# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.917371600866318*${_u_distance} variable latticeconst_converted equal 3.917371600866318*1 lattice fcc ${latticeconst_converted} lattice fcc 3.91737160086632 Lattice spacing in x,y,z = 3.9173716 3.9173716 3.9173716 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (39.173716 39.173716 39.173716) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtCu__MO_070797404269_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 60115.2021282468 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.2021282468/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.2021282468/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.2021282468/(1*1*${_u_distance}) variable V0_metal equal 60115.2021282468/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 60115.2021282468*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 60115.2021282468 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22918.129 -22918.129 -23080 -23080 313.15 313.15 60115.202 60115.202 2876.04 2876.04 1000 -22752.866 -22752.866 -22913.444 -22913.444 310.64881 310.64881 60733.703 60733.703 596.91704 596.91704 Loop time of 48.0432 on 1 procs for 1000 steps with 4000 atoms Performance: 1.798 ns/day, 13.345 hours/ns, 20.815 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.746 | 47.746 | 47.746 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038463 | 0.038463 | 0.038463 | 0.0 | 0.08 Output | 5.33e-05 | 5.33e-05 | 5.33e-05 | 0.0 | 0.00 Modify | 0.23957 | 0.23957 | 0.23957 | 0.0 | 0.50 Other | | 0.01911 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22752.866 -22752.866 -22913.444 -22913.444 310.64881 310.64881 60733.703 60733.703 596.91704 596.91704 2000 -22759.371 -22759.371 -22915.368 -22915.368 301.7871 301.7871 60706.675 60706.675 966.60623 966.60623 Loop time of 49.856 on 1 procs for 1000 steps with 4000 atoms Performance: 1.733 ns/day, 13.849 hours/ns, 20.058 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.604 | 49.604 | 49.604 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038355 | 0.038355 | 0.038355 | 0.0 | 0.08 Output | 4.98e-05 | 4.98e-05 | 4.98e-05 | 0.0 | 0.00 Modify | 0.19149 | 0.19149 | 0.19149 | 0.0 | 0.38 Other | | 0.02173 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311874.0 ave 311874 max 311874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311874 Ave neighs/atom = 77.968500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22759.371 -22759.371 -22915.368 -22915.368 301.7871 301.7871 60706.675 60706.675 966.60623 966.60623 3000 -22759.961 -22759.961 -22919.611 -22919.611 308.85379 308.85379 60724.979 60724.979 137.29695 137.29695 Loop time of 49.7349 on 1 procs for 1000 steps with 4000 atoms Performance: 1.737 ns/day, 13.815 hours/ns, 20.107 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.521 | 49.521 | 49.521 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038189 | 0.038189 | 0.038189 | 0.0 | 0.08 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.15692 | 0.15692 | 0.15692 | 0.0 | 0.32 Other | | 0.01874 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311890.0 ave 311890 max 311890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311890 Ave neighs/atom = 77.972500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22759.961 -22759.961 -22919.611 -22919.611 308.85379 308.85379 60724.979 60724.979 137.29695 137.29695 4000 -22755.636 -22755.636 -22923.466 -22923.466 324.67794 324.67794 60715.315 60715.315 123.58187 123.58187 Loop time of 50.6028 on 1 procs for 1000 steps with 4000 atoms Performance: 1.707 ns/day, 14.056 hours/ns, 19.762 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.346 | 50.346 | 50.346 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038563 | 0.038563 | 0.038563 | 0.0 | 0.08 Output | 3.92e-05 | 3.92e-05 | 3.92e-05 | 0.0 | 0.00 Modify | 0.19872 | 0.19872 | 0.19872 | 0.0 | 0.39 Other | | 0.01901 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311904.0 ave 311904 max 311904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311904 Ave neighs/atom = 77.976000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22755.636 -22755.636 -22923.466 -22923.466 324.67794 324.67794 60715.315 60715.315 123.58187 123.58187 5000 -22762.177 -22762.177 -22924.55 -22924.55 314.1209 314.1209 60708.809 60708.809 112.05159 112.05159 Loop time of 51.1759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.688 ns/day, 14.216 hours/ns, 19.540 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.93 | 50.93 | 50.93 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038324 | 0.038324 | 0.038324 | 0.0 | 0.07 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.18817 | 0.18817 | 0.18817 | 0.0 | 0.37 Other | | 0.01903 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311924.0 ave 311924 max 311924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311924 Ave neighs/atom = 77.981000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 308.325123593065, Press = -356.800774412644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22762.177 -22762.177 -22924.55 -22924.55 314.1209 314.1209 60708.809 60708.809 112.05159 112.05159 6000 -22753.907 -22753.907 -22920.113 -22920.113 321.53736 321.53736 60786.914 60786.914 -1698.3478 -1698.3478 Loop time of 51.4412 on 1 procs for 1000 steps with 4000 atoms Performance: 1.680 ns/day, 14.289 hours/ns, 19.440 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.201 | 51.201 | 51.201 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058588 | 0.058588 | 0.058588 | 0.0 | 0.11 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.16316 | 0.16316 | 0.16316 | 0.0 | 0.32 Other | | 0.0189 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311918.0 ave 311918 max 311918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311918 Ave neighs/atom = 77.979500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.524047275887, Press = -29.624684307393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22753.907 -22753.907 -22920.113 -22920.113 321.53736 321.53736 60786.914 60786.914 -1698.3478 -1698.3478 7000 -22762.186 -22762.186 -22921.339 -22921.339 307.89196 307.89196 60796.491 60796.491 -2202.2757 -2202.2757 Loop time of 50.4445 on 1 procs for 1000 steps with 4000 atoms Performance: 1.713 ns/day, 14.012 hours/ns, 19.824 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.226 | 50.226 | 50.226 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037871 | 0.037871 | 0.037871 | 0.0 | 0.08 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16141 | 0.16141 | 0.16141 | 0.0 | 0.32 Other | | 0.01883 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311920.0 ave 311920 max 311920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311920 Ave neighs/atom = 77.980000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.723085770185, Press = 2.51931435417152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22762.186 -22762.186 -22921.339 -22921.339 307.89196 307.89196 60796.491 60796.491 -2202.2757 -2202.2757 8000 -22761.484 -22761.484 -22920.892 -22920.892 308.38628 308.38628 60747.971 60747.971 -762.7059 -762.7059 Loop time of 51.9762 on 1 procs for 1000 steps with 4000 atoms Performance: 1.662 ns/day, 14.438 hours/ns, 19.240 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.685 | 51.685 | 51.685 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038401 | 0.038401 | 0.038401 | 0.0 | 0.07 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.23365 | 0.23365 | 0.23365 | 0.0 | 0.45 Other | | 0.01909 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311868.0 ave 311868 max 311868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311868 Ave neighs/atom = 77.967000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.90677009488, Press = 8.31654372954975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22761.484 -22761.484 -22920.892 -22920.892 308.38628 308.38628 60747.971 60747.971 -762.7059 -762.7059 9000 -22751.859 -22751.859 -22919.095 -22919.095 323.5286 323.5286 60712.115 60712.115 606.81587 606.81587 Loop time of 51.5614 on 1 procs for 1000 steps with 4000 atoms Performance: 1.676 ns/day, 14.323 hours/ns, 19.394 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.317 | 51.317 | 51.317 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038292 | 0.038292 | 0.038292 | 0.0 | 0.07 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.18646 | 0.18646 | 0.18646 | 0.0 | 0.36 Other | | 0.01945 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311902.0 ave 311902 max 311902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311902 Ave neighs/atom = 77.975500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.208064209864, Press = 2.807905245983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22751.859 -22751.859 -22919.095 -22919.095 323.5286 323.5286 60712.115 60712.115 606.81587 606.81587 10000 -22759.486 -22759.486 -22922.794 -22922.794 315.93105 315.93105 60692.477 60692.477 797.66176 797.66176 Loop time of 52.6523 on 1 procs for 1000 steps with 4000 atoms Performance: 1.641 ns/day, 14.626 hours/ns, 18.993 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.392 | 52.392 | 52.392 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038466 | 0.038466 | 0.038466 | 0.0 | 0.07 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.20352 | 0.20352 | 0.20352 | 0.0 | 0.39 Other | | 0.01871 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311894.0 ave 311894 max 