000 -13857.179 -13857.179 -14009.663 -14009.663 294.9911 294.9911 47789.518 47789.518 1270.531 1270.531 Loop time of 19.2109 on 1 procs for 1000 steps with 4000 atoms Performance: 4.497 ns/day, 5.336 hours/ns, 52.054 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.715 | 18.715 | 18.715 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064162 | 0.064162 | 0.064162 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38695 | 0.38695 | 0.38695 | 0.0 | 2.01 Other | | 0.04446 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565264 ave 565264 max 565264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565264 Ave neighs/atom = 141.316 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.658356685437, Press = -0.976200523649428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13857.179 -13857.179 -14009.663 -14009.663 294.9911 294.9911 47789.518 47789.518 1270.531 1270.531 46000 -13850.485 -13850.485 -14005.188 -14005.188 299.2825 299.2825 47934.73 47934.73 -2489.1376 -2489.1376 Loop time of 18.46 on 1 procs for 1000 steps with 4000 atoms Performance: 4.680 ns/day, 5.128 hours/ns, 54.171 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.1 | 18.1 | 18.1 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077216 | 0.077216 | 0.077216 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26423 | 0.26423 | 0.26423 | 0.0 | 1.43 Other | | 0.01847 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565272 ave 565272 max 565272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565272 Ave neighs/atom = 141.318 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.641728287162, Press = -1.44040851465302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13850.485 -13850.485 -14005.188 -14005.188 299.2825 299.2825 47934.73 47934.73 -2489.1376 -2489.1376 47000 -13857.751 -13857.751 -14007.139 -14007.139 289.00143 289.00143 47768.258 47768.258 2050.7505 2050.7505 Loop time of 20.9485 on 1 procs for 1000 steps with 4000 atoms Performance: 4.124 ns/day, 5.819 hours/ns, 47.736 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.522 | 20.522 | 20.522 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10369 | 0.10369 | 0.10369 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30418 | 0.30418 | 0.30418 | 0.0 | 1.45 Other | | 0.01855 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564692 ave 564692 max 564692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564692 Ave neighs/atom = 141.173 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.652190499873, Press = 0.149993022651566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13857.751 -13857.751 -14007.139 -14007.139 289.00143 289.00143 47768.258 47768.258 2050.7505 2050.7505 48000 -13857.726 -13857.726 -14007.352 -14007.352 289.4602 289.4602 47866.95 47866.95 -825.39348 -825.39348 Loop time of 20.5581 on 1 procs for 1000 steps with 4000 atoms Performance: 4.203 ns/day, 5.711 hours/ns, 48.643 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.157 | 20.157 | 20.157 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065168 | 0.065168 | 0.065168 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27888 | 0.27888 | 0.27888 | 0.0 | 1.36 Other | | 0.05753 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565816 ave 565816 max 565816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565816 Ave neighs/atom = 141.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.63710981886, Press = -1.37642222811601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13857.726 -13857.726 -14007.352 -14007.352 289.4602 289.4602 47866.95 47866.95 -825.39348 -825.39348 49000 -13852.448 -13852.448 -14005.803 -14005.803 296.6752 296.6752 47823.184 47823.184 684.69632 684.69632 Loop time of 19.9049 on 1 procs for 1000 steps with 4000 atoms Performance: 4.341 ns/day, 5.529 hours/ns, 50.239 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.495 | 19.495 | 19.495 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077705 | 0.077705 | 0.077705 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28731 | 0.28731 | 0.28731 | 0.0 | 1.44 Other | | 0.04479 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565194 ave 565194 max 565194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565194 Ave neighs/atom = 141.298 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.636569739552, Press = -0.155350604922198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13852.448 -13852.448 -14005.803 -14005.803 296.6752 296.6752 47823.184 47823.184 684.69632 684.69632 50000 -13860.472 -13860.472 -14012.81 -14012.81 294.70831 294.70831 47822.61 47822.61 -81.70699 -81.70699 Loop time of 18.7695 on 1 procs for 1000 steps with 4000 atoms Performance: 4.603 ns/day, 5.214 hours/ns, 53.278 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.362 | 18.362 | 18.362 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079793 | 0.079793 | 0.079793 | 0.0 | 0.43 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.30951 | 0.30951 | 0.30951 | 0.0 | 1.65 Other | | 0.0185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565528 ave 565528 max 565528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565528 Ave neighs/atom = 141.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.632547145086, Press = -1.46300645666207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13860.472 -13860.472 -14012.81 -14012.81 294.70831 294.70831 47822.61 47822.61 -81.70699 -81.70699 51000 -13854.928 -13854.928 -14007.151 -14007.151 294.48727 294.48727 47849.279 47849.279 -275.05374 -275.05374 Loop time of 17.7481 on 1 procs for 1000 steps with 4000 atoms Performance: 4.868 ns/day, 4.930 hours/ns, 56.344 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.411 | 17.411 | 17.411 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064368 | 0.064368 | 0.064368 | 0.0 | 0.36 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.24152 | 0.24152 | 0.24152 | 0.0 | 1.36 Other | | 0.0316 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565052 ave 565052 max 565052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565052 Ave neighs/atom = 141.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.600144153583, Press = -0.408454291717259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13854.928 -13854.928 -14007.151 -14007.151 294.48727 294.48727 47849.279 47849.279 -275.05374 -275.05374 52000 -13862.262 -13862.262 -14010.692 -14010.692 287.14757 287.14757 47799.656 47799.656 732.17047 732.17047 Loop time of 20.7657 on 1 procs for 1000 steps with 4000 atoms Performance: 4.161 ns/day, 5.768 hours/ns, 48.156 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.335 | 20.335 | 20.335 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077523 | 0.077523 | 0.077523 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.335 | 0.335 | 0.335 | 0.0 | 1.61 Other | | 0.01853 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565252 ave 565252 max 565252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565252 Ave neighs/atom = 141.313 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.553877293818, Press = -1.53115071726912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13862.262 -13862.262 -14010.692 -14010.692 287.14757 287.14757 47799.656 47799.656 732.17047 732.17047 53000 -13856.33 -13856.33 -14007.316 -14007.316 292.09341 292.09341 47878.896 47878.896 -1198.6454 -1198.6454 Loop time of 19.8975 on 1 procs for 1000 steps with 4000 atoms Performance: 4.342 ns/day, 5.527 hours/ns, 50.258 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.496 | 19.496 | 19.496 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09993 | 0.09993 | 0.09993 | 0.0 | 0.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27038 | 0.27038 | 0.27038 | 0.0 | 1.36 Other | | 0.0316 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565526 ave 565526 max 565526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565526 Ave neighs/atom = 141.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.547647675579, Press = -0.506567798461676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13856.33 -13856.33 -14007.316 -14007.316 292.09341 292.09341 47878.896 47878.896 -1198.6454 -1198.6454 54000 -13851.554 -13851.554 -14005.664 -14005.664 298.13569 298.13569 47783.489 47783.489 1859.4439 1859.4439 Loop time of 19.2507 on 1 procs for 1000 steps with 4000 atoms Performance: 4.488 ns/day, 5.347 hours/ns, 51.946 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.87 | 18.87 | 18.87 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094052 | 0.094052 | 0.094052 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26844 | 0.26844 | 0.26844 | 0.0 | 1.39 Other | | 0.0185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565114 ave 565114 max 565114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565114 Ave neighs/atom = 141.279 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.559874005659, Press = -0.244722632636838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13851.554 -13851.554 -14005.664 -14005.664 298.13569 298.13569 47783.489 47783.489 1859.4439 1859.4439 55000 -13857.781 -13857.781 -14008.606 -14008.606 291.78033 291.78033 47869.548 47869.548 -1039.9782 -1039.9782 Loop time of 19.8447 on 1 procs for 1000 steps with 4000 atoms Performance: 4.354 ns/day, 5.512 hours/ns, 50.391 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.443 | 19.443 | 19.443 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099077 | 0.099077 | 0.099077 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26938 | 0.26938 | 0.26938 | 0.0 | 1.36 Other | | 0.0336 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565932 ave 565932 max 565932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565932 Ave neighs/atom = 141.483 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.579007468782, Press = -1.40415835100682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13857.781 -13857.781 -14008.606 -14008.606 291.78033 291.78033 47869.548 47869.548 -1039.9782 -1039.9782 56000 -13856.488 -13856.488 -14007.959 -14007.959 293.03117 293.03117 47815.284 47815.284 659.66717 659.66717 Loop time of 21.125 on 1 procs for 1000 steps with 4000 atoms Performance: 4.090 ns/day, 5.868 hours/ns, 47.337 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.738 | 20.738 | 20.738 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064572 | 0.064572 | 0.064572 | 0.0 | 0.31 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.26472 | 0.26472 | 0.26472 | 0.0 | 1.25 Other | | 0.05745 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565158 ave 565158 max 565158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565158 Ave neighs/atom = 141.29 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.597231337968, Press = -0.0190674455406449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13856.488 -13856.488 -14007.959 -14007.959 293.03117 293.03117 47815.284 47815.284 659.66717 659.66717 57000 -13855.05 -13855.05 -14007.773 -14007.773 295.45358 295.45358 47831.434 47831.434 203.3766 203.3766 Loop time of 22.0841 on 1 procs for 1000 steps with 4000 atoms Performance: 3.912 ns/day, 6.134 hours/ns, 45.282 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.626 | 21.626 | 21.626 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098188 | 0.098188 | 0.098188 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34165 | 0.34165 | 0.34165 | 0.0 | 1.55 Other | | 0.01856 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565490 ave 565490 max 565490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565490 Ave neighs/atom = 141.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.59096547483, Press = -1.61251718371862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13855.05 -13855.05 -14007.773 -14007.773 295.45358 295.45358 47831.434 47831.434 203.3766 203.3766 58000 -13857.416 -13857.416 -14009.864 -14009.864 294.92139 294.92139 47866.262 47866.262 -1052.2882 -1052.2882 Loop time of 20.011 on 1 procs for 1000 steps with 4000 atoms Performance: 4.318 ns/day, 5.559 hours/ns, 49.973 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.567 | 19.567 | 19.567 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11701 | 0.11701 | 0.11701 | 0.0 | 0.58 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.30749 | 0.30749 | 0.30749 | 0.0 | 1.54 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565428 ave 565428 max 565428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565428 Ave neighs/atom = 141.