# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5672931745648393*${_u_distance} variable latticeconst_converted equal 3.5672931745648393*1 lattice diamond ${latticeconst_converted} lattice diamond 3.56729317456484 Lattice spacing in x,y,z = 3.5672932 3.5672932 3.5672932 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.672932 35.672932 35.672932) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_000 pair_coeff * * C #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 45395.8767928428 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45395.8767928428/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45395.8767928428/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45395.8767928428/(1*1*${_u_distance}) variable V0_metal equal 45395.8767928428/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45395.8767928428*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45395.8767928428 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58640.579 -58640.579 -58943.682 -58943.682 293.15 293.15 45395.877 45395.877 7131.7563 7131.7563 1000 -58312.757 -58312.757 -58638.842 -58638.842 315.37753 315.37753 45595.113 45595.113 2037.3879 2037.3879 Loop time of 796.616 on 1 procs for 1000 steps with 8000 atoms Performance: 0.108 ns/day, 221.282 hours/ns, 1.255 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 795.83 | 795.83 | 795.83 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12422 | 0.12422 | 0.12422 | 0.0 | 0.02 Output | 5.45e-05 | 5.45e-05 | 5.45e-05 | 0.0 | 0.00 Modify | 0.63047 | 0.63047 | 0.63047 | 0.0 | 0.08 Other | | 0.03468 | | | 0.00 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 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: 2.19200e+06 ave 2.192e+06 max 2.192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2192000 Ave neighs/atom = 274.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58312.757 -58312.757 -58638.842 -58638.842 315.37753 315.37753 45595.113 45595.113 2037.3879 2037.3879 2000 -58342.901 -58342.901 -58648.901 -58648.901 295.95157 295.95157 45612.471 45612.471 -532.96121 -532.96121 Loop time of 991.151 on 1 procs for 1000 steps with 8000 atoms Performance: 0.087 ns/day, 275.320 hours/ns, 1.009 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 990.38 | 990.38 | 990.38 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10409 | 0.10409 | 0.10409 | 0.0 | 0.01 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.5836 | 0.5836 | 0.5836 | 0.0 | 0.06 Other | | 0.0791 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191970 Ave neighs/atom = 273.99625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58342.901 -58342.901 -58648.901 -58648.901 295.95157 295.95157 45612.471 45612.471 -532.96121 -532.96121 3000 -58331.606 -58331.606 -58632.965 -58632.965 291.46354 291.46354 45627.69 45627.69 -1368.025 -1368.025 Loop time of 916.824 on 1 procs for 1000 steps with 8000 atoms Performance: 0.094 ns/day, 254.673 hours/ns, 1.091 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 916.17 | 916.17 | 916.17 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1635 | 0.1635 | 0.1635 | 0.0 | 0.02 Output | 5.49e-05 | 5.49e-05 | 5.49e-05 | 0.0 | 0.00 Modify | 0.45467 | 0.45467 | 0.45467 | 0.0 | 0.05 Other | | 0.0354 | | | 0.00 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191974 Ave neighs/atom = 273.99675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58331.606 -58331.606 -58632.965 -58632.965 291.46354 291.46354 45627.69 45627.69 -1368.025 -1368.025 4000 -58332.032 -58332.032 -58631.19 -58631.19 289.33404 289.33404 45627.794 45627.794 -1340.5168 -1340.5168 Loop time of 861.091 on 1 procs for 1000 steps with 8000 atoms Performance: 0.100 ns/day, 239.192 hours/ns, 1.161 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 860.37 | 860.37 | 860.37 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10346 | 0.10346 | 0.10346 | 0.0 | 0.01 Output | 5.39e-05 | 5.39e-05 | 5.39e-05 | 0.0 | 0.00 Modify | 0.54465 | 0.54465 | 0.54465 | 0.0 | 0.06 Other | | 0.07511 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191964 Ave neighs/atom = 273.99550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58332.032 -58332.032 -58631.19 -58631.19 289.33404 289.33404 45627.794 45627.794 -1340.5168 -1340.5168 5000 -58338.976 -58338.976 -58641.897 -58641.897 292.97443 292.97443 45617.002 45617.002 -749.12724 -749.12724 Loop time of 769.343 on 1 procs for 1000 steps with 8000 atoms Performance: 0.112 ns/day, 213.706 hours/ns, 1.300 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 768.71 | 768.71 | 768.71 