311894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311894 Ave neighs/atom = 77.973500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.458733071708, Press = -3.76855802896837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22759.486 -22759.486 -22922.794 -22922.794 315.93105 315.93105 60692.477 60692.477 797.66176 797.66176 11000 -22755.404 -22755.404 -22917.79 -22917.79 314.14763 314.14763 60714.644 60714.644 510.98143 510.98143 Loop time of 49.0862 on 1 procs for 1000 steps with 4000 atoms Performance: 1.760 ns/day, 13.635 hours/ns, 20.372 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.845 | 48.845 | 48.845 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038215 | 0.038215 | 0.038215 | 0.0 | 0.08 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.18345 | 0.18345 | 0.18345 | 0.0 | 0.37 Other | | 0.01901 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311892.0 ave 311892 max 311892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311892 Ave neighs/atom = 77.973000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.735154534206, Press = -4.99301713271576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22755.404 -22755.404 -22917.79 -22917.79 314.14763 314.14763 60714.644 60714.644 510.98143 510.98143 12000 -22760.641 -22760.641 -22922.257 -22922.257 312.65642 312.65642 60735.017 60735.017 -474.77052 -474.77052 Loop time of 46.2691 on 1 procs for 1000 steps with 4000 atoms Performance: 1.867 ns/day, 12.853 hours/ns, 21.613 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.017 | 46.017 | 46.017 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03865 | 0.03865 | 0.03865 | 0.0 | 0.08 Output | 7.18e-05 | 7.18e-05 | 7.18e-05 | 0.0 | 0.00 Modify | 0.19486 | 0.19486 | 0.19486 | 0.0 | 0.42 Other | | 0.01893 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311872.0 ave 311872 max 311872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311872 Ave neighs/atom = 77.968000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.73057076928, Press = -5.08458038467972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22760.641 -22760.641 -22922.257 -22922.257 312.65642 312.65642 60735.017 60735.017 -474.77052 -474.77052 13000 -22758.557 -22758.557 -22923.647 -22923.647 319.37834 319.37834 60781.354 60781.354 -1808.9941 -1808.9941 Loop time of 62.5572 on 1 procs for 1000 steps with 4000 atoms Performance: 1.381 ns/day, 17.377 hours/ns, 15.985 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.191 | 62.191 | 62.191 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078945 | 0.078945 | 0.078945 | 0.0 | 0.13 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.24818 | 0.24818 | 0.24818 | 0.0 | 0.40 Other | | 0.03901 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311926.0 ave 311926 max 311926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311926 Ave neighs/atom = 77.981500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.926174541181, Press = -5.16601835381575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22758.557 -22758.557 -22923.647 -22923.647 319.37834 319.37834 60781.354 60781.354 -1808.9941 -1808.9941 14000 -22753.226 -22753.226 -22913.803 -22913.803 310.64634 310.64634 60817.355 60817.355 -2096.6487 -2096.6487 Loop time of 66.4407 on 1 procs for 1000 steps with 4000 atoms Performance: 1.300 ns/day, 18.456 hours/ns, 15.051 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.038 | 66.038 | 66.038 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058334 | 0.058334 | 0.058334 | 0.0 | 0.09 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.30427 | 0.30427 | 0.30427 | 0.0 | 0.46 Other | | 0.03986 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311914.0 ave 311914 max 311914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311914 Ave neighs/atom = 77.978500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.953027349276, Press = 2.6242721739092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22753.226 -22753.226 -22913.803 -22913.803 310.64634 310.64634 60817.355 60817.355 -2096.6487 -2096.6487 15000 -22759.088 -22759.088 -22922.309 -22922.309 315.7625 315.7625 60720.989 60720.989 93.839548 93.839548 Loop time of 63.762 on 1 procs for 1000 steps with 4000 atoms Performance: 1.355 ns/day, 17.712 hours/ns, 15.683 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.369 | 63.369 | 63.369 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059149 | 0.059149 | 0.059149 | 0.0 | 0.09 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.31518 | 0.31518 | 0.31518 | 0.0 | 0.49 Other | | 0.01915 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311860.0 ave 311860 max 311860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311860 Ave neighs/atom = 77.965000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.040986649024, Press = 2.62633691209049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22759.088 -22759.088 -22922.309 -22922.309 315.7625 315.7625 60720.989 60720.989 93.839548 93.839548 16000 -22757.615 -22757.615 -22917.324 -22917.324 308.96862 308.96862 60705.722 60705.722 854.9542 854.9542 Loop time of 61.3334 on 1 procs for 1000 steps with 4000 atoms Performance: 1.409 ns/day, 17.037 hours/ns, 16.304 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.013 | 61.013 | 61.013 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038103 | 0.038103 | 0.038103 | 0.0 | 0.06 Output | 7.72e-05 | 7.72e-05 | 7.72e-05 | 0.0 | 0.00 Modify | 0.26307 | 0.26307 | 0.26307 | 0.0 | 0.43 Other | | 0.01886 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311918.0 ave 311918 max 311918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311918 Ave neighs/atom = 77.979500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.99288076221, Press = 0.264218744607955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22757.615 -22757.615 -22917.324 -22917.324 308.96862 308.96862 60705.722 60705.722 854.9542 854.9542 17000 -22753.421 -22753.421 -22918.206 -22918.206 318.78608 318.78608 60705.833 60705.833 948.90274 948.90274 Loop time of 61.4113 on 1 procs for 1000 steps with 4000 atoms Performance: 1.407 ns/day, 17.059 hours/ns, 16.284 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.128 | 61.128 | 61.128 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061065 | 0.061065 | 0.061065 | 0.0 | 0.10 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.20284 | 0.20284 | 0.20284 | 0.0 | 0.33 Other | | 0.01898 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311908.0 ave 311908 max 311908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311908 Ave neighs/atom = 77.977000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.99981154536, Press = -0.773356707190434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22753.421 -22753.421 -22918.206 -22918.206 318.78608 318.78608 60705.833 60705.833 948.90274 948.90274 18000 -22760.109 -22760.109 -22921.439 -22921.439 312.10309 312.10309 60709.437 60709.437 362.32537 362.32537 Loop time of 63.4584 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.627 hours/ns, 15.758 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.036 | 63.036 | 63.036 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098398 | 0.098398 | 0.098398 | 0.0 | 0.16 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.28446 | 0.28446 | 0.28446 | 0.0 | 0.45 Other | | 0.03953 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311920.0 ave 311920 max 311920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311920 Ave neighs/atom = 77.980000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.092806348802, Press = -2.8361799552354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22760.109 -22760.109 -22921.439 -22921.439 312.10309 312.10309 60709.437 60709.437 362.32537 362.32537 19000 -22762.042 -22762.042 -22921.637 -22921.637 308.74656 308.74656 60750.994 60750.994 -879.49213 -879.49213 Loop time of 65.5123 on 1 procs for 1000 steps with 4000 atoms Performance: 1.319 ns/day, 18.198 hours/ns, 15.264 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.193 | 65.193 | 65.193 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098362 | 0.098362 | 0.098362 | 0.0 | 0.15 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.20197 | 0.20197 | 0.20197 | 0.0 | 0.31 Other | | 0.0189 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311922.0 ave 311922 max 311922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311922 Ave neighs/atom = 77.980500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.085414453617, Press = -3.72560357359806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22762.042 -22762.042 -22921.637 -22921.637 308.74656 308.74656 60750.994 60750.994 -879.49213 -879.49213 20000 -22757.631 -22757.631 -22920.641 -22920.641 315.35376 315.35376 60802.438 60802.438 -2269.8611 -2269.8611 Loop time of 64.1547 on 1 procs for 1000 steps with 4000 atoms Performance: 1.347 ns/day, 17.821 hours/ns, 15.587 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.859 | 63.859 | 63.859 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058181 | 0.058181 | 0.058181 | 0.0 | 0.09 Output | 5e-05 | 5e-05 | 5e-05 | 0.0 | 0.00 Modify | 0.21852 | 0.21852 | 0.21852 | 0.0 | 0.34 Other | | 0.01875 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311910.0 ave 311910 max 311910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311910 Ave neighs/atom = 77.977500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.897481365507, Press = -1.45178011495022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22757.631 -22757.631 -22920.641 -22920.641 315.35376 315.35376 60802.438 60802.438 -2269.8611 -2269.8611 21000 -22765.088 -22765.088 -22924.093 -22924.093 307.60448 307.60448 60750.648 60750.648 -1040.8611 -1040.8611 Loop time of 63.8031 on 1 procs for 1000 steps with 4000 atoms Performance: 1.354 ns/day, 17.723 hours/ns, 15.673 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.45 | 63.45 | 63.45 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088054 | 0.088054 | 0.088054 | 0.0 | 0.14 Output | 5.73e-05 | 5.73e-05 | 5.73e-05 | 0.0 | 0.00 Modify | 0.22662 | 0.22662 | 0.22662 | 0.0 | 0.36 Other | | 0.03886 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311860.0 ave 311860 max 311860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311860 Ave neighs/atom = 77.965000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.782305875957, Press = 0.36584592796649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22765.088 -22765.088 -22924.093 -22924.093 307.60448 307.60448 60750.648 60750.648 -1040.8611 -1040.8611 22000 -22760.137 -22760.137 -22920.309 -22920.309 309.86361 309.86361 60701.193 60701.193 734.81964 734.81964 Loop time of 68.1149 on 1 procs for 1000 steps with 4000 atoms Performance: 1.268 ns/day, 18.921 hours/ns, 14.681 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.776 | 67.776 | 67.776 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041287 | 0.041287 | 0.041287 | 0.0 | 0.06 Output | 6.01e-05 | 6.01e-05 | 6.01e-05 | 0.0 | 0.00 Modify | 0.25311 | 0.25311 | 0.25311 | 0.0 | 0.37 Other | | 0.04404 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311888.0 ave 311888 max 311888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311888 Ave neighs/atom = 77.972000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.694577583625, Press = 0.349988295837376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22760.137 -22760.137 -22920.309 -22920.309 309.86361 309.86361 60701.193 60701.193 734.81964 734.81964 23000 -22749.901 -22749.901 -22918.149 -22918.149 325.48662 325.48662 60726.659 60726.659 326.18718 326.18718 Loop time of 65.4657 on 1 procs for 1000 steps with 4000 atoms Performance: 1.320 ns/day, 18.185 hours/ns, 15.275 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.135 | 65.135 | 65.135 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079648 | 0.079648 | 0.079648 | 0.0 | 0.12 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.23224 | 0.23224 | 0.23224 | 0.0 | 0.35 Other | | 0.01923 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311920.0 ave 311920 max 311920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311920 Ave neighs/atom = 77.980000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.718791848945, Press = -0.816363264910461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22749.901 -22749.901 -22918.149 -22918.149 325.48662 325.48662 60726.659 60726.659 326.18718 326.18718 24000 -22760.944 -22760.944 -22923.341 -22923.341 314.16705 314.16705 60728.54 60728.54 -335.23371 -335.23371 Loop time of 61.7292 on 1 procs for 1000 steps with 4000 atoms Performance: 1.400 ns/day, 17.147 hours/ns, 16.200 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.428 | 61.428 | 61.428 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07858 | 0.07858 | 0.07858 | 0.0 | 0.13 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.20366 | 0.20366 | 0.20366 | 0.0 | 0.33 Other | | 0.01878 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311892.0 ave 311892 max 311892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311892 Ave neighs/atom = 77.973000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.774116821142, Press = -1.12251235187041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22760.944 -22760.944 -22923.341 -22923.341 314.16705 314.16705 60728.54 60728.54 -335.23371 -335.23371 25000 -22753.773 -22753.773 -22917.443 -22917.443 316.62987 316.62987 60724.213 60724.213 312.57637 312.57637 Loop time of 59.9342 on 1 procs for 1000 steps with 4000 atoms Performance: 1.442 ns/day, 16.648 hours/ns, 16.685 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.582 | 59.582 | 59.582 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038416 | 0.038416 | 0.038416 | 0.0 | 0.06 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.22463 | 0.22463 | 0.22463 | 0.0 | 0.37 Other | | 0.0889 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311906.0 ave 311906 max 311906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311906 Ave neighs/atom = 77.976500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.830991808809, Press = -0.795010293610816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22753.773 -22753.773 -22917.443 -22917.443 316.62987 316.62987 60724.213 60724.213 312.57637 312.57637 26000 -22756.786 -22756.786 -22917.786 -22917.786 311.46474 311.46474 60717.609 60717.609 394.18983 394.18983 Loop time of 59.2729 on 1 procs for 1000 steps with 4000 atoms Performance: 1.458 ns/day, 16.465 hours/ns, 16.871 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.032 | 59.032 | 59.032 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038754 | 0.038754 | 0.038754 | 0.0 | 0.07 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.18392 | 0.18392 | 0.18392 | 0.0 | 0.31 Other | | 0.01874 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311914.0 ave 311914 max 311914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311914 Ave neighs/atom = 77.978500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.811500862471, Press = -1.18536844055203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22756.786 -22756.786 -22917.786 -22917.786 311.46474 311.46474 60717.609 60717.609 394.18983 394.18983 27000 -22764.223 -22764.223 -22926.282 -22926.282 313.51423 313.51423 60729.986 60729.986 -659.39019 -659.39019 Loop time of 60.1028 on 1 procs for 1000 steps with 4000 atoms Performance: 1.438 ns/day, 16.695 hours/ns, 16.638 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.75 | 59.75 | 59.75 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079009 | 0.079009 | 0.079009 | 0.0 | 0.13 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.2547 | 0.2547 | 0.2547 | 0.0 | 0.42 Other | | 0.01865 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311896.0 ave 311896 max 311896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311896 Ave neighs/atom = 77.974000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.717975543264, Press = -1.71990970830904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22764.223 -22764.223 -22926.282 -22926.282 313.51423 313.51423 60729.986 60729.986 -659.39019 -659.39019 28000 -22758.862 -22758.862 -22922.448 -22922.448 316.46962 316.46962 60788.868 60788.868 -2079.6495 -2079.6495 Loop time of 60.6039 on 1 procs for 1000 steps with 4000 atoms Performance: 1.426 ns/day, 16.834 hours/ns, 16.501 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.308 | 60.308 | 60.308 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05859 | 0.05859 | 0.05859 | 0.0 | 0.10 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.21661 | 0.21661 | 0.21661 | 0.0 | 0.36 Other | | 0.02031 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311904.0 ave 311904 max 311904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311904 Ave neighs/atom = 77.976000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.644617862552, Press = -1.22627444780474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22758.862 -22758.862 -22922.448 -22922.448 316.46962 316.46962 60788.868 60788.868 -2079.6495 -2079.6495 29000 -22754.561 -22754.561 -22918.647 -22918.647 317.43503 317.43503 60760.46 60760.46 -823.61552 -823.61552 Loop time of 58.2661 on 1 procs for 1000 steps with 4000 atoms Performance: 1.483 ns/day, 16.185 hours/ns, 17.163 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.003 | 58.003 | 58.003 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058878 | 0.058878 | 0.058878 | 0.0 | 0.10 Output | 4.12e-05 | 4.12e-05 | 4.12e-05 | 0.0 | 0.00 Modify | 0.18558 | 0.18558 | 0.18558 | 0.0 | 0.32 Other | | 0.01873 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311900.0 ave 311900 max 311900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311900 Ave neighs/atom = 77.975000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.598307671246, Press = 0.750303229312824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22754.561 -22754.561 -22918.647 -22918.647 317.43503 317.43503 60760.46 60760.46 -823.61552 -823.61552 30000 -22761.017 -22761.017 -22923.708 -22923.708 314.73636 314.73636 60680.819 60680.819 1029.6502 1029.6502 Loop time of 62.7669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.377 ns/day, 17.435 hours/ns, 15.932 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.416 | 62.416 | 62.416 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0882 | 0.0882 | 0.0882 | 0.0 | 0.14 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.24364 | 0.24364 | 0.24364 | 0.0 | 0.39 Other | | 0.01945 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311886.0 ave 311886 max 311886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311886 Ave neighs/atom = 77.971500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.634293632834, Press = 1.05590056511383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22761.017 -22761.017 -22923.708 -22923.708 314.73636 314.73636 60680.819 