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.625482403077, Press = 0.083584724985618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13857.416 -13857.416 -14009.864 -14009.864 294.92139 294.92139 47866.262 47866.262 -1052.2882 -1052.2882 59000 -13853.083 -13853.083 -14007.368 -14007.368 298.47538 298.47538 47816.28 47816.28 760.98505 760.98505 Loop time of 20.6895 on 1 procs for 1000 steps with 4000 atoms Performance: 4.176 ns/day, 5.747 hours/ns, 48.334 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.341 | 20.341 | 20.341 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061273 | 0.061273 | 0.061273 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25879 | 0.25879 | 0.25879 | 0.0 | 1.25 Other | | 0.02843 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564996 ave 564996 max 564996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564996 Ave neighs/atom = 141.249 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.624713495616, Press = -1.00870107563139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13853.083 -13853.083 -14007.368 -14007.368 298.47538 298.47538 47816.28 47816.28 760.98505 760.98505 60000 -13858.366 -13858.366 -14007.552 -14007.552 288.61072 288.61072 47853.325 47853.325 -414.54008 -414.54008 Loop time of 18.6423 on 1 procs for 1000 steps with 4000 atoms Performance: 4.635 ns/day, 5.178 hours/ns, 53.641 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.227 | 18.227 | 18.227 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11641 | 0.11641 | 0.11641 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2474 | 0.2474 | 0.2474 | 0.0 | 1.33 Other | | 0.05172 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565542 ave 565542 max 565542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565542 Ave neighs/atom = 141.386 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.61724869789, Press = -0.583448809561244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13858.366 -13858.366 -14007.552 -14007.552 288.61072 288.61072 47853.325 47853.325 -414.54008 -414.54008 61000 -13856.592 -13856.592 -14009.822 -14009.822 296.4334 296.4334 47833.244 47833.244 31.831272 31.831272 Loop time of 19.1618 on 1 procs for 1000 steps with 4000 atoms Performance: 4.509 ns/day, 5.323 hours/ns, 52.187 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.775 | 18.775 | 18.775 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096855 | 0.096855 | 0.096855 | 0.0 | 0.51 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.27107 | 0.27107 | 0.27107 | 0.0 | 1.41 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565052 ave 565052 max 565052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565052 Ave neighs/atom = 141.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.603508908957, Press = -0.627220614435969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13856.592 -13856.592 -14009.822 -14009.822 296.4334 296.4334 47833.244 47833.244 31.831272 31.831272 62000 -13857.994 -13857.994 -14007.892 -14007.892 289.98803 289.98803 47838.962 47838.962 -121.42708 -121.42708 Loop time of 20.0572 on 1 procs for 1000 steps with 4000 atoms Performance: 4.308 ns/day, 5.571 hours/ns, 49.857 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.67 | 19.67 | 19.67 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095504 | 0.095504 | 0.095504 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24665 | 0.24665 | 0.24665 | 0.0 | 1.23 Other | | 0.04463 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565076 ave 565076 max 565076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565076 Ave neighs/atom = 141.269 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.567918639699, Press = -0.551520586950807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13857.994 -13857.994 -14007.892 -14007.892 289.98803 289.98803 47838.962 47838.962 -121.42708 -121.42708 63000 -13855.904 -13855.904 -14007.189 -14007.189 292.67188 292.67188 47836.3 47836.3 149.64399 149.64399 Loop time of 18.3771 on 1 procs for 1000 steps with 4000 atoms Performance: 4.702 ns/day, 5.105 hours/ns, 54.416 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.001 | 18.001 | 18.001 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06425 | 0.06425 | 0.06425 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26746 | 0.26746 | 0.26746 | 0.0 | 1.46 Other | | 0.04449 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565414 ave 565414 max 565414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565414 Ave neighs/atom = 141.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.566537162882, Press = -0.495625430895692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13855.904 -13855.904 -14007.189 -14007.189 292.67188 292.67188 47836.3 47836.3 149.64399 149.64399 64000 -13860.606 -13860.606 -14011.607 -14011.607 292.12194 292.12194 47826.189 47826.189 -7.2628549 -7.2628549 Loop time of 21.1935 on 1 procs for 1000 steps with 4000 atoms Performance: 4.077 ns/day, 5.887 hours/ns, 47.184 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.771 | 20.771 | 20.771 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10695 | 0.10695 | 0.10695 | 0.0 | 0.50 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27102 | 0.27102 | 0.27102 | 0.0 | 1.28 Other | | 0.04484 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565240 ave 565240 max 565240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565240 Ave neighs/atom = 141.31 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.551863936928, Press = -0.74756983271096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13860.606 -13860.606 -14011.607 -14011.607 292.12194 292.12194 47826.189 47826.189 -7.2628549 -7.2628549 65000 -13857.356 -13857.356 -14006.714 -14006.714 288.94324 288.94324 47873.868 47873.868 -993.04002 -993.04002 Loop time of 18.9487 on 1 procs for 1000 steps with 4000 atoms Performance: 4.560 ns/day, 5.264 hours/ns, 52.774 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.476 | 18.476 | 18.476 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11595 | 0.11595 | 0.11595 | 0.0 | 0.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32785 | 0.32785 | 0.32785 | 0.0 | 1.73 Other | | 0.02858 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565110 ave 565110 max 565110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565110 Ave neighs/atom = 141.278 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.551463290834, Press = -0.529778081697285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13857.356 -13857.356 -14006.714 -14006.714 288.94324 288.94324 47873.868 47873.868 -993.04002 -993.04002 66000 -13858.131 -13858.131 -14008.994 -14008.994 291.85401 291.85401 47754.301 47754.301 2300.2148 2300.2148 Loop time of 19.0083 on 1 procs for 1000 steps with 4000 atoms Performance: 4.545 ns/day, 5.280 hours/ns, 52.608 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.637 | 18.637 | 18.637 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091205 | 0.091205 | 0.091205 | 0.0 | 0.48 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25898 | 0.25898 | 0.25898 | 0.0 | 1.36 Other | | 0.02099 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565276 ave 565276 max 565276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565276 Ave neighs/atom = 141.319 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.554518931232, Press = -0.801895520090351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13858.131 -13858.131 -14008.994 -14008.994 291.85401 291.85401 47754.301 47754.301 2300.2148 2300.2148 67000 -13853.537 -13853.537 -14005.071 -14005.071 293.15125 293.15125 47922.387 47922.387 -2231.9614 -2231.9614 Loop time of 19.5696 on 1 procs for 1000 steps with 4000 atoms Performance: 4.415 ns/day, 5.436 hours/ns, 51.100 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.21 | 19.21 | 19.21 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1141 | 0.1141 | 0.1141 | 0.0 | 0.58 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22659 | 0.22659 | 0.22659 | 0.0 | 1.16 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565990 ave 565990 max 565990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565990 Ave neighs/atom = 141.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.570118379472, Press = -0.784661571476364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13853.537 -13853.537 -14005.071 -14005.071 293.15125 293.15125 47922.387 47922.387 -2231.9614 -2231.9614 68000 -13856.371 -13856.371 -14007.1 -14007.1 291.59637 291.59637 47786.223 47786.223 1533.2741 1533.2741 Loop time of 19.9169 on 1 procs for 1000 steps with 4000 atoms Performance: 4.338 ns/day, 5.532 hours/ns, 50.209 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.509 | 19.509 | 19.509 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078324 | 0.078324 | 0.078324 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30562 | 0.30562 | 0.30562 | 0.0 | 1.53 Other | | 0.02424 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565158 ave 565158 max 565158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565158 Ave neighs/atom = 141.29 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.566093692724, Press = -0.113389336492668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13856.371 -13856.371 -14007.1 -14007.1 291.59637 291.59637 47786.223 47786.223 1533.2741 1533.2741 69000 -13860.731 -13860.731 -14009.259 -14009.259 287.33784 287.33784 47844.47 47844.47 -471.03072 -471.03072 Loop time of 19.9485 on 1 procs for 1000 steps with 4000 atoms Performance: 4.331 ns/day, 5.541 hours/ns, 50.129 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.582 | 19.582 | 19.582 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090193 | 0.090193 | 0.090193 | 0.0 | 0.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24479 | 0.24479 | 0.24479 | 0.0 | 1.23 Other | | 0.03142 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565692 ave 565692 max 565692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565692 Ave neighs/atom = 141.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.572871860314, Press = -1.06636146841424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13860.731 -13860.731 -14009.259 -14009.259 287.33784 287.33784 47844.47 47844.47 -471.03072 -471.03072 70000 -13855.331 -13855.331 -14008.226 -14008.226 295.78577 295.78577 47841.671 47841.671 -131.32332 -131.32332 Loop time of 20.4499 on 1 procs for 1000 steps with 4000 atoms Performance: 4.225 ns/day, 5.681 hours/ns, 48.900 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.021 | 20.021 | 20.021 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11215 | 0.11215 | 0.11215 | 0.0 | 0.55 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29819 | 0.29819 | 0.29819 | 0.0 | 1.46 Other | | 0.01873 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565518 ave 565518 max 565518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565518 Ave neighs/atom = 141.38 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.5556358643, Press = 0.162193960068339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13855.331 -13855.331 -14008.226 -14008.226 295.78577 295.78577 47841.671 47841.671 -131.32332 -131.32332 71000 -13860.709 -13860.709 -14010.451 -14010.451 289.68604 289.68604 47817.263 47817.263 255.73299 255.73299 Loop time of 18.0589 on 1 procs for 1000 steps with 4000 atoms Performance: 4.784 ns/day, 5.016 hours/ns, 55.374 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.628 | 17.628 | 17.628 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065396 | 0.065396 | 0.065396 | 0.0 | 0.36 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.3031 | 0.3031 | 0.3031 | 0.0 | 1.68 Other | | 0.06209 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565322 ave 565322 max 565322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565322 Ave neighs/atom = 141.331 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.532302607978, Press = -1.44389745134844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13860.709 -13860.709 -14010.451 -14010.451 289.68604 289.68604 47817.263 47817.263 255.73299 255.73299 72000 -13854.033 -13854.033 -14007.981 -14007.981 297.82273 297.82273 47899.662 47899.662 -1842.0193 -1842.0193 Loop time of 15.7716 on 1 procs for 1000 steps with 4000 atoms Performance: 5.478 ns/day, 4.381 hours/ns, 63.405 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.458 | 15.458 | 15.458 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063979 | 0.063979 | 0.063979 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23073 | 0.23073 | 0.23073 | 0.0 | 1.46 Other | | 0.01848 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565344 ave 565344 max 565344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565344 Ave neighs/atom = 141.