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1347 | 0.1347 | 0.1347 | 0.0 | 0.02 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.42335 | 0.42335 | 0.42335 | 0.0 | 0.06 Other | | 0.07504 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191956 Ave neighs/atom = 273.99450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.949378037568, Press = 961.031614556753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58338.976 -58338.976 -58641.897 -58641.897 292.97443 292.97443 45617.002 45617.002 -749.12724 -749.12724 6000 -58328.2 -58328.2 -58635.229 -58635.229 296.94692 296.94692 45584.77 45584.77 2762.587 2762.587 Loop time of 762.249 on 1 procs for 1000 steps with 8000 atoms Performance: 0.113 ns/day, 211.736 hours/ns, 1.312 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 761.59 | 761.59 | 761.59 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16208 | 0.16208 | 0.16208 | 0.0 | 0.02 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.44626 | 0.44626 | 0.44626 | 0.0 | 0.06 Other | | 0.05499 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191952 Ave neighs/atom = 273.99400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.828212864997, Press = 124.311913147814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58328.2 -58328.2 -58635.229 -58635.229 296.94692 296.94692 45584.77 45584.77 2762.587 2762.587 7000 -58339.004 -58339.004 -58643.516 -58643.516 294.51282 294.51282 45570.187 45570.187 3741.8286 3741.8286 Loop time of 718.234 on 1 procs for 1000 steps with 8000 atoms Performance: 0.120 ns/day, 199.509 hours/ns, 1.392 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 717.53 | 717.53 | 717.53 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10207 | 0.10207 | 0.10207 | 0.0 | 0.01 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.5673 | 0.5673 | 0.5673 | 0.0 | 0.08 Other | | 0.03515 | | | 0.00 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191958 Ave neighs/atom = 273.99475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.953129555625, Press = 26.995642482467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58339.004 -58339.004 -58643.516 -58643.516 294.51282 294.51282 45570.187 45570.187 3741.8286 3741.8286 8000 -58331.265 -58331.265 -58641.021 -58641.021 299.58439 299.58439 45600.229 45600.229 1035.1666 1035.1666 Loop time of 719.643 on 1 procs for 1000 steps with 8000 atoms Performance: 0.120 ns/day, 199.901 hours/ns, 1.390 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 719.02 | 719.02 | 719.02 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1032 | 0.1032 | 0.1032 | 0.0 | 0.01 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.45726 | 0.45726 | 0.45726 | 0.0 | 0.06 Other | | 0.06053 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191978 Ave neighs/atom = 273.99725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.112475367308, Press = 5.21735608615867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58331.265 -58331.265 -58641.021 -58641.021 299.58439 299.58439 45600.229 45600.229 1035.1666 1035.1666 9000 -58334.125 -58334.125 -58633.822 -58633.822 289.85582 289.85582 45613.792 45613.792 -143.59412 -143.59412 Loop time of 695.055 on 1 procs for 1000 steps with 8000 atoms Performance: 0.124 ns/day, 193.071 hours/ns, 1.439 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 694.44 | 694.44 | 694.44 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089666 | 0.089666 | 0.089666 | 0.0 | 0.01 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.46994 | 0.46994 | 0.46994 | 0.0 | 0.07 Other | | 0.05508 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191958 Ave neighs/atom = 273.99475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.015728698958, Press = 2.62077683094617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58334.125 -58334.125 -58633.822 -58633.822 289.85582 289.85582 45613.792 45613.792 -143.59412 -143.59412 10000 -58338.478 -58338.478 -58641.334 -58641.334 292.91072 292.91072 45625.612 45625.612 -1548.9328 -1548.9328 Loop time of 710.336 on 1 procs for 1000 steps with 8000 atoms Performance: 0.122 ns/day, 197.315 hours/ns, 1.408 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 709.68 | 709.68 | 709.68 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11497 | 0.11497 | 0.11497 | 0.0 | 0.02 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.48354 | 0.48354 | 0.48354 | 0.0 | 0.07 Other | | 0.0554 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191938 Ave neighs/atom = 273.99225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.105253129951, Press = 3.29151411923458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58338.478 -58338.478 -58641.334 -58641.334 292.91072 292.91072 45625.612 45625.612 -1548.9328 -1548.9328 11000 -58329.618 -58329.618 -58631.432 -58631.432 291.90365 291.90365 45641.119 45641.119 -2640.379 -2640.379 Loop time of 612.