60680.819 1029.6502 1029.6502 31000 -22754.577 -22754.577 -22916.543 -22916.543 313.33495 313.33495 60680.373 60680.373 1665.675 1665.675 Loop time of 57.9705 on 1 procs for 1000 steps with 4000 atoms Performance: 1.490 ns/day, 16.103 hours/ns, 17.250 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.689 | 57.689 | 57.689 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058207 | 0.058207 | 0.058207 | 0.0 | 0.10 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.20416 | 0.20416 | 0.20416 | 0.0 | 0.35 Other | | 0.01912 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311920.0 ave 311920 max 311920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311920 Ave neighs/atom = 77.980000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.669089374607, Press = -0.693639444779017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22754.577 -22754.577 -22916.543 -22916.543 313.33495 313.33495 60680.373 60680.373 1665.675 1665.675 32000 -22761.888 -22761.888 -22920.618 -22920.618 307.0729 307.0729 60709.297 60709.297 428.04038 428.04038 Loop time of 56.4136 on 1 procs for 1000 steps with 4000 atoms Performance: 1.532 ns/day, 15.670 hours/ns, 17.726 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.117 | 56.117 | 56.117 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058402 | 0.058402 | 0.058402 | 0.0 | 0.10 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.21907 | 0.21907 | 0.21907 | 0.0 | 0.39 Other | | 0.01887 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311914.0 ave 311914 max 311914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311914 Ave neighs/atom = 77.978500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.703383191624, Press = -1.2335156091152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22761.888 -22761.888 -22920.618 -22920.618 307.0729 307.0729 60709.297 60709.297 428.04038 428.04038 33000 -22755.816 -22755.816 -22920.032 -22920.032 317.68636 317.68636 60745.746 60745.746 -553.43978 -553.43978 Loop time of 55.8545 on 1 procs for 1000 steps with 4000 atoms Performance: 1.547 ns/day, 15.515 hours/ns, 17.904 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.628 | 55.628 | 55.628 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03819 | 0.03819 | 0.03819 | 0.0 | 0.07 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16942 | 0.16942 | 0.16942 | 0.0 | 0.30 Other | | 0.01883 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311890.0 ave 311890 max 311890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311890 Ave neighs/atom = 77.972500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.687881203392, Press = -1.24526326569639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22755.816 -22755.816 -22920.032 -22920.032 317.68636 317.68636 60745.746 60745.746 -553.43978 -553.43978 34000 -22759.418 -22759.418 -22923.164 -22923.164 316.77666 316.77666 60756.246 60756.246 -999.46721 -999.46721 Loop time of 54.303 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.084 hours/ns, 18.415 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.024 | 54.024 | 54.024 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057993 | 0.057993 | 0.057993 | 0.0 | 0.11 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.20217 | 0.20217 | 0.20217 | 0.0 | 0.37 Other | | 0.01864 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311898.0 ave 311898 max 311898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311898 Ave neighs/atom = 77.974500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.685817079525, Press = -0.671161295134714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22759.418 -22759.418 -22923.164 -22923.164 316.77666 316.77666 60756.246 60756.246 -999.46721 -999.46721 35000 -22758.128 -22758.128 -22920.088 -22920.088 313.32393 313.32393 60778.17 60778.17 -1405.3345 -1405.3345 Loop time of 55.2321 on 1 procs for 1000 steps with 4000 atoms Performance: 1.564 ns/day, 15.342 hours/ns, 18.105 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.99 | 54.99 | 54.99 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03844 | 0.03844 | 0.03844 | 0.0 | 0.07 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.18386 | 0.18386 | 0.18386 | 0.0 | 0.33 Other | | 0.01992 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311902.0 ave 311902 max 311902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311902 Ave neighs/atom = 77.975500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.738558890661, Press = 1.57404379584462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22758.128 -22758.128 -22920.088 -22920.088 313.32393 313.32393 60778.17 60778.17 -1405.3345 -1405.3345 36000 -22756.485 -22756.485 -22919.62 -22919.62 315.59541 315.59541 60681.662 60681.662 1441.9185 1441.9185 Loop time of 52.3501 on 1 procs for 1000 steps with 4000 atoms Performance: 1.650 ns/day, 14.542 hours/ns, 19.102 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.061 | 52.061 | 52.061 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08684 | 0.08684 | 0.08684 | 0.0 | 0.17 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.18299 | 0.18299 | 0.18299 | 0.0 | 0.35 Other | | 0.01897 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311914.0 ave 311914 max 311914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311914 Ave neighs/atom = 77.978500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.746555350011, Press = 1.24041551735541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22756.485 -22756.485 -22919.62 -22919.62 315.59541 315.59541 60681.662 60681.662 1441.9185 1441.9185 37000 -22762.801 -22762.801 -22920.94 -22920.94 305.93167 305.93167 60678.676 60678.676 1262.1558 1262.1558 Loop time of 52.0623 on 1 procs for 1000 steps with 4000 atoms Performance: 1.660 ns/day, 14.462 hours/ns, 19.208 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.776 | 51.776 | 51.776 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058138 | 0.058138 | 0.058138 | 0.0 | 0.11 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.2092 | 0.2092 | 0.2092 | 0.0 | 0.40 Other | | 0.01876 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311890.0 ave 311890 max 311890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311890 Ave neighs/atom = 77.972500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.756979222762, Press = -0.142947802477787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22762.801 -22762.801 -22920.94 -22920.94 305.93167 305.93167 60678.676 60678.676 1262.1558 1262.1558 38000 -22757.527 -22757.527 -22919.931 -22919.931 314.182 314.182 60722.205 60722.205 212.42499 212.42499 Loop time of 51.524 on 1 procs for 1000 steps with 4000 atoms Performance: 1.677 ns/day, 14.312 hours/ns, 19.408 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.277 | 51.277 | 51.277 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043645 | 0.043645 | 0.043645 | 0.0 | 0.08 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.18479 | 0.18479 | 0.18479 | 0.0 | 0.36 Other | | 0.01883 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311912.0 ave 311912 max 311912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311912 Ave neighs/atom = 77.978000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.698956333207, Press = -0.700820651352761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22757.527 -22757.527 -22919.931 -22919.931 314.182 314.182 60722.205 60722.205 212.42499 212.42499 39000 -22762.78 -22762.78 -22923.545 -22923.545 311.01057 311.01057 60755.643 60755.643 -1079.1228 -1079.1228 Loop time of 51.0098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.694 ns/day, 14.169 hours/ns, 19.604 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.762 | 50.762 | 50.762 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059079 | 0.059079 | 0.059079 | 0.0 | 0.12 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.16967 | 0.16967 | 0.16967 | 0.0 | 0.33 Other | | 0.01865 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311888.0 ave 311888 max 311888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311888 Ave neighs/atom = 77.972000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.651355032415, Press = -1.13834408941145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22762.78 -22762.78 -22923.545 -22923.545 311.01057 311.01057 60755.643 60755.643 -1079.1228 -1079.1228 40000 -22754.668 -22754.668 -22919.745 -22919.745 319.35386 319.35386 60825.336 60825.336 -2715.8569 -2715.8569 Loop time of 52.2314 on 1 procs for 1000 steps with 4000 atoms Performance: 1.654 ns/day, 14.509 hours/ns, 19.146 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.907 | 51.907 | 51.907 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061944 | 0.061944 | 0.061944 | 0.0 | 0.12 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.22393 | 0.22393 | 0.22393 | 0.0 | 0.43 Other | | 0.03863 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311904.0 ave 311904 max 311904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311904 Ave neighs/atom = 77.976000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.647420070487, Press = 0.0311923379228264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22754.668 -22754.668 -22919.745 -22919.745 319.35386 319.35386 60825.336 60825.336 -2715.8569 -2715.8569 41000 -22756.769 -22756.769 -22919.859 -22919.859 315.50887 315.50887 60748.653 60748.653 -624.03708 -624.03708 Loop time of 48.5059 on 1 procs for 1000 steps with 4000 atoms Performance: 