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.503420297655, Press = 0.19639149346887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13854.033 -13854.033 -14007.981 -14007.981 297.82273 297.82273 47899.662 47899.662 -1842.0193 -1842.0193 73000 -13860.273 -13860.273 -14011.784 -14011.784 293.109 293.109 47803.715 47803.715 607.46218 607.46218 Loop time of 18.2254 on 1 procs for 1000 steps with 4000 atoms Performance: 4.741 ns/day, 5.063 hours/ns, 54.868 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.867 | 17.867 | 17.867 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051527 | 0.051527 | 0.051527 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27534 | 0.27534 | 0.27534 | 0.0 | 1.51 Other | | 0.03103 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565158 ave 565158 max 565158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565158 Ave neighs/atom = 141.29 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.499027315369, Press = -0.640103625939135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13860.273 -13860.273 -14011.784 -14011.784 293.109 293.109 47803.715 47803.715 607.46218 607.46218 74000 -13855.165 -13855.165 -14005.949 -14005.949 291.70031 291.70031 47856.134 47856.134 -365.54009 -365.54009 Loop time of 20.4578 on 1 procs for 1000 steps with 4000 atoms Performance: 4.223 ns/day, 5.683 hours/ns, 48.881 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.029 | 20.029 | 20.029 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10588 | 0.10588 | 0.10588 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29093 | 0.29093 | 0.29093 | 0.0 | 1.42 Other | | 0.03172 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565436 ave 565436 max 565436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565436 Ave neighs/atom = 141.359 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.477886343133, Press = -0.558373238760793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13855.165 -13855.165 -14005.949 -14005.949 291.70031 291.70031 47856.134 47856.134 -365.54009 -365.54009 75000 -13862.826 -13862.826 -14010.273 -14010.273 285.24676 285.24676 47806.998 47806.998 531.76783 531.76783 Loop time of 18.9065 on 1 procs for 1000 steps with 4000 atoms Performance: 4.570 ns/day, 5.252 hours/ns, 52.892 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.487 | 18.487 | 18.487 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10236 | 0.10236 | 0.10236 | 0.0 | 0.54 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.28863 | 0.28863 | 0.28863 | 0.0 | 1.53 Other | | 0.02892 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565250 ave 565250 max 565250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565250 Ave neighs/atom = 141.312 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.454342895131, Press = -0.488679161657422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13862.826 -13862.826 -14010.273 -14010.273 285.24676 285.24676 47806.998 47806.998 531.76783 531.76783 76000 -13854.342 -13854.342 -14010.009 -14010.009 301.14715 301.14715 47854.275 47854.275 -676.09892 -676.09892 Loop time of 17.5258 on 1 procs for 1000 steps with 4000 atoms Performance: 4.930 ns/day, 4.868 hours/ns, 57.059 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.177 | 17.177 | 17.177 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090122 | 0.090122 | 0.090122 | 0.0 | 0.51 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.21392 | 0.21392 | 0.21392 | 0.0 | 1.22 Other | | 0.04476 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565610 ave 565610 max 565610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565610 Ave neighs/atom = 141.403 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.437111938031, Press = -0.867552241412135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13854.342 -13854.342 -14010.009 -14010.009 301.14715 301.14715 47854.275 47854.275 -676.09892 -676.09892 77000 -13854.112 -13854.112 -14007.104 -14007.104 295.97317 295.97317 47840.44 47840.44 63.423008 63.423008 Loop time of 15.6583 on 1 procs for 1000 steps with 4000 atoms Performance: 5.518 ns/day, 4.350 hours/ns, 63.864 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.379 | 15.379 | 15.379 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074186 | 0.074186 | 0.074186 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18656 | 0.18656 | 0.18656 | 0.0 | 1.19 Other | | 0.01875 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564972 ave 564972 max 564972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564972 Ave neighs/atom = 141.243 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.442459071936, Press = -0.078519277504513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13854.112 -13854.112 -14007.104 -14007.104 295.97317 295.97317 47840.44 47840.44 63.423008 63.423008 78000 -13855.628 -13855.628 -14008.172 -14008.172 295.10595 295.10595 47825.715 47825.715 260.28124 260.28124 Loop time of 16.2236 on 1 procs for 1000 steps with 4000 atoms Performance: 5.326 ns/day, 4.507 hours/ns, 61.638 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.942 | 15.942 | 15.942 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064563 | 0.064563 | 0.064563 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1839 | 0.1839 | 0.1839 | 0.0 | 1.13 Other | | 0.03302 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565328 ave 565328 max 565328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565328 Ave neighs/atom = 141.332 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.451264159723, Press = -0.831238239402003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13855.628 -13855.628 -14008.172 -14008.172 295.10595 295.10595 47825.715 47825.715 260.28124 260.28124 79000 -13857.315 -13857.315 -14007.746 -14007.746 291.01808 291.01808 47877.073 47877.073 -1222.2506 -1222.2506 Loop time of 17.212 on 1 procs for 1000 steps with 4000 atoms Performance: 5.020 ns/day, 4.781 hours/ns, 58.099 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.834 | 16.834 | 16.834 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077459 | 0.077459 | 0.077459 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26872 | 0.26872 | 0.26872 | 0.0 | 1.56 Other | | 0.03171 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565528 ave 565528 max 565528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565528 Ave neighs/atom = 141.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.471839725308, Press = -0.107492988009767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13857.315 -13857.315 -14007.746 -14007.746 291.01808 291.01808 47877.073 47877.073 -1222.2506 -1222.2506 80000 -13854.932 -13854.932 -14007.202 -14007.202 294.57704 294.57704 47755.346 47755.346 2507.3109 2507.3109 Loop time of 17.309 on 1 procs for 1000 steps with 4000 atoms Performance: 4.992 ns/day, 4.808 hours/ns, 57.773 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.929 | 16.929 | 16.929 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078395 | 0.078395 | 0.078395 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25644 | 0.25644 | 0.25644 | 0.0 | 1.48 Other | | 0.04554 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565078 ave 565078 max 565078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565078 Ave neighs/atom = 141.269 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.474180343885, Press = -0.755842314431508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13854.932 -13854.932 -14007.202 -14007.202 294.57704 294.57704 47755.346 47755.346 2507.3109 2507.3109 81000 -13858.518 -13858.518 -14008.855 -14008.855 290.83776 290.83776 47889.624 47889.624 -1627.7647 -1627.7647 Loop time of 17.3618 on 1 procs for 1000 steps with 4000 atoms Performance: 4.976 ns/day, 4.823 hours/ns, 57.598 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.981 | 16.981 | 16.981 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064728 | 0.064728 | 0.064728 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28408 | 0.28408 | 0.28408 | 0.0 | 1.64 Other | | 0.03186 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565818 ave 565818 max 565818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565818 Ave neighs/atom = 141.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.478707980772, Press = -0.479629699845572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13858.518 -13858.518 -14008.855 -14008.855 290.83776 290.83776 47889.624 47889.624 -1627.7647 -1627.7647 82000 -13852.37 -13852.37 -14007.184 -14007.184 299.4987 299.4987 47817.839 47817.839 708.36717 708.36717 Loop time of 14.8618 on 1 procs for 1000 steps with 4000 atoms Performance: 5.814 ns/day, 4.128 hours/ns, 67.287 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.529 | 14.529 | 14.529 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06424 | 0.06424 | 0.06424 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25043 | 0.25043 | 0.25043 | 0.0 | 1.69 Other | | 0.01854 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564588 ave 564588 max 564588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564588 Ave neighs/atom = 141.147 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.492374274861, Press = -0.328418903366898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13852.37 -13852.37 -14007.184 -14007.184 299.4987 299.4987 47817.839 47817.839 708.36717 708.36717 83000 -13854.497 -13854.497 -14008.038 -14008.038 297.03522 297.03522 47864.818 47864.818 -763.24498 -763.24498 Loop time of 15.0734 on 1 procs for 1000 steps with 4000 atoms Performance: 5.732 ns/day, 4.187 hours/ns, 66.342 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.755 | 14.755 | 14.755 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079482 | 0.079482 | 0.079482 | 0.0 | 0.53 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.20851 | 0.20851 | 0.20851 | 0.0 | 1.38 Other | | 0.03046 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565410 ave 565410 max 565410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565410 Ave neighs/atom = 141.352 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.479405631976, Press = -0.624800036165382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13854.497 -13854.497 -14008.038 -14008.038 297.03522 297.03522 47864.818 47864.818 -763.24498 -763.24498 84000 -13853.488 -13853.488 -14008.718 -14008.718 300.30208 300.30208 47834.509 47834.509 34.080706 34.080706 Loop time of 15.0561 on 1 procs for 1000 steps with 4000 atoms Performance: 5.739 ns/day, 4.182 hours/ns, 66.418 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.727 | 14.727 | 14.727 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082202 | 0.082202 | 0.082202 | 0.0 | 0.55 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.22811 | 0.22811 | 0.22811 | 0.0 | 1.52 Other | | 0.01854 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565030 ave 565030 max 565030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565030 Ave neighs/atom = 141.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.464914463829, Press = 0.121562974506263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13853.488 -13853.488 -14008.718 -14008.718 300.30208 300.30208 47834.509 47834.509 34.080706 34.080706 85000 -13856.863 -13856.863 -14009.571 -14009.571 295.42468 295.42468 47811.445 47811.445 640.0082 640.0082 Loop time of 15.0288 on 1 procs for 1000 steps with 4000 atoms Performance: 5.749 ns/day, 4.175 hours/ns, 66.539 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.671 | 14.671 | 14.671 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093307 | 0.093307 | 0.093307 | 0.0 | 0.62 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23304 | 0.23304 | 0.23304 | 0.0 | 1.55 Other | | 0.03161 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565496 ave 565496 max 565496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565496 Ave neighs/atom = 141.374 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.486424010565, Press = -1.39019959257891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13856.863 -13856.863 -14009.571 -14009.571 295.42468 295.42468 47811.445 47811.445 640.0082 640.0082 86000 -13851.708 -13851.708 -14005.872 -14005.872 298.23911 298.23911 47892.448 47892.448 -1368.5525 -1368.5525 Loop time of 14.3237 on 1 procs for 1000 steps with 4000 atoms Performance: 6.032 ns/day, 3.979 hours/ns, 69.815 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.956 | 13.956 | 13.956 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091039 | 0.091039 | 0.091039 | 0.0 | 0.64 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25743 | 0.25743 | 0.25743 | 0.0 | 1.80 Other | | 0.01871 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565044 ave 565044 max 565044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565044 Ave neighs/atom = 141.261 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.496830272725, Press = 0.236990304772985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13851.708 -13851.708 -14005.872 -14005.872 298.23911 298.23911 47892.448 47892.448 -1368.5525 -1368.5525 87000 -13859.453 -13859.453 -14010.536 -14010.536 292.28144 292.28144 47801.636 47801.636 760.98627 760.98627 Loop time of 14.2932 on 1 procs for 1000 steps with 4000 atoms Performance: 6.045 ns/day, 3.970 hours/ns, 69.963 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.002 | 14.002 | 14.002 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065857 | 0.065857 | 0.065857 | 0.0 | 0.46 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20677 | 0.20677 | 0.20677 | 0.0 | 1.45 Other | | 0.01865 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565024 ave 565024 max 565024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565024 Ave neighs/atom = 141.256 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.511315109977, Press = -0.492896154295958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13859.453 -13859.453 -14010.536 -14010.536 292.28144 292.28144 47801.636 47801.636 760.98627 760.98627 88000 -13858.176 -13858.176 -14011.386 -14011.386 296.39515 296.39515 47859.604 47859.604 -1008.4972 -1008.4972 Loop time of 12.9861 on 1 procs for 1000 steps with 4000 atoms Performance: 6.653 ns/day, 3.607 hours/ns, 77.006 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.744 | 12.744 | 12.744 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051272 | 0.051272 | 0.051272 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17292 | 0.17292 | 0.17292 | 0.0 | 1.33 Other | | 0.01829 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565300 ave 565300 max 565300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565300 Ave neighs/atom = 141.325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.511164441293, Press = -0.568385624243002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13858.176 -13858.176 -14011.386 -14011.386 296.39515 296.39515 47859.604 47859.604 -1008.4972 -1008.4972 89000 -13858.328 -13858.328 -14005.968 -14005.968 285.61991 285.61991 47808.973 47808.973 953.60075 953.60075 Loop time of 14.4016 on 1 procs for 1000 steps with 4000 atoms Performance: 5.999 ns/day, 4.000 hours/ns, 69.437 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.067 | 14.067 | 14.067 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057857 | 0.057857 | 0.057857 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2581 | 0.2581 | 0.2581 | 0.0 | 1.79 Other | | 0.01817 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565130 ave 565130 max 565130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565130 Ave neighs/atom = 141.282 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.492811733275, Press = -0.0744453119332131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13858.328 -13858.328 -14005.968 -14005.968 285.61991 285.61991 47808.973 47808.973 953.60075 953.60075 90000 -13859.401 -13859.401 -14013.139 -14013.139 297.41513 297.41513 47853.158 47853.158 -985.74615 -985.74615 Loop time of 12.7881 on 1 procs for 1000 steps with 4000 atoms Performance: 6.756 ns/day, 3.552 hours/ns, 78.198 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.522 | 12.522 | 12.522 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076688 | 0.076688 | 0.076688 | 0.0 | 0.60 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.17127 | 0.17127 | 0.17127 | 0.0 | 1.34 Other | | 0.01821 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565738 ave 565738 max 565738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565738 Ave neighs/atom = 141.