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.141 ns/day, 170.250 hours/ns, 1.632 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 612.42 | 612.42 | 612.42 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10179 | 0.10179 | 0.10179 | 0.0 | 0.02 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.34684 | 0.34684 | 0.34684 | 0.0 | 0.06 Other | | 0.03468 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191976 Ave neighs/atom = 273.99700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.996467215116, Press = 8.92948451762078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58329.618 -58329.618 -58631.432 -58631.432 291.90365 291.90365 45641.119 45641.119 -2640.379 -2640.379 12000 -58339.187 -58339.187 -58640.167 -58640.167 291.09671 291.09671 45627.634 45627.634 -1775.0654 -1775.0654 Loop time of 589.827 on 1 procs for 1000 steps with 8000 atoms Performance: 0.146 ns/day, 163.841 hours/ns, 1.695 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 589.34 | 589.34 | 589.34 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081964 | 0.081964 | 0.081964 | 0.0 | 0.01 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.36744 | 0.36744 | 0.36744 | 0.0 | 0.06 Other | | 0.03469 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191950 Ave neighs/atom = 273.99375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.984340391953, Press = 18.2570766106023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58339.187 -58339.187 -58640.167 -58640.167 291.09671 291.09671 45627.634 45627.634 -1775.0654 -1775.0654 13000 -58332.422 -58332.422 -58631.395 -58631.395 289.15478 289.15478 45596.197 45596.197 1633.6215 1633.6215 Loop time of 604.756 on 1 procs for 1000 steps with 8000 atoms Performance: 0.143 ns/day, 167.988 hours/ns, 1.654 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 604.23 | 604.23 | 604.23 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13251 | 0.13251 | 0.13251 | 0.0 | 0.02 Output | 4.17e-05 | 4.17e-05 | 4.17e-05 | 0.0 | 0.00 Modify | 0.35162 | 0.35162 | 0.35162 | 0.0 | 0.06 Other | | 0.04022 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191958 Ave neighs/atom = 273.99475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.891348218073, Press = 14.8240736198751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58332.422 -58332.422 -58631.395 -58631.395 289.15478 289.15478 45596.197 45596.197 1633.6215 1633.6215 14000 -58339.651 -58339.651 -58640.157 -58640.157 290.63857 290.63857 45596.385 45596.385 1237.3837 1237.3837 Loop time of 602.593 on 1 procs for 1000 steps with 8000 atoms Performance: 0.143 ns/day, 167.387 hours/ns, 1.659 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 602.1 | 602.1 | 602.1 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082598 | 0.082598 | 0.082598 | 0.0 | 0.01 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.37227 | 0.37227 | 0.37227 | 0.0 | 0.06 Other | | 0.03496 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191954 Ave neighs/atom = 273.99425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.801372732659, Press = 5.65333919591325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58339.651 -58339.651 -58640.157 -58640.157 290.63857 290.63857 45596.385 45596.385 1237.3837 1237.3837 15000 -58334.346 -58334.346 -58639.419 -58639.419 295.055 295.055 45604.355 45604.355 646.94022 646.94022 Loop time of 589.578 on 1 procs for 1000 steps with 8000 atoms Performance: 0.147 ns/day, 163.772 hours/ns, 1.696 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 589.06 | 589.06 | 589.06 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10139 | 0.10139 | 0.10139 | 0.0 | 0.02 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.38266 | 0.38266 | 0.38266 | 0.0 | 0.06 Other | | 0.03466 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191966 Ave neighs/atom = 273.99575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.809233379357, Press = 2.40271777311736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58334.346 -58334.346 -58639.419 -58639.419 295.055 295.055 45604.355 45604.355 646.94022 646.94022 16000 -58330.791 -58330.791 -58634.207 -58634.207 293.45308 293.45308 45615.223 45615.223 -191.10214 -191.10214 Loop time of 614.592 on 1 procs for 1000 steps with 8000 atoms Performance: 0.141 ns/day, 170.720 hours/ns, 