1.781 ns/day, 13.474 hours/ns, 20.616 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.287 | 48.287 | 48.287 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038085 | 0.038085 | 0.038085 | 0.0 | 0.08 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.16211 | 0.16211 | 0.16211 | 0.0 | 0.33 Other | | 0.01866 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311914.0 ave 311914 max 311914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311914 Ave neighs/atom = 77.978500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.634838953909, Press = 1.08881350610802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22756.769 -22756.769 -22919.859 -22919.859 315.50887 315.50887 60748.653 60748.653 -624.03708 -624.03708 42000 -22759.03 -22759.03 -22922.431 -22922.431 316.11026 316.11026 60685.214 60685.214 1098.8571 1098.8571 Loop time of 49.6972 on 1 procs for 1000 steps with 4000 atoms Performance: 1.739 ns/day, 13.805 hours/ns, 20.122 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.476 | 49.476 | 49.476 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03919 | 0.03919 | 0.03919 | 0.0 | 0.08 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.16363 | 0.16363 | 0.16363 | 0.0 | 0.33 Other | | 0.01866 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311908.0 ave 311908 max 311908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311908 Ave neighs/atom = 77.977000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.680653764758, Press = 0.504620674433539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22759.03 -22759.03 -22922.431 -22922.431 316.11026 316.11026 60685.214 60685.214 1098.8571 1098.8571 43000 -22757.74 -22757.74 -22920.169 -22920.169 314.2309 314.2309 60670.363 60670.363 1702.4273 1702.4273 Loop time of 51.2048 on 1 procs for 1000 steps with 4000 atoms Performance: 1.687 ns/day, 14.224 hours/ns, 19.529 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.981 | 50.981 | 50.981 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037997 | 0.037997 | 0.037997 | 0.0 | 0.07 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.16663 | 0.16663 | 0.16663 | 0.0 | 0.33 Other | | 0.01876 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311956.0 ave 311956 max 311956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311956 Ave neighs/atom = 77.989000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.657661768132, Press = -0.367218720572362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22757.74 -22757.74 -22920.169 -22920.169 314.2309 314.2309 60670.363 60670.363 1702.4273 1702.4273 44000 -22758.26 -22758.26 -22921.836 -22921.836 316.4476 316.4476 60716.486 60716.486 238.85742 238.85742 Loop time of 46.439 on 1 procs for 1000 steps with 4000 atoms Performance: 1.861 ns/day, 12.900 hours/ns, 21.534 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.191 | 46.191 | 46.191 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037876 | 0.037876 | 0.037876 | 0.0 | 0.08 Output | 5.76e-05 | 5.76e-05 | 5.76e-05 | 0.0 | 0.00 Modify | 0.19133 | 0.19133 | 0.19133 | 0.0 | 0.41 Other | | 0.01879 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311912.0 ave 311912 max 311912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311912 Ave neighs/atom = 77.978000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.652237272402, Press = -1.05245676916429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22758.26 -22758.26 -22921.836 -22921.836 316.4476 316.4476 60716.486 60716.486 238.85742 238.85742 45000 -22757.678 -22757.678 -22921.577 -22921.577 317.07367 317.07367 60752.36 60752.36 -832.16095 -832.16095 Loop time of 46.262 on 1 procs for 1000 steps with 4000 atoms Performance: 1.868 ns/day, 12.851 hours/ns, 21.616 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.041 | 46.041 | 46.041 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038013 | 0.038013 | 0.038013 | 0.0 | 0.08 Output | 5.9e-05 | 5.9e-05 | 5.9e-05 | 0.0 | 0.00 Modify | 0.16392 | 0.16392 | 0.16392 | 0.0 | 0.35 Other | | 0.0188 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311904.0 ave 311904 max 311904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311904 Ave neighs/atom = 77.976000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.597488849883, Press = -0.797024576172627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22757.678 -22757.678 -22921.577 -22921.577 317.07367 317.07367 60752.36 60752.36 -832.16095 -832.16095 46000 -22764.679 -22764.679 -22923.703 -22923.703 307.64328 307.64328 60740.781 60740.781 -842.1818 -842.1818 Loop time of 47.3485 on 1 procs for 1000 steps with 4000 atoms Performance: 1.825 ns/day, 13.152 hours/ns, 21.120 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.083 | 47.083 | 47.083 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05845 | 0.05845 | 0.05845 | 0.0 | 0.12 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.18551 | 0.18551 | 0.18551 | 0.0 | 0.39 Other | | 0.02154 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311916.0 ave 311916 max 311916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311916 Ave neighs/atom = 77.979000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.551901151974, Press = -0.3620050928089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22764.679 -22764.679 -22923.703 -22923.703 307.64328 307.64328 60740.781 60740.781 -842.1818 -842.1818 47000 -22760.722 -22760.722 -22925.396 -22925.396 318.57382 318.57382 60742.295 60742.295 -930.03385 -930.03385 Loop time of 46.0317 on 1 procs for 1000 steps with 4000 atoms Performance: 1.877 ns/day, 12.787 hours/ns, 21.724 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.793 | 45.793 | 45.793 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037809 | 0.037809 | 0.037809 | 0.0 | 0.08 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.18216 | 0.18216 | 0.18216 | 0.0 | 0.40 Other | | 0.01874 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311916.0 ave 311916 max 311916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311916 Ave neighs/atom = 77.979000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.5359504049, Press = 0.0700333202767618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22760.722 -22760.722 -22925.396 -22925.396 318.57382 318.57382 60742.295 60742.295 -930.03385 -930.03385 48000 -22754.439 -22754.439 -22920.97 -22920.97 322.16676 322.16676 60739.474 60739.474 -370.58634 -370.58634 Loop time of 47.0852 on 1 procs for 1000 steps with 4000 atoms Performance: 1.835 ns/day, 13.079 hours/ns, 21.238 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.844 | 46.844 | 46.844 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03812 | 0.03812 | 0.03812 | 0.0 | 0.08 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.18398 | 0.18398 | 0.18398 | 0.0 | 0.39 Other | | 0.01883 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311914.0 ave 311914 max 311914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311914 Ave neighs/atom = 77.978500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.562341174648, Press = 0.847019954306788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -22754.439 -22754.439 -22920.97 -22920.97 322.16676 322.16676 60739.474 60739.474 -370.58634 -370.58634 49000 -22759.79 -22759.79 -22924.249 -22924.249 318.15693 318.15693 60634.407 60634.407 2409.2257 2409.2257 Loop time of 47.6857 on 1 procs for 1000 steps with 4000 atoms Performance: 1.812 ns/day, 13.246 hours/ns, 20.971 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.462 | 47.462 | 47.462 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038354 | 0.038354 | 0.038354 | 0.0 | 0.08 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.16648 | 0.16648 | 0.16648 | 0.0 | 0.35 Other | | 0.01876 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311892.0 ave 311892 max 311892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311892 Ave neighs/atom = 77.973000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.561377319409, Press = 0.511131464594527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -22759.79 -22759.79 -22924.249 -22924.249 318.15693 318.15693 60634.407 60634.407 2409.2257 2409.2257 50000 -22758.736 -22758.736 -22920.416 -22920.416 312.78193 312.78193 60688.494 60688.494 1010.6343 1010.6343 Loop time of 47.8883 on 1 procs for 1000 steps with 4000 atoms Performance: 1.804 ns/day, 13.302 hours/ns, 20.882 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.664 | 47.664 | 47.664 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038344 | 0.038344 | 0.038344 | 0.0 | 0.08 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.16508 | 0.16508 | 0.16508 | 0.0 | 0.34 Other | | 0.02093 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311934.0 ave 311934 max 311934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311934 Ave neighs/atom = 77.983500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.571612535214, Press = -0.51658628687597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -22758.736 -22758.736 -22920.416 -22920.416 312.78193 312.78193 60688.494 60688.494 1010.6343 1010.6343 51000 -22756.773 -22756.773 -22922.468 -22922.468 320.54957 320.54957 60733.317 60733.317 -282.8087 -282.8087 Loop time of 45.6527 on 1 procs for 1000 steps with 4000 atoms Performance: 1.893 ns/day, 12.681 hours/ns, 21.905 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.412 | 45.412 | 45.412 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058128 | 0.058128 | 0.058128 | 0.0 | 0.13 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.16377 | 0.16377 | 0.16377 | 0.0 | 0.36 Other | | 0.0187 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311920.0 ave 311920 max 311920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311920 Ave neighs/atom = 77.980000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.562975923569, Press = -0.799276923975675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -22756.773 -22756.773 -22922.468 -22922.468 320.54957 320.54957 60733.317 60733.317 -282.8087 -282.8087 52000 -22760.162 -22760.162 -22920.157 -22920.157 309.52125 309.52125 60755.409 60755.409 -982.93939 -982.93939 Loop time of 42.9691 on 1 procs for 1000 steps with 4000 atoms Performance: 2.011 ns/day, 11.936 hours/ns, 23.273 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.749 | 42.749 | 42.749 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038699 | 0.038699 | 0.038699 | 0.0 | 0.09 Output | 6.06e-05 | 6.06e-05 | 6.06e-05 | 0.0 | 0.00 Modify | 0.16248 | 0.16248 | 0.16248 | 0.0 | 0.38 Other | | 0.01874 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311900.0 ave 311900 max 311900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311900 Ave neighs/atom = 77.975000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.56954580246, Press = -0.78639371481371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -22760.162 -22760.162 -22920.157 -22920.157 309.52125 309.52125 60755.409 60755.409 -982.93939 -982.93939 53000 -22752.063 -22752.063 -22917.97 -22917.97 320.95787 320.95787 60814.41 60814.41 -2312.8328 -2312.8328 Loop time of 42.9899 on 1 procs for 1000 steps with 4000 atoms Performance: 2.010 ns/day, 11.942 hours/ns, 23.261 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.745 | 42.745 | 42.745 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037779 | 0.037779 | 0.037779 | 0.0 | 0.09 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.17625 | 0.17625 | 0.17625 | 0.0 | 0.41 Other | | 0.03047 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311908.0 ave 311908 max 311908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311908 Ave neighs/atom = 77.977000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.598283802773, Press = 0.0927616657852693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -22752.063 -22752.063 -22917.97 -22917.97 320.95787 320.95787 60814.41 60814.41 -2312.8328 -2312.8328 54000 -22757.089 -22757.089 -22919.465 -22919.465 314.12768 314.12768 60732.839 60732.839 -206.74499 -206.74499 Loop time of 42.837 on 1 procs for 1000 steps with 4000 atoms Performance: 2.017 ns/day, 11.899 hours/ns, 23.344 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.619 | 42.619 | 42.619 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037436 | 0.037436 | 0.037436 | 0.0 | 0.09 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16192 | 0.16192 | 0.16192 | 0.0 | 0.38 Other | | 0.0186 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311906.0 ave 311906 max 311906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311906 Ave neighs/atom = 77.976500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.593235178081, Press = 1.10670882126946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -22757.089 -22757.089 -22919.465 -22919.465 314.12768 314.12768 60732.839 60732.839 -206.74499 -206.74499 55000 -22766.672 -22766.672 -22925.475 -22925.475 307.21428 307.21428 60674.321 60674.321 946.97063 946.97063 Loop time of 42.8202 on 1 procs for 1000 steps with 4000 atoms Performance: 2.018 ns/day, 11.894 hours/ns, 23.353 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.574 | 42.574 | 42.574 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04366 | 0.04366 | 0.04366 | 0.0 | 0.10 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.18352 | 0.18352 | 0.18352 | 0.0 | 0.43 Other | | 0.01871 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311876.0 ave 311876 max 311876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311876 Ave neighs/atom = 77.969000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.552274861825, Press = 0.203369057121666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -22766.672 -22766.672 -22925.475 -22925.475 307.21428 307.21428 60674.321 60674.321 946.97063 946.97063 56000 -22757.391 -22757.391 -22919.589 -22919.589 313.78196 313.78196 60698.048 60698.048 787.11405 787.11405 Loop time of 43.7871 on 1 procs for 1000 steps with 4000 atoms Performance: 1.973 ns/day, 12.163 hours/ns, 22.838 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.566 | 43.566 | 43.566 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03883 | 0.03883 | 0.03883 | 0.0 | 0.09 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.16339 | 0.16339 | 0.16339 | 0.0 | 0.37 Other | | 0.01883 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311922.0 ave 311922 max 311922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311922 Ave neighs/atom = 77.980500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.526104792859, Press = -0.400699282396529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -22757.391 -22757.391 -22919.589 -22919.589 313.78196 313.78196 60698.048 60698.048 787.11405 787.11405 57000 -22753.293 -22753.293 -22918.383 -22918.383 319.37828 319.37828 60740.938 60740.938 -254.49135 -254.49135 Loop time of 44.6098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.937 ns/day, 12.392 hours/ns, 22.417 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.373 | 44.373 | 44.373 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03866 | 0.03866 | 0.03866 | 0.0 | 0.09 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.17909 | 0.17909 | 0.17909 | 0.0 | 0.40 Other | | 0.01902 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311924.0 ave 311924 max 311924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311924 Ave neighs/atom = 77.981000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.521520692092, Press = -0.634096731073636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -22753.293 -22753.293 -22918.383 -22918.383 319.37828 319.37828 60740.938 60740.938 -254.49135 -254.49135 58000 -22760.075 -22760.075 -22920.22 -22920.22 309.81063 309.81063 60747.874 60747.874 -749.9483 -749.9483 Loop time of 43.43 on 1 procs for 1000 steps with 4000 atoms Performance: 1.989 ns/day, 12.064 hours/ns, 23.026 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.211 | 43.211 | 43.211 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037685 | 0.037685 | 0.037685 | 0.0 | 0.09 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16221 | 0.16221 | 0.16221 | 0.0 | 0.37 Other | | 0.01861 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311876.0 ave 311876 max 311876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311876 Ave neighs/atom = 77.969000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.544632393812, Press = -0.327899176582368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -22760.075 -22760.075 -22920.22 -22920.22 309.81063 309.81063 60747.874 60747.874 -749.9483 -749.9483 59000 -22757.855 -22757.855 -22920.813 -22920.813 315.25319 315.25319 60786.751 60786.751 -1814.4446 -1814.4446 Loop time of 44.1961 on 1 procs for 1000 steps with 4000 atoms Performance: 1.955 ns/day, 12.277 hours/ns, 22.626 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.975 | 43.975 | 43.975 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037983 | 0.037983 | 0.037983 | 0.0 | 0.09 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.16401 | 0.16401 | 0.16401 | 0.0 | 0.37 Other | | 0.01892 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311938.0 ave 311938 max 311938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311938 Ave neighs/atom = 77.984500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.574104790061, Press = 0.144569319594944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -22757.855 -22757.855 -22920.813 -22920.813 315.25319 315.25319 60786.751 60786.751 -1814.4446 -1814.4446 60000 -22756.772 -22756.772 -22918.873 -22918.873 313.59557 313.59557 60748.132 60748.132 -484.32828 -484.32828 Loop time of 43.55 on 1 procs for 1000 steps with 4000 atoms Performance: 1.984 ns/day, 12.097 hours/ns, 22.962 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.311 | 43.311 | 43.311 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037819 | 0.037819 | 0.037819 | 0.0 | 0.09 Output | 7.26e-05 | 7.26e-05 | 7.26e-05 | 0.0 | 0.00 Modify | 0.18205 | 0.18205 | 0.18205 | 0.0 | 0.42 Other | | 0.01869 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311904.0 ave 311904 max 311904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311904 Ave neighs/atom = 77.976000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.560326382699, Press = 0.735708521981202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -22756.772 -22756.772 -22918.873 -22918.873 313.59557 313.59557 60748.132 60748.132 -484.32828 -484.32828 61000 -22762.198 -22762.198 -22922.123 -22922.123 309.3858 309.3858 60687.93 60687.93 958.10244 958.10244 Loop time of 42.4551 on 1 procs for 1000 steps with 4000 atoms Performance: 2.035 ns/day, 11.793 hours/ns, 23.554 timesteps/s 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.215 | 42.215 | 42.215 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037586 | 0.037586 | 0.037586 | 0.0 | 0.09 Output | 5.34e-05 | 5.34e-05 | 5.34e-05 | 0.0 | 0.00 Modify | 0.18416 | 0.18416 | 0.18416 | 0.0 | 0.43 Other | | 0.0187 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311890.0 ave 311890 max 311890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311890 Ave neighs/atom = 77.972500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.558762974746, Press = 0.365399223234665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -22762.198 -22762.198 -22922.123 -22922.123 309.3858 309.3858 60687.93 60687.93 958.10244 958.10244 62000 -22753.288 -22753.288 -22920.371 -22920.371 323.23243 323.23243 60700.375 60700.375 839.38129 839.38129 Loop time of 40.948 on 1 procs for 1000 steps with 4000 atoms Performance: 2.110 ns/day, 11.374 hours/ns, 24.421 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.724 | 40.724 | 40.724 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037632 | 0.037632 | 0.037632 | 0.0 | 0.09 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.16754 | 0.16754 | 0.16754 | 0.0 | 0.41 Other | | 0.01848 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311920.0 ave 311920 max 311920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311920 Ave neighs/atom = 77.980000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.575983592586, Press = -0.252070025785847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -22753.288 -22753.288 -22920.371 -22920.371 323.23243 323.23243 60700.375 60700.375 839.38129 839.38129 63000 -22760.487 -22760.487 -22920.962 -22920.962 310.45129 310.45129 60717.17 60717.17 195.03781 195.03781 Loop time of 40.6964 on 1 procs for 1000 steps with 4000 atoms Performance: 2.123 ns/day, 11.305 hours/ns, 24.572 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.482 | 40.482 | 40.482 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03716 | 0.03716 | 0.03716 | 0.0 | 0.09 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.15938 | 0.15938 | 0.15938 | 0.0 | 0.39 Other | | 0.0183 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311888.0 ave 311888 max 311888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311888 Ave neighs/atom = 77.972000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.592403288114, Press = -0.771598263583571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -22760.487 -22760.487 -22920.962 -22920.962 310.45129 310.45129 60717.17 60717.17 195.03781 195.03781 64000 -22758.731 -22758.731 -22918.884 -22918.884 309.8264 309.8264 60764.127 60764.127 -1089.1802 -1089.1802 Loop time of 40.5329 on 1 procs for 1000 steps with 4000 atoms Performance: 2.132 ns/day, 11.259 hours/ns, 24.671 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.318 | 40.318 | 40.318 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036932 | 0.036932 | 0.036932 | 0.0 | 0.09 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.15963 | 0.15963 | 0.15963 | 0.0 | 0.39 Other | | 0.01835 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311910.0 ave 311910 max 311910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311910 Ave neighs/atom = 77.977500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.581358232784, Press = -0.491874051689801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -22758.731 -22758.731 -22918.884 -22918.884 309.8264 309.8264 60764.127 60764.127 -1089.1802 -1089.1802 65000 -22761.358 -22761.358 -22922.534 -22922.534 311.80719 311.80719 60737.872 60737.872 -596.5496 -596.5496 Loop time of 41.4982 on 1 procs for 1000 steps with 4000 atoms Performance: 2.082 ns/day, 11.527 hours/ns, 24.097 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.277 | 41.277 | 41.277 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037866 | 0.037866 | 0.037866 | 0.0 | 0.09 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.16432 | 0.16432 | 0.16432 | 0.0 | 0.40 Other | | 0.01851 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311884.0 ave 311884 max 311884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311884 Ave neighs/atom = 77.971000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.556658171254, Press = -0.0685061740616052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -22761.358 -22761.358 -22922.534 -22922.534 311.80719 311.80719 60737.872 60737.872 -596.5496 -596.5496 66000 -22761.831 -22761.831 -22922.951 -22922.951 311.69778 311.69778 60720.633 60720.633 -62.736947 -62.736947 Loop time of 40.8018 on 1 procs for 1000 steps with 4000 atoms Performance: 2.118 ns/day, 11.334 hours/ns, 24.509 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.586 | 40.586 | 40.586 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036978 | 0.036978 | 0.036978 | 0.0 | 0.09 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.15999 | 0.15999 | 0.15999 | 0.0 | 0.39 Other | | 0.01828 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311922.0 ave 311922 max 311922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311922 Ave neighs/atom = 77.980500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.542273630038, Press = -0.139154321720582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -22761.831 -22761.831 -22922.951 -22922.951 311.69778 311.69778 60720.633 60720.633 -62.736947 -62.736947 67000 -22756.685 -22756.685 -22920.246 -22920.246 316.41938 316.41938 60717.733 60717.733 271.06545 271.06545 Loop time of 41.572 on 1 procs for 1000 steps with 4000 atoms Performance: 2.078 ns/day, 11.548 hours/ns, 24.055 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.355 | 41.355 | 41.355 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037625 | 0.037625 | 0.037625 | 0.0 | 0.09 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.16125 | 0.16125 | 0.16125 | 0.0 | 0.39 Other | | 0.0184 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311900.0 ave 311900 max 311900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311900 Ave neighs/atom = 77.975000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.505377751379, Press = -0.376720120521629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -22756.685 -22756.685 -22920.246 -22920.246 316.41938 316.41938 60717.733 60717.733 271.06545 271.06545 68000 -22761.629 -22761.629 -22922.136 -22922.136 310.512 310.512 60717.533 60717.533 7.6734944 7.6734944 Loop time of 41.4451 on 1 procs for 1000 steps with 4000 atoms Performance: 2.085 ns/day, 11.513 hours/ns, 24.128 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.227 | 41.227 | 41.227 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037414 | 0.037414 | 0.037414 | 0.0 | 0.09 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16194 | 0.16194 | 0.16194 | 0.0 | 0.39 Other | | 0.01844 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311930.0 ave 311930 max 311930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311930 Ave neighs/atom = 77.982500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.478511690023, Press = -0.428050514300925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -22761.629 -22761.629 -22922.136 -22922.136 310.512 310.512 60717.533 60717.533 7.6734944 7.6734944 69000 -22756.07 -22756.07 -22919.485 -22919.485 316.13661 316.13661 60727.765 60727.765 71.368096 71.368096 Loop time of 41.7012 on 1 procs for 1000 steps with 4000 atoms Performance: 2.072 ns/day, 11.584 hours/ns, 23.980 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.481 | 41.481 | 41.481 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038983 | 0.038983 | 0.038983 | 0.0 | 0.09 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.16275 | 0.16275 | 0.16275 | 0.0 | 0.39 Other | | 0.01858 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311932.0 ave 311932 max 311932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311932 Ave neighs/atom = 77.983000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.472272473056, Press = -0.566745730731193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -22756.07 -22756.07 -22919.485 -22919.485 316.13661 316.13661 60727.765 60727.765 71.368096 71.368096 70000 -22762.686 -22762.686 -22922.722 -22922.722 309.60133 309.60133 60753.599 60753.599 -989.22537 -989.22537 Loop time of 39.7116 on 1 procs for 1000 steps with 4000 atoms Performance: 2.176 ns/day, 11.031 hours/ns, 25.182 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.5 | 39.5 | 39.5 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036331 | 0.036331 | 0.036331 | 0.0 | 0.09 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.15762 | 0.15762 | 0.15762 | 0.0 | 0.40 Other | | 0.01795 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311886.0 ave 311886 max 311886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311886 Ave neighs/atom = 77.971500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.4463386222, Press = -0.572536382764893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -22762.686 -22762.686 -22922.722 -22922.722 309.60133 309.60133 60753.599 60753.599 -989.22537 -989.22537 71000 -22756.831 -22756.831 -22919.58 -22919.58 314.84891 314.84891 60795.649 60795.649 -1939.7644 -1939.7644 Loop time of 39.6604 on 1 procs for 1000 steps with 4000 atoms Performance: 2.178 ns/day, 11.017 hours/ns, 25.214 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.449 | 39.449 | 39.449 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036387 | 0.036387 | 0.036387 | 0.0 | 0.09 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.15728 | 0.15728 | 0.15728 | 0.0 | 0.40 Other | | 0.01789 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311916.0 ave 311916 max 311916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311916 