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.489226528641, Press = -1.28576901816214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13859.401 -13859.401 -14013.139 -14013.139 297.41513 297.41513 47853.158 47853.158 -985.74615 -985.74615 91000 -13861.291 -13861.291 -14007.607 -14007.607 283.05638 283.05638 47863.459 47863.459 -870.39195 -870.39195 Loop time of 12.2227 on 1 procs for 1000 steps with 4000 atoms Performance: 7.069 ns/day, 3.395 hours/ns, 81.815 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.952 | 11.952 | 11.952 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051152 | 0.051152 | 0.051152 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20135 | 0.20135 | 0.20135 | 0.0 | 1.65 Other | | 0.01852 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565070 ave 565070 max 565070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565070 Ave neighs/atom = 141.268 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.485487121088, Press = 0.307651404121408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13861.291 -13861.291 -14007.607 -14007.607 283.05638 283.05638 47863.459 47863.459 -870.39195 -870.39195 92000 -13858.858 -13858.858 -14009.015 -14009.015 290.49028 290.49028 47792.279 47792.279 1157.9915 1157.9915 Loop time of 11.6164 on 1 procs for 1000 steps with 4000 atoms Performance: 7.438 ns/day, 3.227 hours/ns, 86.085 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.36 | 11.36 | 11.36 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051466 | 0.051466 | 0.051466 | 0.0 | 0.44 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.18654 | 0.18654 | 0.18654 | 0.0 | 1.61 Other | | 0.01859 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565160 ave 565160 max 565160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565160 Ave neighs/atom = 141.29 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.477038954571, Press = -0.496715407806442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13858.858 -13858.858 -14009.015 -14009.015 290.49028 290.49028 47792.279 47792.279 1157.9915 1157.9915 93000 -13856.808 -13856.808 -14007.31 -14007.31 291.15815 291.15815 47891.284 47891.284 -1613.9958 -1613.9958 Loop time of 11.6499 on 1 procs for 1000 steps with 4000 atoms Performance: 7.416 ns/day, 3.236 hours/ns, 85.838 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.392 | 11.392 | 11.392 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050694 | 0.050694 | 0.050694 | 0.0 | 0.44 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.18869 | 0.18869 | 0.18869 | 0.0 | 1.62 Other | | 0.01835 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565516 ave 565516 max 565516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565516 Ave neighs/atom = 141.379 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.465568376263, Press = -0.407796291104218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13856.808 -13856.808 -14007.31 -14007.31 291.15815 291.15815 47891.284 47891.284 -1613.9958 -1613.9958 94000 -13855.925 -13855.925 -14006.101 -14006.101 290.52511 290.52511 47768.953 47768.953 2133.0832 2133.0832 Loop time of 11.7167 on 1 procs for 1000 steps with 4000 atoms Performance: 7.374 ns/day, 3.255 hours/ns, 85.348 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.45 | 11.45 | 11.45 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05113 | 0.05113 | 0.05113 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1974 | 0.1974 | 0.1974 | 0.0 | 1.68 Other | | 0.01861 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188 ave 8188 max 8188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565320 ave 565320 max 565320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565320 Ave neighs/atom = 141.33 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.485871684148, Press = -0.291878216119179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13855.925 -13855.925 -14006.101 -14006.101 290.52511 290.52511 47768.953 47768.953 2133.0832 2133.0832 95000 -13855.746 -13855.746 -14008.77 -14008.77 296.03494 296.03494 47864.152 47864.152 -848.55339 -848.55339 Loop time of 11.6599 on 1 procs for 1000 steps with 4000 atoms Performance: 7.410 ns/day, 3.239 hours/ns, 85.764 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.413 | 11.413 | 11.413 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051214 | 0.051214 | 0.051214 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17681 | 0.17681 | 0.17681 | 0.0 | 1.52 Other | | 0.01871 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565870 ave 565870 max 565870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565870 Ave neighs/atom = 141.468 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.479655134643, Press = -0.565627194838296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13855.746 -13855.746 -14008.77 -14008.77 296.03494 296.03494 47864.152 47864.152 -848.55339 -848.55339 96000 -13857.354 -13857.354 -14009.949 -14009.949 295.20465 295.20465 47826.258 47826.258 181.30245 181.30245 Loop time of 11.7145 on 1 procs for 1000 steps with 4000 atoms Performance: 7.375 ns/day, 3.254 hours/ns, 85.364 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.473 | 11.473 | 11.473 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050221 | 0.050221 | 0.050221 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.17273 | 0.17273 | 0.17273 | 0.0 | 1.47 Other | | 0.01838 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564880 ave 564880 max 564880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564880 Ave neighs/atom = 141.22 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.501406592228, Press = -0.319368979129908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13857.354 -13857.354 -14009.949 -14009.949 295.20465 295.20465 47826.258 47826.258 181.30245 181.30245 97000 -13853.014 -13853.014 -14007.533 -14007.533 298.92682 298.92682 47855.916 47855.916 -415.49264 -415.49264 Loop time of 11.8495 on 1 procs for 1000 steps with 4000 atoms Performance: 7.291 ns/day, 3.292 hours/ns, 84.392 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.579 | 11.579 | 11.579 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051413 | 0.051413 | 0.051413 | 0.0 | 0.43 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.20032 | 0.20032 | 0.20032 | 0.0 | 1.69 Other | | 0.01902 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565004 ave 565004 max 565004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565004 Ave neighs/atom = 141.251 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.49978622299, Press = -0.43243104183787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13853.014 -13853.014 -14007.533 -14007.533 298.92682 298.92682 47855.916 47855.916 -415.49264 -415.49264 98000 -13857.628 -13857.628 -14008.762 -14008.762 292.37993 292.37993 47833.794 47833.794 15.880153 15.880153 Loop time of 11.6778 on 1 procs for 1000 steps with 4000 atoms Performance: 7.399 ns/day, 3.244 hours/ns, 85.632 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.435 | 11.435 | 11.435 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050305 | 0.050305 | 0.050305 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17385 | 0.17385 | 0.17385 | 0.0 | 1.49 Other | | 0.01837 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565358 ave 565358 max 565358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565358 Ave neighs/atom = 141.339 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.503659554856, Press = -0.387427875153267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13857.628 -13857.628 -14008.762 -14008.762 292.37993 292.37993 47833.794 47833.794 15.880153 15.880153 99000 -13853.104 -13853.104 -14007.136 -14007.136 297.98561 297.98561 47852.247 47852.247 -293.55632 -293.55632 Loop time of 12.0322 on 1 procs for 1000 steps with 4000 atoms Performance: 7.181 ns/day, 3.342 hours/ns, 83.110 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.788 | 11.788 | 11.788 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050298 | 0.050298 | 0.050298 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.17525 | 0.17525 | 0.17525 | 0.0 | 1.46 Other | | 0.01847 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565196 ave 565196 max 565196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565196 Ave neighs/atom = 141.299 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.516868249777, Press = -0.310139774927873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13853.104 -13853.104 -14007.136 -14007.136 297.98561 297.98561 47852.247 47852.247 -293.55632 -293.55632 100000 -13859.489 -13859.489 -14011.866 -14011.866 294.7818 294.7818 47824.567 47824.567 -0.60944923 -0.60944923 Loop time of 11.4939 on 1 procs for 1000 steps with 4000 atoms Performance: 7.517 ns/day, 3.193 hours/ns, 87.003 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.248 | 11.248 | 11.248 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051371 | 0.051371 | 0.051371 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17622 | 0.17622 | 0.17622 | 0.0 | 1.53 Other | | 0.01864 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565244 ave 565244 max 565244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565244 Ave neighs/atom = 141.311 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.516907087116, Press = -0.396809904268391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13859.489 -13859.489 -14011.866 -14011.866 294.7818 294.7818 47824.567 47824.567 -0.60944923 -0.60944923 101000 -13853.277 -13853.277 -14004.583 -14004.583 292.71226 292.71226 47860.915 47860.915 -345.72997 -345.72997 Loop time of 12.0352 on 1 procs for 1000 steps with 4000 atoms Performance: 7.179 ns/day, 3.343 hours/ns, 83.090 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.765 | 11.765 | 11.765 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05069 | 0.05069 | 0.05069 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20071 | 0.20071 | 0.20071 | 0.0 | 1.67 Other | | 0.0184 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564784 ave 564784 max 564784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564784 Ave neighs/atom = 141.196 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.529444411402, Press = -0.445142258296818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13853.277 -13853.277 -14004.583 -14004.583 292.71226 292.71226 47860.915 47860.915 -345.72997 -345.72997 102000 -13858.878 -13858.878 -14009.64 -14009.64 291.66002 291.66002 47819.47 47819.47 306.60222 306.60222 Loop time of 12.0108 on 1 procs for 1000 steps with 4000 atoms Performance: 7.194 ns/day, 3.336 hours/ns, 83.258 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.767 | 11.767 | 11.767 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050486 | 0.050486 | 0.050486 | 0.0 | 0.42 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.17503 | 0.17503 | 0.17503 | 0.0 | 1.46 Other | | 0.01858 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565196 ave 565196 max 565196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565196 Ave neighs/atom = 141.299 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.537960190806, Press = -0.341759114299049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13858.878 -13858.878 -14009.64 -14009.64 291.66002 291.66002 47819.47 47819.47 306.60222 306.60222 103000 -13855.091 -13855.091 -14006.076 -14006.076 292.09229 292.09229 47865.407 47865.407 -630.33994 -630.33994 Loop time of 11.9618 on 1 procs for 1000 steps with 4000 atoms Performance: 7.223 ns/day, 3.323 hours/ns, 83.600 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.678 | 11.678 | 11.678 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076984 | 0.076984 | 0.076984 | 0.0 | 0.64 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18738 | 0.18738 | 0.18738 | 0.0 | 1.57 Other | | 0.01904 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565172 ave 565172 max 565172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565172 Ave neighs/atom = 141.293 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.544277593022, Press = -0.784108682487938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13855.091 -13855.091 -14006.076 -14006.076 292.09229 292.09229 47865.407 47865.407 -630.33994 -630.33994 104000 -13860.812 -13860.812 -14009.02 -14009.02 286.71882 286.71882 47806.993 47806.993 687.09684 687.09684 Loop time of 11.9642 on 1 procs for 1000 steps with 4000 atoms Performance: 7.222 ns/day, 3.323 hours/ns, 83.583 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.679 | 11.679 | 11.679 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063494 | 0.063494 | 0.063494 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20337 | 0.20337 | 0.20337 | 0.0 | 1.70 Other | | 0.01824 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565218 ave 565218 max 565218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565218 Ave neighs/atom = 141.304 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.53038253292, Press = 0.294315787313863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13860.812 -13860.812 -14009.02 -14009.02 286.71882 286.71882 47806.993 47806.993 687.09684 687.09684 105000 -13856.12 -13856.12 -14005.688 -14005.688 289.35075 289.35075 47820.315 47820.315 598.7477 598.7477 Loop time of 11.8328 on 1 procs for 1000 steps with 4000 atoms Performance: 7.302 ns/day, 3.287 hours/ns, 84.511 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.599 | 11.599 | 11.599 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050894 | 0.050894 | 0.050894 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16393 | 0.16393 | 0.16393 | 0.0 | 1.39 Other | | 0.01844 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565394 ave 565394 max 565394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565394 Ave neighs/atom = 141.349 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.519096895262, Press = -0.832905440090975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13856.12 -13856.12 -14005.688 -14005.688 289.35075 289.35075 47820.315 47820.315 598.7477 598.7477 106000 -13856.874 -13856.874 -14007.89 -14007.89 292.1502 292.1502 47879.675 47879.675 -1243.5364 -1243.5364 Loop time of 12.3963 on 1 procs for 1000 steps with 4000 atoms Performance: 6.970 ns/day, 3.443 hours/ns, 80.669 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.126 | 12.126 | 12.126 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050798 | 0.050798 | 0.050798 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20143 | 0.20143 | 0.20143 | 0.0 | 1.62 Other | | 0.01849 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565740 ave 565740 max 565740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565740 Ave neighs/atom = 141.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.512534503931, Press = -0.107586452256597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13856.874 -13856.874 -14007.89 -14007.89 292.1502 292.1502 47879.675 47879.675 -1243.5364 -1243.5364 107000 -13851.113 -13851.113 -14006.582 -14006.582 300.765 300.765 47814.044 47814.044 941.56841 941.56841 Loop time of 12.3444 on 1 procs for 1000 steps with 4000 atoms Performance: 6.999 ns/day, 3.429 hours/ns, 81.009 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.046 | 12.046 | 12.046 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089153 | 0.089153 | 0.089153 | 0.0 | 0.72 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19083 | 0.19083 | 0.19083 | 0.0 | 1.55 Other | | 0.01876 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565226 ave 565226 max 565226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565226 Ave neighs/atom = 141.306 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.524887725881, Press = -0.422234113408742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13851.113 -13851.113 -14006.582 -14006.582 300.765 300.765 47814.044 47814.044 941.56841 941.56841 108000 -13858.666 -13858.666 -14008.611 -14008.611 290.07802 290.07802 47853.352 47853.352 -566.01682 -566.01682 Loop time of 11.2475 on 1 procs for 1000 steps with 4000 atoms Performance: 7.682 ns/day, 3.124 hours/ns, 88.909 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.018 | 11.018 | 11.018 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050579 | 0.050579 | 0.050579 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16027 | 0.16027 | 0.16027 | 0.0 | 1.42 Other | | 0.01836 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565442 ave 565442 max 565442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565442 Ave neighs/atom = 141.361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.529738197608, Press = -0.416917622726999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13858.666 -13858.666 -14008.611 -14008.611 290.07802 290.07802 47853.352 47853.352 -566.01682 -566.01682 109000 -13857.925 -13857.925 -14007.157 -14007.157 288.70073 288.70073 47819.362 47819.362 589.16616 589.16616 Loop time of 11.7817 on 1 procs for 1000 steps with 4000 atoms Performance: 7.333 ns/day, 3.273 hours/ns, 84.878 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.541 | 11.541 | 11.541 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061548 | 0.061548 | 0.061548 | 0.0 | 0.52 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1606 | 0.1606 | 0.1606 | 0.0 | 1.36 Other | | 0.01828 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565304 ave 565304 max 565304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565304 Ave neighs/atom = 141.326 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.535107151765, Press = -0.39985468270331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13857.925 -13857.925 -14007.157 -14007.157 288.70073 288.70073 47819.362 47819.362 589.16616 589.16616 110000 -13853.621 -13853.621 -14005.584 -14005.584 293.98184 293.98184 47849.528 47849.528 -171.67833 -171.67833 Loop time of 12.0225 on 1 procs for 1000 steps with 4000 atoms Performance: 7.187 ns/day, 3.340 hours/ns, 83.177 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.758 | 11.758 | 11.758 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050772 | 0.050772 | 0.050772 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19531 | 0.19531 | 0.19531 | 0.0 | 1.62 Other | | 0.01839 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565098 ave 565098 max 565098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565098 Ave neighs/atom = 141.274 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.536640874839, Press = -0.26136690754406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13853.621 -13853.621 -14005.584 -14005.584 293.98184 293.98184 47849.528 47849.528 -171.67833 -171.67833 111000 -13857.198 -13857.198 -14007.217 -14007.217 290.22302 290.22302 47809.834 47809.834 867.87464 867.87464 Loop time of 10.8954 on 1 procs for 1000 steps with 4000 atoms Performance: 7.930 ns/day, 3.027 hours/ns, 91.782 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.666 | 10.666 | 10.666 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050571 | 0.050571 | 0.050571 | 0.0 | 0.46 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.16082 | 0.16082 | 0.16082 | 0.0 | 1.48 Other | | 0.01832 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565678 ave 565678 max 565678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565678 Ave neighs/atom = 141.419 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.525661802996, Press = -0.457265882685011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13857.198 -13857.198 -14007.217 -14007.217 290.22302 290.22302 47809.834 47809.834 867.87464 867.87464 112000 -13858.111 -13858.111 -14010.11 -14010.11 294.05288 294.05288 47883.466 47883.466 -1606.3521 -1606.3521 Loop time of 11.2993 on 1 procs for 1000 steps with 4000 atoms Performance: 7.646 ns/day, 3.139 hours/ns, 88.501 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.057 | 11.057 | 11.057 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050834 | 0.050834 | 0.050834 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17326 | 0.17326 | 0.17326 | 0.0 | 1.53 Other | | 0.01836 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565524 ave 565524 max 565524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565524 Ave neighs/atom = 141.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.520366891842, Press = -0.474626006203913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13858.111 -13858.111 -14010.11 -14010.11 294.05288 294.05288 47883.466 47883.466 -1606.3521 -1606.3521 113000 -13852.772 -13852.772 -14006.296 -14006.296 297.00247 297.00247 47806.962 47806.962 1121.9467 1121.9467 Loop time of 11.991 on 1 procs for 1000 steps with 4000 atoms Performance: 7.205 ns/day, 3.331 hours/ns, 83.396 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.718 | 11.718 | 11.718 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05127 | 0.05127 | 0.05127 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20314 | 0.20314 | 0.20314 | 0.0 | 1.69 Other | | 0.01864 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565132 ave 565132 max 565132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565132 Ave neighs/atom = 141.283 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.528922161932, Press = 0.171651328802947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13852.772 -13852.772 -14006.296 -14006.296 297.00247 297.00247 47806.962 47806.962 1121.9467 1121.9467 114000 -13859.086 -13859.086 -14011.452 -14011.452 294.76085 294.76085 47850.989 47850.989 -800.03455 -800.03455 Loop time of 12.0087 on 1 procs for 1000 steps with 4000 atoms Performance: 7.195 ns/day, 3.336 hours/ns, 83.273 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.753 | 11.753 | 11.753 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050759 | 0.050759 | 0.050759 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18719 | 0.18719 | 0.18719 | 0.0 | 1.56 Other | | 0.01814 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565510 ave 565510 max 565510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565510 Ave neighs/atom = 141.377 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.527687011251, Press = -0.91952815762036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13859.086 -13859.086 -14011.452 -14011.452 294.76085 294.76085 47850.989 47850.989 -800.03455 -800.03455 115000 -13860.727 -13860.727 -14011.946 -14011.946 292.54313 292.54313 47829.458 47829.458 -252.02025 -252.02025 Loop time of 11.3955 on 1 procs for 1000 steps with 4000 atoms Performance: 7.582 ns/day, 3.165 hours/ns, 87.754 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.16 | 11.16 | 11.16 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05079 | 0.05079 | 0.05079 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16574 | 0.16574 | 0.16574 | 0.0 | 1.45 Other | | 0.01845 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565132 ave 565132 max 565132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565132 Ave neighs/atom = 141.283 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.521333654532, Press = -0.0550940897465623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13860.727 -13860.727 -14011.946 -14011.946 292.54313 292.54313 47829.458 47829.458 -252.02025 -252.02025 116000 -13856.29 -13856.29 -14008.696 -14008.696 294.83988 294.83988 47828.01 47828.01 157.02984 157.02984 Loop time of 11.9044 on 1 procs for 1000 steps with 4000 atoms Performance: 7.258 ns/day, 3.307 hours/ns, 84.002 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.642 | 11.642 | 11.642 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052361 | 0.052361 | 0.052361 | 0.0 | 0.44 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.17848 | 0.17848 | 0.17848 | 0.0 | 1.50 Other | | 0.03154 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565684 ave 565684 max 565684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565684 Ave neighs/atom = 141.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.504955241437, Press = -0.578587643549083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13856.29 -13856.29 -14008.696 -14008.696 294.83988 294.83988 47828.01 47828.01 157.02984 157.02984 117000 -13856.269 -13856.269 -14006.019 -14006.019 289.70137 289.70137 47853.788 47853.788 -308.38455 -308.38455 Loop time of 11.9126 on 1 procs for 1000 steps with 4000 atoms Performance: 7.253 ns/day, 3.309 hours/ns, 83.945 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.672 | 11.672 | 11.672 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056853 | 0.056853 | 0.056853 | 0.0 | 0.48 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16513 | 0.16513 | 0.16513 | 0.0 | 1.39 Other | | 0.01871 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565638 ave 565638 max 565638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565638 Ave neighs/atom = 141.