1.627 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 614.05 | 614.05 | 614.05 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12215 | 0.12215 | 0.12215 | 0.0 | 0.02 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.38763 | 0.38763 | 0.38763 | 0.0 | 0.06 Other | | 0.03493 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191956 Ave neighs/atom = 273.99450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.834097719482, Press = 0.913223536843333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58330.791 -58330.791 -58634.207 -58634.207 293.45308 293.45308 45615.223 45615.223 -191.10214 -191.10214 17000 -58337.41 -58337.41 -58631.991 -58631.991 284.90753 284.90753 45634.909 45634.909 -2214.4019 -2214.4019 Loop time of 608.302 on 1 procs for 1000 steps with 8000 atoms Performance: 0.142 ns/day, 168.973 hours/ns, 1.644 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 607.84 | 607.84 | 607.84 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093563 | 0.093563 | 0.093563 | 0.0 | 0.02 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.33078 | 0.33078 | 0.33078 | 0.0 | 0.05 Other | | 0.04106 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191954 Ave neighs/atom = 273.99425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.784528419343, Press = 0.226920750037494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58337.41 -58337.41 -58631.991 -58631.991 284.90753 284.90753 45634.909 45634.909 -2214.4019 -2214.4019 18000 -58330.432 -58330.432 -58637.752 -58637.752 297.22864 297.22864 45648.13 45648.13 -3423.8617 -3423.8617 Loop time of 615.514 on 1 procs for 1000 steps with 8000 atoms Performance: 0.140 ns/day, 170.976 hours/ns, 1.625 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 614.92 | 614.92 | 614.92 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10227 | 0.10227 | 0.10227 | 0.0 | 0.02 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.44071 | 0.44071 | 0.44071 | 0.0 | 0.07 Other | | 0.05509 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191946 Ave neighs/atom = 273.99325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.820182923938, Press = 4.72689032185873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58330.432 -58330.432 -58637.752 -58637.752 297.22864 297.22864 45648.13 45648.13 -3423.8617 -3423.8617 19000 -58335.448 -58335.448 -58636.04 -58636.04 290.7218 290.7218 45621.761 45621.761 -1027.8802 -1027.8802 Loop time of 612.594 on 1 procs for 1000 steps with 8000 atoms Performance: 0.141 ns/day, 170.165 hours/ns, 1.632 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 612.07 | 612.07 | 612.07 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091495 | 0.091495 | 0.091495 | 0.0 | 0.01 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.39308 | 0.39308 | 0.39308 | 0.0 | 0.06 Other | | 0.03524 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191946 Ave neighs/atom = 273.99325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.877529063067, Press = 8.10630604760025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58335.448 -58335.448 -58636.04 -58636.04 290.7218 290.7218 45621.761 45621.761 -1027.8802 -1027.8802 20000 -58339.419 -58339.419 -58635.086 -58635.086 285.95876 285.95876 45593.957 45593.957 1606.3695 1606.3695 Loop time of 605.529 on 1 procs for 1000 steps with 8000 atoms Performance: 0.143 ns/day, 168.202 hours/ns, 1.651 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 604.96 | 604.96 | 604.96 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081875 | 0.081875 | 0.081875 | 0.0 | 0.01 Output | 4.27e-05 | 4.27e-05 | 4.27e-05 | 0.0 | 0.00 Modify | 0.4487 | 0.4487 | 0.4487 | 0.0 | 0.07 Other | | 0.03501 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191966 Ave neighs/atom = 273.99575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.954743018976, Press = 6.56114323144538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58339.419 -58339.419 -58635.086 -58635.086 285.95876 285.95876 45593.957 45593.957 1606.3695 1606.3695 21000 -58331.363 -58331.363 -58636.879 -58636.879 295.48379 295.48379 45596.54 45596.54 1519.1055 1519.1055 Loop time of 602.93 on 1 procs for 1000 steps with 8000 atoms Performance: 0.143 ns/day, 167.481 hours/ns, 1.659 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 602.3 | 602.3 | 602.3 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082744 | 0.082744 | 0.082744 | 0.0 | 0.01 Output | 0.0003213 | 0.0003213 | 0.0003213 | 0.0 | 0.00 Modify | 0.51739 | 0.51739 | 0.51739 | 0.0 | 0.09 Other | | 0.03476 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191960 