Ave neighs/atom = 77.979000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.440325859376, Press = -0.0645245657392858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -22756.831 -22756.831 -22919.58 -22919.58 314.84891 314.84891 60795.649 60795.649 -1939.7644 -1939.7644 72000 -22756.733 -22756.733 -22919.464 -22919.464 314.81395 314.81395 60728.149 60728.149 18.353133 18.353133 Loop time of 39.4786 on 1 procs for 1000 steps with 4000 atoms Performance: 2.189 ns/day, 10.966 hours/ns, 25.330 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.267 | 39.267 | 39.267 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036612 | 0.036612 | 0.036612 | 0.0 | 0.09 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.15759 | 0.15759 | 0.15759 | 0.0 | 0.40 Other | | 0.01782 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311872.0 ave 311872 max 311872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311872 Ave neighs/atom = 77.968000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.426104408788, Press = 0.546747871887928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -22756.733 -22756.733 -22919.464 -22919.464 314.81395 314.81395 60728.149 60728.149 18.353133 18.353133 73000 -22761.584 -22761.584 -22921.45 -22921.45 309.27126 309.27126 60692.226 60692.226 807.74215 807.74215 Loop time of 39.2319 on 1 procs for 1000 steps with 4000 atoms Performance: 2.202 ns/day, 10.898 hours/ns, 25.489 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.019 | 39.019 | 39.019 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036206 | 0.036206 | 0.036206 | 0.0 | 0.09 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.1583 | 0.1583 | 0.1583 | 0.0 | 0.40 Other | | 0.01795 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311888.0 ave 311888 max 311888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311888 Ave neighs/atom = 77.972000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.436502509381, Press = -0.0221857463703727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -22761.584 -22761.584 -22921.45 -22921.45 309.27126 309.27126 60692.226 60692.226 807.74215 807.74215 74000 -22758.505 -22758.505 -22919.581 -22919.581 311.61231 311.61231 60710.317 60710.317 441.26777 441.26777 Loop time of 42.8693 on 1 procs for 1000 steps with 4000 atoms Performance: 2.015 ns/day, 11.908 hours/ns, 23.327 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.657 | 42.657 | 42.657 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036762 | 0.036762 | 0.036762 | 0.0 | 0.09 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.15788 | 0.15788 | 0.15788 | 0.0 | 0.37 Other | | 0.01808 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311868.0 ave 311868 max 311868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311868 Ave neighs/atom = 77.967000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.439897152945, Press = -0.13308247708363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -22758.505 -22758.505 -22919.581 -22919.581 311.61231 311.61231 60710.317 60710.317 441.26777 441.26777 75000 -22757.342 -22757.342 -22920.877 -22920.877 316.36929 316.36929 60713.864 60713.864 349.95648 349.95648 Loop time of 52.7611 on 1 procs for 1000 steps with 4000 atoms Performance: 1.638 ns/day, 14.656 hours/ns, 18.953 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.502 | 52.502 | 52.502 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038027 | 0.038027 | 0.038027 | 0.0 | 0.07 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.20301 | 0.20301 | 0.20301 | 0.0 | 0.38 Other | | 0.01853 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311888.0 ave 311888 max 311888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311888 Ave neighs/atom = 77.972000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.411868680967, Press = -0.170260971654734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -22757.342 -22757.342 -22920.877 -22920.877 316.36929 316.36929 60713.864 60713.864 349.95648 349.95648 76000 -22756.273 -22756.273 -22917.343 -22917.343 311.60095 311.60095 60715.94 60715.94 573.92523 573.92523 Loop time of 50.8525 on 1 procs for 1000 steps with 4000 atoms Performance: 1.699 ns/day, 14.126 hours/ns, 19.665 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.632 | 50.632 | 50.632 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03787 | 0.03787 | 0.03787 | 0.0 | 0.07 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16421 | 0.16421 | 0.16421 | 0.0 | 0.32 Other | | 0.01859 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311914.0 ave 311914 max 311914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311914 Ave neighs/atom = 77.978500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.390050640735, Press = -0.616015621841385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -22756.273 -22756.273 -22917.343 -22917.343 311.60095 311.60095 60715.94 60715.94 573.92523 573.92523 77000 -22764.576 -22764.576 -22920.463 -22920.463 301.57208 301.57208 60727.413 60727.413 -128.6488 -128.6488 Loop time of 53.6927 on 1 procs for 1000 steps with 4000 atoms Performance: 1.609 ns/day, 14.915 hours/ns, 18.625 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.441 | 53.441 | 53.441 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049078 | 0.049078 | 0.049078 | 0.0 | 0.09 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.18345 | 0.18345 | 0.18345 | 0.0 | 0.34 Other | | 0.01893 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311890.0 ave 311890 max 311890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311890 Ave neighs/atom = 77.972500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.370038726175, Press = -0.600170602934235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -22764.576 -22764.576 -22920.463 -22920.463 301.57208 301.57208 60727.413 60727.413 -128.6488 -128.6488 78000 -22756.993 -22756.993 -22920.329 -22920.329 315.98347 315.98347 60768.522 60768.522 -1309.9562 -1309.9562 Loop time of 52.2929 on 1 procs for 1000 steps with 4000 atoms Performance: 1.652 ns/day, 14.526 hours/ns, 19.123 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.992 | 51.992 | 51.992 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058863 | 0.058863 | 0.058863 | 0.0 | 0.11 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.22314 | 0.22314 | 0.22314 | 0.0 | 0.43 Other | | 0.01862 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311900.0 ave 311900 max 311900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311900 Ave neighs/atom = 77.975000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.345111627751, Press = -0.308677496800955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -22756.993 -22756.993 -22920.329 -22920.329 315.98347 315.98347 60768.522 60768.522 -1309.9562 -1309.9562 79000 -22764.967 -22764.967 -22926.5 -22926.5 312.49653 312.49653 60728.327 60728.327 -657.08723 -657.08723 Loop time of 49.4181 on 1 procs for 1000 steps with 4000 atoms Performance: 1.748 ns/day, 13.727 hours/ns, 20.236 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.132 | 49.132 | 49.132 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059586 | 0.059586 | 0.059586 | 0.0 | 0.12 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.20764 | 0.20764 | 0.20764 | 0.0 | 0.42 Other | | 0.01869 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311900.0 ave 311900 max 311900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311900 Ave neighs/atom = 77.975000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.332296649916, Press = 0.259410599869354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -22764.967 -22764.967 -22926.5 -22926.5 312.49653 312.49653 60728.327 60728.327 -657.08723 -657.08723 80000 -22758.188 -22758.188 -22918.907 -22918.907 310.92064 310.92064 60670.735 60670.735 1651.8227 1651.8227 Loop time of 50.0206 on 1 procs for 1000 steps with 4000 atoms Performance: 1.727 ns/day, 13.895 hours/ns, 19.992 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.702 | 49.702 | 49.702 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077673 | 0.077673 | 0.077673 | 0.0 | 0.16 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.22245 | 0.22245 | 0.22245 | 0.0 | 0.44 Other | | 0.01855 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311936.0 ave 311936 max 311936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311936 Ave neighs/atom = 77.984000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.307592838954, Press = 0.455922371787415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -22758.188 -22758.188 -22918.907 -22918.907 310.92064 310.92064 60670.735 60670.735 1651.8227 1651.8227 81000 -22754.557 -22754.557 -22917.732 -22917.732 315.6718 315.6718 60672.637 60672.637 1837.0382 1837.0382 Loop time of 50.3313 on 1 procs for 1000 steps with 4000 atoms Performance: 1.717 ns/day, 13.981 hours/ns, 19.868 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.036 | 50.036 | 50.036 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037662 | 0.037662 | 0.037662 | 0.0 | 0.07 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.21933 | 0.21933 | 0.21933 | 0.0 | 0.44 Other | | 0.0385 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311898.0 ave 311898 max 311898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311898 Ave neighs/atom = 77.974500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 60724.8979485176 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0