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.509049509394, Press = -0.252996328126661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -13856.269 -13856.269 -14006.019 -14006.019 289.70137 289.70137 47853.788 47853.788 -308.38455 -308.38455 118000 -13859.297 -13859.297 -14008.954 -14008.954 289.5208 289.5208 47792.349 47792.349 1170.9012 1170.9012 Loop time of 10.7527 on 1 procs for 1000 steps with 4000 atoms Performance: 8.035 ns/day, 2.987 hours/ns, 93.000 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.522 | 10.522 | 10.522 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050688 | 0.050688 | 0.050688 | 0.0 | 0.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16162 | 0.16162 | 0.16162 | 0.0 | 1.50 Other | | 0.01847 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565512 ave 565512 max 565512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565512 Ave neighs/atom = 141.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.503872153094, Press = -0.469548774853403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -13859.297 -13859.297 -14008.954 -14008.954 289.5208 289.5208 47792.349 47792.349 1170.9012 1170.9012 119000 -13854.661 -13854.661 -14006.836 -14006.836 294.39323 294.39323 47915.119 47915.119 -2202.326 -2202.326 Loop time of 10.7969 on 1 procs for 1000 steps with 4000 atoms Performance: 8.002 ns/day, 2.999 hours/ns, 92.619 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.565 | 10.565 | 10.565 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051002 | 0.051002 | 0.051002 | 0.0 | 0.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16211 | 0.16211 | 0.16211 | 0.0 | 1.50 Other | | 0.01869 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565388 ave 565388 max 565388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565388 Ave neighs/atom = 141.347 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.4942174254, Press = -0.379754620403176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -13854.661 -13854.661 -14006.836 -14006.836 294.39323 294.39323 47915.119 47915.119 -2202.326 -2202.326 120000 -13857.836 -13857.836 -14009.973 -14009.973 294.31957 294.31957 47761.702 47761.702 2033.7763 2033.7763 Loop time of 10.456 on 1 procs for 1000 steps with 4000 atoms Performance: 8.263 ns/day, 2.904 hours/ns, 95.639 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.229 | 10.229 | 10.229 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050122 | 0.050122 | 0.050122 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15898 | 0.15898 | 0.15898 | 0.0 | 1.52 Other | | 0.01819 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565046 ave 565046 max 565046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565046 Ave neighs/atom = 141.262 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.485058118663, Press = -0.173833140890096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -13857.836 -13857.836 -14009.973 -14009.973 294.31957 294.31957 47761.702 47761.702 2033.7763 2033.7763 121000 -13851.675 -13851.675 -14004.561 -14004.561 295.76854 295.76854 47882.479 47882.479 -909.82918 -909.82918 Loop time of 10.5743 on 1 procs for 1000 steps with 4000 atoms Performance: 8.171 ns/day, 2.937 hours/ns, 94.569 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.345 | 10.345 | 10.345 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050368 | 0.050368 | 0.050368 | 0.0 | 0.48 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.16004 | 0.16004 | 0.16004 | 0.0 | 1.51 Other | | 0.01852 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565568 ave 565568 max 565568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565568 Ave neighs/atom = 141.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.484262582923, Press = -0.564582290916175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -13851.675 -13851.675 -14004.561 -14004.561 295.76854 295.76854 47882.479 47882.479 -909.82918 -909.82918 122000 -13858.129 -13858.129 -14007.143 -14007.143 288.27718 288.27718 47808.176 47808.176 909.01663 909.01663 Loop time of 10.5332 on 1 procs for 1000 steps with 4000 atoms Performance: 8.203 ns/day, 2.926 hours/ns, 94.938 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.305 | 10.305 | 10.305 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050345 | 0.050345 | 0.050345 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15925 | 0.15925 | 0.15925 | 0.0 | 1.51 Other | | 0.01845 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564968 ave 564968 max 564968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564968 Ave neighs/atom = 141.242 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.495822748481, Press = -0.068744928965904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -13858.129 -13858.129 -14007.143 -14007.143 288.27718 288.27718 47808.176 47808.176 909.01663 909.01663 123000 -13852.93 -13852.93 -14006.56 -14006.56 297.20837 297.20837 47830.816 47830.816 416.98461 416.98461 Loop time of 10.7998 on 1 procs for 1000 steps with 4000 atoms Performance: 8.000 ns/day, 3.000 hours/ns, 92.595 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.568 | 10.568 | 10.568 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050973 | 0.050973 | 0.050973 | 0.0 | 0.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16232 | 0.16232 | 0.16232 | 0.0 | 1.50 Other | | 0.01873 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565602 ave 565602 max 565602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565602 Ave neighs/atom = 141.4 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.489734247766, Press = -0.649437702490366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -13852.93 -13852.93 -14006.56 -14006.56 297.20837 297.20837 47830.816 47830.816 416.98461 416.98461 124000 -13857.223 -13857.223 -14011.377 -14011.377 298.22314 298.22314 47862.321 47862.321 -1020.6579 -1020.6579 Loop time of 10.7624 on 1 procs for 1000 steps with 4000 atoms Performance: 8.028 ns/day, 2.990 hours/ns, 92.916 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.531 | 10.531 | 10.531 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050363 | 0.050363 | 0.050363 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16204 | 0.16204 | 0.16204 | 0.0 | 1.51 Other | | 0.01848 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565296 ave 565296 max 565296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565296 Ave neighs/atom = 141.324 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.483501395707, Press = -0.0374608398841307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -13857.223 -13857.223 -14011.377 -14011.377 298.22314 298.22314 47862.321 47862.321 -1020.6579 -1020.6579 125000 -13855.575 -13855.575 -14007.189 -14007.189 293.30688 293.30688 47787.228 47787.228 1561.7175 1561.7175 Loop time of 10.702 on 1 procs for 1000 steps with 4000 atoms Performance: 8.073 ns/day, 2.973 hours/ns, 93.440 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.471 | 10.471 | 10.471 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050405 | 0.050405 | 0.050405 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16167 | 0.16167 | 0.16167 | 0.0 | 1.51 Other | | 0.01847 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564954 ave 564954 max 564954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564954 Ave neighs/atom = 141.238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.471424132973, Press = -0.61375464598711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -13855.575 -13855.575 -14007.189 -14007.189 293.30688 293.30688 47787.228 47787.228 1561.7175 1561.7175 126000 -13861.37 -13861.37 -14011.965 -14011.965 291.33686 291.33686 47919.682 47919.682 -2874.7861 -2874.7861 Loop time of 10.7228 on 1 procs for 1000 steps with 4000 atoms Performance: 8.058 ns/day, 2.979 hours/ns, 93.260 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.492 | 10.492 | 10.492 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050546 | 0.050546 | 0.050546 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16139 | 0.16139 | 0.16139 | 0.0 | 1.51 Other | | 0.01848 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565452 ave 565452 max 565452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565452 Ave neighs/atom = 141.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.460393475154, Press = -0.373855866596334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -13861.37 -13861.37 -14011.965 -14011.965 291.33686 291.33686 47919.682 47919.682 -2874.7861 -2874.7861 127000 -13853.977 -13853.977 -14007.37 -14007.37 296.74761 296.74761 47814.286 47814.286 781.76991 781.76991 Loop time of 10.1949 on 1 procs for 1000 steps with 4000 atoms Performance: 8.475 ns/day, 2.832 hours/ns, 98.088 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9712 | 9.9712 | 9.9712 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048638 | 0.048638 | 0.048638 | 0.0 | 0.48 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15738 | 0.15738 | 0.15738 | 0.0 | 1.54 Other | | 0.01763 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564598 ave 564598 max 564598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564598 Ave neighs/atom = 141.149 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.457286711532, Press = -0.144547933404591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -13853.977 -13853.977 -14007.37 -14007.37 296.74761 296.74761 47814.286 47814.286 781.76991 781.76991 128000 -13859.138 -13859.138 -14008.701 -14008.701 289.33962 289.33962 47842.633 47842.633 -237.17939 -237.17939 Loop time of 10.5648 on 1 procs for 1000 steps with 4000 atoms Performance: 8.178 ns/day, 2.935 hours/ns, 94.654 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.338 | 10.338 | 10.338 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049499 | 0.049499 | 0.049499 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1592 | 0.1592 | 0.1592 | 0.0 | 1.51 Other | | 0.01791 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565704 ave 565704 max 565704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565704 Ave neighs/atom = 141.426 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.461818650585, Press = -0.344313986111695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -13859.138 -13859.138 -14008.701 -14008.701 289.33962 289.33962 47842.633 47842.633 -237.17939 -237.17939 129000 -13853.25 -13853.25 -14006.788 -14006.788 297.0284 297.0284 47842.031 47842.031 -14.175228 -14.175228 Loop time of 10.3295 on 1 procs for 1000 steps with 4000 atoms Performance: 8.364 ns/day, 2.869 hours/ns, 96.810 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.107 | 10.107 | 10.107 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048953 | 0.048953 | 0.048953 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15625 | 0.15625 | 0.15625 | 0.0 | 1.51 Other | | 0.0177 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565108 ave 565108 max 565108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565108 Ave neighs/atom = 141.277 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.471619825325, Press = -0.33995346856916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -13853.25 -13853.25 -14006.788 -14006.788 297.0284 297.0284 47842.031 47842.031 -14.175228 -14.175228 130000 -13857.654 -13857.654 -14010.895 -14010.895 296.45502 296.45502 47838.684 47838.684 -320.70169 -320.70169 Loop time of 10.4343 on 1 procs for 1000 steps with 4000 atoms Performance: 8.280 ns/day, 2.898 hours/ns, 95.838 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.211 | 10.211 | 10.211 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049538 | 0.049538 | 0.049538 | 0.0 | 0.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15603 | 0.15603 | 0.15603 | 0.0 | 1.50 Other | | 0.0179 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565566 ave 565566 max 565566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565566 Ave neighs/atom = 141.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.469901106162, Press = -0.426791697367623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -13857.654 -13857.654 -14010.895 -14010.895 296.45502 296.45502 47838.684 47838.684 -320.70169 -320.70169 131000 -13854.549 -13854.549 -14008.287 -14008.287 297.41492 297.41492 47840.943 47840.943 -107.18928 -107.18928 Loop time of 10.3587 on 1 procs for 1000 steps with 4000 atoms Performance: 8.341 ns/day, 2.877 hours/ns, 96.537 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.137 | 10.137 | 10.137 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048872 | 0.048872 | 0.048872 | 0.0 | 0.47 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.15546 | 0.15546 | 0.15546 | 0.0 | 1.50 Other | | 0.01766 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565052 ave 565052 max 565052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565052 Ave neighs/atom = 141.