Ave neighs/atom = 273.99500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.906136440948, Press = 3.00177284500649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58331.363 -58331.363 -58636.879 -58636.879 295.48379 295.48379 45596.54 45596.54 1519.1055 1519.1055 22000 -58339.947 -58339.947 -58641.285 -58641.285 291.44348 291.44348 45605.704 45605.704 308.2594 308.2594 Loop time of 615.912 on 1 procs for 1000 steps with 8000 atoms Performance: 0.140 ns/day, 171.087 hours/ns, 1.624 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 615.3 | 615.3 | 615.3 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1023 | 0.1023 | 0.1023 | 0.0 | 0.02 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.47788 | 0.47788 | 0.47788 | 0.0 | 0.08 Other | | 0.03482 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191978 Ave neighs/atom = 273.99725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.854321152298, Press = 1.8508708969186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58339.947 -58339.947 -58641.285 -58641.285 291.44348 291.44348 45605.704 45605.704 308.2594 308.2594 23000 -58332.539 -58332.539 -58638.633 -58638.633 296.04328 296.04328 45614.144 45614.144 -230.26243 -230.26243 Loop time of 592.014 on 1 procs for 1000 steps with 8000 atoms Performance: 0.146 ns/day, 164.448 hours/ns, 1.689 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 591.46 | 591.46 | 591.46 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12127 | 0.12127 | 0.12127 | 0.0 | 0.02 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.38197 | 0.38197 | 0.38197 | 0.0 | 0.06 Other | | 0.05488 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191960 Ave neighs/atom = 273.99500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.831209954952, Press = 1.67919197617933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58332.539 -58332.539 -58638.633 -58638.633 296.04328 296.04328 45614.144 45614.144 -230.26243 -230.26243 24000 -58328.069 -58328.069 -58635.882 -58635.882 297.70546 297.70546 45618.767 45618.767 -534.88592 -534.88592 Loop time of 593.499 on 1 procs for 1000 steps with 8000 atoms Performance: 0.146 ns/day, 164.861 hours/ns, 1.685 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 593.03 | 593.03 | 593.03 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082074 | 0.082074 | 0.082074 | 0.0 | 0.01 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.3548 | 0.3548 | 0.3548 | 0.0 | 0.06 Other | | 0.03481 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191970 Ave neighs/atom = 273.99625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.849757490058, Press = 1.59603173680849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58328.069 -58328.069 -58635.882 -58635.882 297.70546 297.70546 45618.767 45618.767 -534.88592 -534.88592 25000 -58336.507 -58336.507 -58633.599 -58633.599 287.3362 287.3362 45623.473 45623.473 -1134.0938 -1134.0938 Loop time of 588.642 on 1 procs for 1000 steps with 8000 atoms Performance: 0.147 ns/day, 163.512 hours/ns, 1.699 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 588.12 | 588.12 | 588.12 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12483 | 0.12483 | 0.12483 | 0.0 | 0.02 Output | 5.26e-05 | 5.26e-05 | 5.26e-05 | 0.0 | 0.00 Modify | 0.36508 | 0.36508 | 0.36508 | 0.0 | 0.06 Other | | 0.03489 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191954 Ave neighs/atom = 273.99425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.916149724144, Press = 2.58988474989048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58336.507 -58336.507 -58633.599 -58633.599 287.3362 287.3362 45623.473 45623.473 -1134.0938 -1134.0938 26000 -58322.638 -58322.638 -58627.633 -58627.633 294.97967 294.97967 45620.798 45620.798 -420.09578 -420.09578 Loop time of 597.258 on 1 procs for 1000 steps with 8000 atoms Performance: 0.145 ns/day, 165.905 hours/ns, 1.674 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 596.73 | 596.73 | 596.73 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12241 | 0.12241 | 0.12241 | 0.0 | 0.02 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.37171 | 0.37171 | 0.37171 | 0.0 | 0.06 Other | | 0.03496 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191962 Ave neighs/atom = 273.99525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.97720998564, Press = 3.84716796505059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58322.638 -58322.638 -58627.633 -58627.633 294.97967 294.97967 45620.798 45620.798 -420.09578 -420.09578 27000 -58334.921 -58334.921 -58634.2 -58634.2 289.4518 289.4518 45593.84 