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.460154230285, Press = -0.217385539950854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -13854.549 -13854.549 -14008.287 -14008.287 297.41492 297.41492 47840.943 47840.943 -107.18928 -107.18928 132000 -13857.056 -13857.056 -14007.795 -14007.795 291.61355 291.61355 47819.158 47819.158 462.30382 462.30382 Loop time of 10.3507 on 1 procs for 1000 steps with 4000 atoms Performance: 8.347 ns/day, 2.875 hours/ns, 96.612 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.127 | 10.127 | 10.127 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04885 | 0.04885 | 0.04885 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1572 | 0.1572 | 0.1572 | 0.0 | 1.52 Other | | 0.01763 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565546 ave 565546 max 565546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565546 Ave neighs/atom = 141.387 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.455489835902, Press = -0.414538921543082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -13857.056 -13857.056 -14007.795 -14007.795 291.61355 291.61355 47819.158 47819.158 462.30382 462.30382 133000 -13858.823 -13858.823 -14008.603 -14008.603 289.76098 289.76098 47881.613 47881.613 -1483.0895 -1483.0895 Loop time of 10.0925 on 1 procs for 1000 steps with 4000 atoms Performance: 8.561 ns/day, 2.803 hours/ns, 99.084 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8728 | 9.8728 | 9.8728 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047875 | 0.047875 | 0.047875 | 0.0 | 0.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15437 | 0.15437 | 0.15437 | 0.0 | 1.53 Other | | 0.01737 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565618 ave 565618 max 565618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565618 Ave neighs/atom = 141.405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.468465767229, Press = -0.234935904035294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -13858.823 -13858.823 -14008.603 -14008.603 289.76098 289.76098 47881.613 47881.613 -1483.0895 -1483.0895 134000 -13853.861 -13853.861 -14004.936 -14004.936 292.26391 292.26391 47783.15 47783.15 1812.9298 1812.9298 Loop time of 9.77782 on 1 procs for 1000 steps with 4000 atoms Performance: 8.836 ns/day, 2.716 hours/ns, 102.272 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5615 | 9.5615 | 9.5615 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046501 | 0.046501 | 0.046501 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15288 | 0.15288 | 0.15288 | 0.0 | 1.56 Other | | 0.01691 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565130 ave 565130 max 565130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565130 Ave neighs/atom = 141.282 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.467370627439, Press = -0.136532965866938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -13853.861 -13853.861 -14004.936 -14004.936 292.26391 292.26391 47783.15 47783.15 1812.9298 1812.9298 135000 -13858.282 -13858.282 -14007.681 -14007.681 289.02343 289.02343 47865.934 47865.934 -951.93758 -951.93758 Loop time of 9.415 on 1 procs for 1000 steps with 4000 atoms Performance: 9.177 ns/day, 2.615 hours/ns, 106.213 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2026 | 9.2026 | 9.2026 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045958 | 0.045958 | 0.045958 | 0.0 | 0.49 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.14986 | 0.14986 | 0.14986 | 0.0 | 1.59 Other | | 0.01657 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566280 ave 566280 max 566280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566280 Ave neighs/atom = 141.57 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.473528533643, Press = -0.516987166643701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -13858.282 -13858.282 -14007.681 -14007.681 289.02343 289.02343 47865.934 47865.934 -951.93758 -951.93758 136000 -13851.441 -13851.441 -14007.295 -14007.295 301.50979 301.50979 47820.504 47820.504 654.58826 654.58826 Loop time of 9.86094 on 1 procs for 1000 steps with 4000 atoms Performance: 8.762 ns/day, 2.739 hours/ns, 101.410 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6443 | 9.6443 | 9.6443 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046871 | 0.046871 | 0.046871 | 0.0 | 0.48 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.15273 | 0.15273 | 0.15273 | 0.0 | 1.55 Other | | 0.01705 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565454 ave 565454 max 565454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565454 Ave neighs/atom = 141.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.48303402171, Press = -0.0178520651630669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -13851.441 -13851.441 -14007.295 -14007.295 301.50979 301.50979 47820.504 47820.504 654.58826 654.58826 137000 -13858.597 -13858.597 -14011.548 -14011.548 295.89451 295.89451 47842.604 47842.604 -485.8406 -485.8406 Loop time of 10.373 on 1 procs for 1000 steps with 4000 atoms Performance: 8.329 ns/day, 2.881 hours/ns, 96.404 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.149 | 10.149 | 10.149 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048465 | 0.048465 | 0.048465 | 0.0 | 0.47 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15726 | 0.15726 | 0.15726 | 0.0 | 1.52 Other | | 0.01776 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565414 ave 565414 max 565414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565414 Ave neighs/atom = 141.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.484730138764, Press = -0.986072281018903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -13858.597 -13858.597 -14011.548 -14011.548 295.89451 295.89451 47842.604 47842.604 -485.8406 -485.8406 138000 -13855.733 -13855.733 -14007.632 -14007.632 293.85889 293.85889 47866.306 47866.306 -785.40994 -785.40994 Loop time of 9.94927 on 1 procs for 1000 steps with 4000 atoms Performance: 8.684 ns/day, 2.764 hours/ns, 100.510 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7307 | 9.7307 | 9.7307 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047631 | 0.047631 | 0.047631 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15355 | 0.15355 | 0.15355 | 0.0 | 1.54 Other | | 0.01734 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564838 ave 564838 max 564838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564838 Ave neighs/atom = 141.209 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.471923141052, Press = 0.0273202222743985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -13855.733 -13855.733 -14007.632 -14007.632 293.85889 293.85889 47866.306 47866.306 -785.40994 -785.40994 139000 -13859.831 -13859.831 -14011.655 -14011.655 293.71497 293.71497 47800.584 47800.584 723.98527 723.98527 Loop time of 9.62431 on 1 procs for 1000 steps with 4000 atoms Performance: 8.977 ns/day, 2.673 hours/ns, 103.904 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4098 | 9.4098 | 9.4098 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046407 | 0.046407 | 0.046407 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15104 | 0.15104 | 0.15104 | 0.0 | 1.57 Other | | 0.01708 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565022 ave 565022 max 565022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565022 Ave neighs/atom = 141.256 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.464453121513, Press = -0.500362988815199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -13859.831 -13859.831 -14011.655 -14011.655 293.71497 293.71497 47800.584 47800.584 723.98527 723.98527 140000 -13853.441 -13853.441 -14008.097 -14008.097 299.19402 299.19402 47897.722 47897.722 -1750.6788 -1750.6788 Loop time of 9.99532 on 1 procs for 1000 steps with 4000 atoms Performance: 8.644 ns/day, 2.776 hours/ns, 100.047 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.777 | 9.777 | 9.777 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047434 | 0.047434 | 0.047434 | 0.0 | 0.47 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15373 | 0.15373 | 0.15373 | 0.0 | 1.54 Other | | 0.01715 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565188 ave 565188 max 565188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565188 Ave neighs/atom = 141.297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.472911433516, Press = -0.378000739185625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -13853.441 -13853.441 -14008.097 -14008.097 299.19402 299.19402 47897.722 47897.722 -1750.6788 -1750.6788 141000 -13855.711 -13855.711 -14007.616 -14007.616 293.87116 293.87116 47805.486 47805.486 1021.583 1021.583 Loop time of 10.0617 on 1 procs for 1000 steps with 4000 atoms Performance: 8.587 ns/day, 2.795 hours/ns, 99.386 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8424 | 9.8424 | 9.8424 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047738 | 0.047738 | 0.047738 | 0.0 | 0.47 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15437 | 0.15437 | 0.15437 | 0.0 | 1.53 Other | | 0.01724 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564812 ave 564812 max 564812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564812 Ave neighs/atom = 141.203 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.476057103433, Press = -0.0661349877632789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -13855.711 -13855.711 -14007.616 -14007.616 293.87116 293.87116 47805.486 47805.486 1021.583 1021.583 142000 -13853.261 -13853.261 -14005.496 -14005.496 294.5094 294.5094 47852.493 47852.493 -148.72584 -148.72584 Loop time of 9.51312 on 1 procs for 1000 steps with 4000 atoms Performance: 9.082 ns/day, 2.643 hours/ns, 105.118 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3009 | 9.3009 | 9.3009 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046329 | 0.046329 | 0.046329 | 0.0 | 0.49 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.1492 | 0.1492 | 0.1492 | 0.0 | 1.57 Other | | 0.01662 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565490 ave 565490 max 565490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565490 Ave neighs/atom = 141.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.486173701678, Press = -0.653308362604252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -13853.261 -13853.261 -14005.496 -14005.496 294.5094 294.5094 47852.493 47852.493 -148.72584 -148.72584 143000 -13854.733 -13854.733 -14007.046 -14007.046 294.66062 294.66062 47862.753 47862.753 -634.7947 -634.7947 Loop time of 9.72756 on 1 procs for 1000 steps with 4000 atoms Performance: 8.882 ns/day, 2.702 hours/ns, 102.801 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5135 | 9.5135 | 9.5135 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04664 | 0.04664 | 0.04664 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15083 | 0.15083 | 0.15083 | 0.0 | 1.55 Other | | 0.0166 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565182 ave 565182 max 565182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565182 Ave neighs/atom = 141.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.483344284727, Press = 0.327674597687383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -13854.733 -13854.733 -14007.046 -14007.046 294.66062 294.66062 47862.753 47862.753 -634.7947 -634.7947 144000 -13862.753 -13862.753 -14009.233 -14009.233 283.37558 283.37558 47793.721 47793.721 1040.9778 1040.9778 Loop time of 10.0687 on 1 procs for 1000 steps with 4000 atoms Performance: 8.581 ns/day, 2.797 hours/ns, 99.318 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8502 | 9.8502 | 9.8502 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047479 | 0.047479 | 0.047479 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15383 | 0.15383 | 0.15383 | 0.0 | 1.53 Other | | 0.01721 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565198 ave 565198 max 565198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565198 Ave neighs/atom = 141.299 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.468527056486, Press = -0.498759972539144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -13862.753 -13862.753 -14009.233 -14009.233 283.37558 283.37558 47793.721 47793.721 1040.9778 1040.9778 145000 -13855.059 -13855.059 -14007.231 -14007.231 294.38667 294.38667 47864.677 47864.677 -691.56816 -691.56816 Loop time of 9.20939 on 1 procs for 1000 steps with 4000 atoms Performance: 9.382 ns/day, 2.558 hours/ns, 108.585 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0003 | 9.0003 | 9.0003 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045457 | 0.045457 | 0.045457 | 0.0 | 0.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14738 | 0.14738 | 0.14738 | 0.0 | 1.60 Other | | 0.01622 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565586 ave 565586 max 565586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565586 Ave neighs/atom = 141.