45593.84 1747.7961 1747.7961 Loop time of 587.59 on 1 procs for 1000 steps with 8000 atoms Performance: 0.147 ns/day, 163.220 hours/ns, 1.702 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 587.15 | 587.15 | 587.15 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094276 | 0.094276 | 0.094276 | 0.0 | 0.02 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.30896 | 0.30896 | 0.30896 | 0.0 | 0.05 Other | | 0.03447 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191952 Ave neighs/atom = 273.99400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.005982286863, Press = 4.1432721043415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58334.921 -58334.921 -58634.2 -58634.2 289.4518 289.4518 45593.84 45593.84 1747.7961 1747.7961 28000 -58334.487 -58334.487 -58637.646 -58637.646 293.20361 293.20361 45572.073 45572.073 3779.6544 3779.6544 Loop time of 600.242 on 1 procs for 1000 steps with 8000 atoms Performance: 0.144 ns/day, 166.734 hours/ns, 1.666 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 599.69 | 599.69 | 599.69 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10256 | 0.10256 | 0.10256 | 0.0 | 0.02 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.41051 | 0.41051 | 0.41051 | 0.0 | 0.07 Other | | 0.0352 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191946 Ave neighs/atom = 273.99325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.022965147079, Press = 2.36326263503969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58334.487 -58334.487 -58637.646 -58637.646 293.20361 293.20361 45572.073 45572.073 3779.6544 3779.6544 29000 -58327.629 -58327.629 -58636.334 -58636.334 298.56802 298.56802 45582.792 45582.792 2937.4252 2937.4252 Loop time of 576.376 on 1 procs for 1000 steps with 8000 atoms Performance: 0.150 ns/day, 160.104 hours/ns, 1.735 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 575.9 | 575.9 | 575.9 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093018 | 0.093018 | 0.093018 | 0.0 | 0.02 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.34764 | 0.34764 | 0.34764 | 0.0 | 0.06 Other | | 0.0354 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191980 Ave neighs/atom = 273.99750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.042437183131, Press = -0.892417449140169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58327.629 -58327.629 -58636.334 -58636.334 298.56802 298.56802 45582.792 45582.792 2937.4252 2937.4252 30000 -58331.988 -58331.988 -58639.962 -58639.962 297.86106 297.86106 45613.878 45613.878 -257.1329 -257.1329 Loop time of 596.408 on 1 procs for 1000 steps with 8000 atoms Performance: 0.145 ns/day, 165.669 hours/ns, 1.677 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 595.96 | 595.96 | 595.96 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082728 | 0.082728 | 0.082728 | 0.0 | 0.01 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.3338 | 0.3338 | 0.3338 | 0.0 | 0.06 Other | | 0.03528 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191970 Ave neighs/atom = 273.99625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134724196066, Press = -0.294217340665461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58331.988 -58331.988 -58639.962 -58639.962 297.86106 297.86106 45613.878 45613.878 -257.1329 -257.1329 31000 -58334.941 -58334.941 -58636.382 -58636.382 291.54215 291.54215 45621.699 45621.699 -971.71492 -971.71492 Loop time of 788.141 on 1 procs for 1000 steps with 8000 atoms Performance: 0.110 ns/day, 218.928 hours/ns, 1.269 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 787.52 | 787.52 | 787.52 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082653 | 0.082653 | 0.082653 | 0.0 | 0.01 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.49834 | 0.49834 | 0.49834 | 0.0 | 0.06 Other | | 0.03487 | | | 0.00 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191936 Ave neighs/atom = 273.99200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134166189884, Press = 0.883923329293841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58334.941 -58334.941 -58636.382 -58636.382 291.54215 291.54215 45621.699 45621.699 -971.71492 -971.71492 32000 -58336.36 -58336.36 -58641.603 -58641.603 295.21943 295.21943 45623.206 45623.206 -1309.7566 -1309.7566 Loop time of 782.787 on 1 procs for 1000 steps with 8000 atoms Performance: 0.110 ns/day, 217.441 hours/ns, 1.277 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 782.03 | 782.03 | 782.03 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14817 | 0.14817 | 0.14817 | 0.0 | 0.02 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.56732 | 0.56732 | 0.56732 | 0.0 | 0.07 Other | | 0.03836 | | | 0.00 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191950 Ave neighs/atom = 273.99375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.157793369425, Press = 1.53376025876039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58336.36 -58336.36 -58641.603 -58641.603 295.21943 295.21943 45623.206 45623.206 -1309.7566 -1309.7566 33000 -58330.732 -58330.732 -58631.533 -58631.533 290.92354 290.92354 45620.683 45620.683 -682.395 -682.395 Loop time of 750.532 on 1 procs for 1000 steps with 8000 atoms Performance: 0.115 ns/day, 208.481 hours/ns, 1.332 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 749.71 | 749.71 | 749.71 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12409 | 0.12409 | 0.12409 | 0.0 | 0.02 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.58367 | 0.58367 | 0.58367 | 0.0 | 0.08 Other | | 0.1157 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191980 Ave neighs/atom = 273.99750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.188779457309, Press = 3.15605144452054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58330.732 -58330.732 -58631.533 -58631.533 290.92354 290.92354 45620.683 45620.683 -682.395 -682.395 34000 -58336.075 -58336.075 -58635.08 -58635.08 289.18713 289.18713 45584.332 45584.332 2595.2917 2595.2917 Loop time of 724.472 on 1 procs for 1000 steps with 8000 atoms Performance: 0.119 ns/day, 201.242 hours/ns, 1.380 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 723.83 | 723.83 | 723.83 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10286 | 0.10286 | 0.10286 | 0.0 | 0.01 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.50643 | 0.50643 | 0.50643 | 0.0 | 0.07 Other | | 0.03505 | | | 0.00 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191960 Ave neighs/atom = 273.99500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.232507717479, Press = 4.53146129609643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58336.075 -58336.075 -58635.08 -58635.08 289.18713 289.18713 45584.332 45584.332 2595.2917 2595.2917 35000 -58329.925 -58329.925 -58637.278 -58637.278 297.26051 297.26051 45575.816 45575.816 3503.9043 3503.9043 Loop time of 608.23 on 1 procs for 1000 steps with 8000 atoms Performance: 0.142 ns/day, 168.953 hours/ns, 1.644 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 607.64 | 607.64 | 607.64 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10339 | 0.10339 | 0.10339 | 0.0 | 0.02 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.44112 | 0.44112 | 0.44112 | 0.0 | 0.07 Other | | 0.04508 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191968 Ave neighs/atom = 273.99600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.249302441146, Press = 1.85117451999991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58329.925 -58329.925 -58637.278 -58637.278 297.26051 297.26051 45575.816 45575.816 3503.9043 3503.9043 36000 -58335.726 -58335.726 -58635.488 -58635.488 289.91845 289.91845 45592.938 45592.938 1777.531 1777.531 Loop time of 581.186 on 1 procs for 1000 steps with 8000 atoms Performance: 0.149 ns/day, 161.441 hours/ns, 1.721 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 580.75 | 580.75 | 580.75 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087077 | 0.087077 | 0.087077 | 0.0 | 0.01 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.31684 | 0.31684 | 0.31684 | 0.0 | 0.05 Other | | 0.03504 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191982 Ave neighs/atom = 273.99775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.231609463591, Press = 0.256267720413348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58335.726 -58335.726 -58635.488 -58635.488 289.91845 289.91845 45592.938 45592.938 1777.531 1777.531 37000 -58341.152 -58341.152 -58643.231 -58643.231 292.15993 292.15993 45609.565 45609.565 -120.17779 -120.17779 Loop time of 552.368 on 1 procs for 1000 steps with 8000 atoms Performance: 0.156 ns/day, 153.436 hours/ns, 1.810 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 551.9 | 551.9 | 551.9 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083255 | 0.083255 | 0.083255 | 0.0 | 0.02 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.34671 | 0.34671 | 0.34671 | 0.0 | 0.06 Other | | 0.03549 | | | 0.01 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817.0 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2191974 Ave neighs/atom = 273.99675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 45611.5263183328 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0