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.458178224291, Press = -0.135668875906904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -13855.059 -13855.059 -14007.231 -14007.231 294.38667 294.38667 47864.677 47864.677 -691.56816 -691.56816 146000 -13855.998 -13855.998 -14005.261 -14005.261 288.75895 288.75895 47798.889 47798.889 1394.5594 1394.5594 Loop time of 9.60523 on 1 procs for 1000 steps with 4000 atoms Performance: 8.995 ns/day, 2.668 hours/ns, 104.110 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3925 | 9.3925 | 9.3925 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046293 | 0.046293 | 0.046293 | 0.0 | 0.48 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.14977 | 0.14977 | 0.14977 | 0.0 | 1.56 Other | | 0.01662 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564930 ave 564930 max 564930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564930 Ave neighs/atom = 141.232 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.449674270746, Press = -0.305943933597942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -13855.998 -13855.998 -14005.261 -14005.261 288.75895 288.75895 47798.889 47798.889 1394.5594 1394.5594 147000 -13857.533 -13857.533 -14011.358 -14011.358 297.5845 297.5845 47886.388 47886.388 -1780.6594 -1780.6594 Loop time of 10.1831 on 1 procs for 1000 steps with 4000 atoms Performance: 8.485 ns/day, 2.829 hours/ns, 98.202 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9627 | 9.9627 | 9.9627 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04791 | 0.04791 | 0.04791 | 0.0 | 0.47 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15487 | 0.15487 | 0.15487 | 0.0 | 1.52 Other | | 0.01753 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565704 ave 565704 max 565704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565704 Ave neighs/atom = 141.426 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.452731632083, Press = -0.275316907907152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -13857.533 -13857.533 -14011.358 -14011.358 297.5845 297.5845 47886.388 47886.388 -1780.6594 -1780.6594 148000 -13854.484 -13854.484 -14008.078 -14008.078 297.13869 297.13869 47744.73 47744.73 2747.2071 2747.2071 Loop time of 10.1813 on 1 procs for 1000 steps with 4000 atoms Performance: 8.486 ns/day, 2.828 hours/ns, 98.219 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9609 | 9.9609 | 9.9609 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048045 | 0.048045 | 0.048045 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1551 | 0.1551 | 0.1551 | 0.0 | 1.52 Other | | 0.01725 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564672 ave 564672 max 564672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564672 Ave neighs/atom = 141.168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.445424060091, Press = 0.0276663947282477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -13854.484 -13854.484 -14008.078 -14008.078 297.13869 297.13869 47744.73 47744.73 2747.2071 2747.2071 149000 -13864.893 -13864.893 -14012.131 -14012.131 284.8411 284.8411 47860.012 47860.012 -1196.3831 -1196.3831 Loop time of 10.1386 on 1 procs for 1000 steps with 4000 atoms Performance: 8.522 ns/day, 2.816 hours/ns, 98.633 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9189 | 9.9189 | 9.9189 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047851 | 0.047851 | 0.047851 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15438 | 0.15438 | 0.15438 | 0.0 | 1.52 Other | | 0.01745 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565766 ave 565766 max 565766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565766 Ave neighs/atom = 141.441 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.435593731288, Press = -0.526735617757309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -13864.893 -13864.893 -14012.131 -14012.131 284.8411 284.8411 47860.012 47860.012 -1196.3831 -1196.3831 150000 -13853.73 -13853.73 -14009.641 -14009.641 301.61917 301.61917 47812.924 47812.924 605.75987 605.75987 Loop time of 10.0313 on 1 procs for 1000 steps with 4000 atoms Performance: 8.613 ns/day, 2.786 hours/ns, 99.688 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8133 | 9.8133 | 9.8133 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047643 | 0.047643 | 0.047643 | 0.0 | 0.47 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.15312 | 0.15312 | 0.15312 | 0.0 | 1.53 Other | | 0.01722 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564658 ave 564658 max 564658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564658 Ave neighs/atom = 141.165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.426869737183, Press = 0.0172417908229318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -13853.73 -13853.73 -14009.641 -14009.641 301.61917 301.61917 47812.924 47812.924 605.75987 605.75987 151000 -13863.642 -13863.642 -14011.463 -14011.463 285.96965 285.96965 47848.364 47848.364 -763.13778 -763.13778 Loop time of 10.1064 on 1 procs for 1000 steps with 4000 atoms Performance: 8.549 ns/day, 2.807 hours/ns, 98.947 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8871 | 9.8871 | 9.8871 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047748 | 0.047748 | 0.047748 | 0.0 | 0.47 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15415 | 0.15415 | 0.15415 | 0.0 | 1.53 Other | | 0.01735 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565398 ave 565398 max 565398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565398 Ave neighs/atom = 141.35 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.412594517228, Press = -0.4571559670696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -13863.642 -13863.642 -14011.463 -14011.463 285.96965 285.96965 47848.364 47848.364 -763.13778 -763.13778 152000 -13856.515 -13856.515 -14008.927 -14008.927 294.85199 294.85199 47838.576 47838.576 -126.33292 -126.33292 Loop time of 10.0215 on 1 procs for 1000 steps with 4000 atoms Performance: 8.621 ns/day, 2.784 hours/ns, 99.786 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8039 | 9.8039 | 9.8039 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047264 | 0.047264 | 0.047264 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15314 | 0.15314 | 0.15314 | 0.0 | 1.53 Other | | 0.01717 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564986 ave 564986 max 564986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564986 Ave neighs/atom = 141.246 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.404153775236, Press = 0.0457572124099321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -13856.515 -13856.515 -14008.927 -14008.927 294.85199 294.85199 47838.576 47838.576 -126.33292 -126.33292 153000 -13856.854 -13856.854 -14010.447 -14010.447 297.13566 297.13566 47807.372 47807.372 691.21802 691.21802 Loop time of 10.0168 on 1 procs for 1000 steps with 4000 atoms Performance: 8.626 ns/day, 2.782 hours/ns, 99.833 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7985 | 9.7985 | 9.7985 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04769 | 0.04769 | 0.04769 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15336 | 0.15336 | 0.15336 | 0.0 | 1.53 Other | | 0.01716 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565406 ave 565406 max 565406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565406 Ave neighs/atom = 141.351 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.393893618782, Press = -0.526378260899471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -13856.854 -13856.854 -14010.447 -14010.447 297.13566 297.13566 47807.372 47807.372 691.21802 691.21802 154000 -13859.852 -13859.852 -14010.823 -14010.823 292.06338 292.06338 47872.233 47872.233 -1402.1229 -1402.1229 Loop time of 9.97437 on 1 procs for 1000 steps with 4000 atoms Performance: 8.662 ns/day, 2.771 hours/ns, 100.257 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7573 | 9.7573 | 9.7573 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047677 | 0.047677 | 0.047677 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15235 | 0.15235 | 0.15235 | 0.0 | 1.53 Other | | 0.01703 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565178 ave 565178 max 565178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565178 Ave neighs/atom = 141.294 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.384242259312, Press = -0.0295499888301193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -13859.852 -13859.852 -14010.823 -14010.823 292.06338 292.06338 47872.233 47872.233 -1402.1229 -1402.1229 155000 -13856.41 -13856.41 -14009.407 -14009.407 295.98279 295.98279 47805.925 47805.925 801.21019 801.21019 Loop time of 10.0675 on 1 procs for 1000 steps with 4000 atoms Performance: 8.582 ns/day, 2.797 hours/ns, 99.329 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8505 | 9.8505 | 9.8505 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047647 | 0.047647 | 0.047647 | 0.0 | 0.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15218 | 0.15218 | 0.15218 | 0.0 | 1.51 Other | | 0.01721 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565032 ave 565032 max 565032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565032 Ave neighs/atom = 141.258 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.370451465626, Press = -0.261848475283059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -13856.41 -13856.41 -14009.407 -14009.407 295.98279 295.98279 47805.925 47805.925 801.21019 801.21019 156000 -13861.369 -13861.369 -14008.708 -14008.708 285.03735 285.03735 47863.675 47863.675 -943.35471 -943.35471 Loop time of 9.97041 on 1 procs for 1000 steps with 4000 atoms Performance: 8.666 ns/day, 2.770 hours/ns, 100.297 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7547 | 9.7547 | 9.7547 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047193 | 0.047193 | 0.047193 | 0.0 | 0.47 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.1516 | 0.1516 | 0.1516 | 0.0 | 1.52 Other | | 0.01689 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565626 ave 565626 max 565626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565626 Ave neighs/atom = 141.406 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.361200690951, Press = -0.314110470019654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -13861.369 -13861.369 -14008.708 -14008.708 285.03735 285.03735 47863.675 47863.675 -943.35471 -943.35471 157000 -13854.236 -13854.236 -14006.638 -14006.638 294.8316 294.8316 47835.824 47835.824 148.08553 148.08553 Loop time of 9.94806 on 1 procs for 1000 steps with 4000 atoms Performance: 8.685 ns/day, 2.763 hours/ns, 100.522 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7299 | 9.7299 | 9.7299 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04731 | 0.04731 | 0.04731 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15371 | 0.15371 | 0.15371 | 0.0 | 1.55 Other | | 0.01711 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565004 ave 565004 max 565004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565004 Ave neighs/atom = 141.251 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.350193779805, Press = -0.143101758795326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -13854.236 -13854.236 -14006.638 -14006.638 294.8316 294.8316 47835.824 47835.824 148.08553 148.08553 158000 -13861.271 -13861.271 -14010.595 -14010.595 288.87816 288.87816 47789.651 47789.651 1037.0653 1037.0653 Loop time of 9.70602 on 1 procs for 1000 steps with 4000 atoms Performance: 8.902 ns/day, 2.696 hours/ns, 103.029 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4899 | 9.4899 | 9.4899 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046986 | 0.046986 | 0.046986 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15228 | 0.15228 | 0.15228 | 0.0 | 1.57 Other | | 0.01684 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565544 ave 565544 max 565544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565544 Ave neighs/atom = 141.386 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.341746270209, Press = -0.278337899966513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -13861.271 -13861.271 -14010.595 -14010.595 288.87816 288.87816 47789.651 47789.651 1037.0653 1037.0653 159000 -13855.285 -13855.285 -14008.371 -14008.371 296.1551 296.1551 47843.694 47843.694 -198.27806 -198.27806 Loop time of 9.84948 on 1 procs for 1000 steps with 4000 atoms Performance: 8.772 ns/day, 2.736 hours/ns, 101.528 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6324 | 9.6324 | 9.6324 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047093 | 0.047093 | 0.047093 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15292 | 0.15292 | 0.15292 | 0.0 | 1.55 Other | | 0.01703 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565518 ave 565518 max 565518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565518 Ave neighs/atom = 141.38 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.327734284117, Press = -0.245629371748887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -13855.285 -13855.285 -14008.371 -14008.371 296.1551 296.1551 47843.694 47843.694 -198.27806 -198.27806 160000 -13860.823 -13860.823 -14009.693 -14009.693 287.99945 287.99945 47833.757 47833.757 -157.95468 -157.95468 Loop time of 9.47402 on 1 procs for 1000 steps with 4000 atoms Performance: 9.120 ns/day, 2.632 hours/ns, 105.552 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2609 | 9.2609 | 9.2609 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045867 | 0.045867 | 0.045867 | 0.0 | 0.48 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.15066 | 0.15066 | 0.15066 | 0.0 | 1.59 Other | | 0.01657 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565216 ave 565216 max 565216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565216 Ave neighs/atom = 141.304 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 47836.6461585551 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0