# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.146558970212937*${_u_distance} variable latticeconst_converted equal 3.146558970212937*1 lattice bcc ${latticeconst_converted} lattice bcc 3.14655897021294 Lattice spacing in x,y,z = 3.1465590 3.1465590 3.1465590 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.465590 31.465590 31.465590) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 kim_interactions Mo #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtMo__MO_831380044253_000 pair_coeff * * Mo #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31153.5559995522 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31153.5559995522/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31153.5559995522/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31153.5559995522/(1*1*${_u_distance}) variable V0_metal equal 31153.5559995522/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31153.5559995522*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31153.5559995522 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13533.917 -13533.917 -13620 -13620 333.15 333.15 31153.556 31153.556 2951.3963 2951.3963 1000 -13444.991 -13444.991 -13540.897 -13540.897 371.16625 371.16625 31332.638 31332.638 -742.81878 -742.81878 Loop time of 28.6508 on 1 procs for 1000 steps with 2000 atoms Performance: 3.016 ns/day, 7.959 hours/ns, 34.903 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 | 28.492 | 28.492 | 28.492 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025222 | 0.025222 | 0.025222 | 0.0 | 0.09 Output | 4.72e-05 | 4.72e-05 | 4.72e-05 | 0.0 | 0.00 Modify | 0.12282 | 0.12282 | 0.12282 | 0.0 | 0.43 Other | | 0.01066 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13444.991 -13444.991 -13540.897 -13540.897 371.16625 371.16625 31332.638 31332.638 -742.81878 -742.81878 2000 -13444.169 -13444.169 -13528.094 -13528.094 324.79657 324.79657 31347.529 31347.529 -337.97629 -337.97629 Loop time of 30.2885 on 1 procs for 1000 steps with 2000 atoms Performance: 2.853 ns/day, 8.413 hours/ns, 33.016 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.14 | 30.14 | 30.14 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055014 | 0.055014 | 0.055014 | 0.0 | 0.18 Output | 4.21e-05 | 4.21e-05 | 4.21e-05 | 0.0 | 0.00 Modify | 0.083137 | 0.083137 | 0.083137 | 0.0 | 0.27 Other | | 0.01079 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127982.0 ave 127982 max 127982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127982 Ave neighs/atom = 63.991000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13444.169 -13444.169 -13528.094 -13528.094 324.79657 324.79657 31347.529 31347.529 -337.97629 -337.97629 3000 -13447.557 -13447.557 -13531.478 -13531.478 324.78104 324.78104 31331.627 31331.627 389.5223 389.5223 Loop time of 30.2163 on 1 procs for 1000 steps with 2000 atoms Performance: 2.859 ns/day, 8.393 hours/ns, 33.095 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.099 | 30.099 | 30.099 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024756 | 0.024756 | 0.024756 | 0.0 | 0.08 Output | 4.26e-05 | 4.26e-05 | 4.26e-05 | 0.0 | 0.00 Modify | 0.082356 | 0.082356 | 0.082356 | 0.0 | 0.27 Other | | 0.01062 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127978.0 ave 127978 max 127978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127978 Ave neighs/atom = 63.989000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13447.557 -13447.557 -13531.478 -13531.478 324.78104 324.78104 31331.627 31331.627 389.5223 389.5223 4000 -13442.6 -13442.6 -13536.528 -13536.528 363.51334 363.51334 31298.596 31298.596 2763.1747 2763.1747 Loop time of 30.7207 on 1 procs for 1000 steps with 2000 atoms Performance: 2.812 ns/day, 8.534 hours/ns, 32.551 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.528 | 30.528 | 30.528 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035159 | 0.035159 | 0.035159 | 0.0 | 0.11 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.14653 | 0.14653 | 0.14653 | 0.0 | 0.48 Other | | 0.01071 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127978.0 ave 127978 max 127978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127978 Ave neighs/atom = 63.989000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13442.6 -13442.6 -13536.528 -13536.528 363.51334 363.51334 31298.596 31298.596 2763.1747 2763.1747 5000 -13447.32 -13447.32 -13533.967 -13533.967 335.33108 335.33108 31295.136 31295.136 3087.3903 3087.3903 Loop time of 31.8863 on 1 procs for 1000 steps with 2000 atoms Performance: 2.710 ns/day, 8.857 hours/ns, 31.361 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.714 | 31.714 | 31.714 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025225 | 0.025225 | 0.025225 | 0.0 | 0.08 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.13574 | 0.13574 | 0.13574 | 0.0 | 0.43 Other | | 0.0109 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127988.0 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.257473417914, Press = -225.197104661833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13447.32 -13447.32 -13533.967 -13533.967 335.33108 335.33108 31295.136 31295.136 3087.3903 3087.3903 6000 -13442.951 -13442.951 -13527.799 -13527.799 328.37027 328.37027 31343.008 31343.008 -283.08213 -283.08213 Loop time of 30.3452 on 1 procs for 1000 steps with 2000 atoms Performance: 2.847 ns/day, 8.429 hours/ns, 32.954 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.201 | 30.201 | 30.201 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02543 | 0.02543 | 0.02543 | 0.0 | 0.08 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.1082 | 0.1082 | 0.1082 | 0.0 | 0.36 Other | | 0.01076 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127974.0 ave 127974 max 127974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127974 Ave neighs/atom = 63.987000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.549736264748, Press = -38.1336856797413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13442.951 -13442.951 -13527.799 -13527.799 328.37027 328.37027 31343.008 31343.008 -283.08213 -283.08213 7000 -13446.343 -13446.343 -13533.061 -13533.061 335.60799 335.60799 31344.311 31344.311 -812.74809 -812.74809 Loop time of 31.6683 on 1 procs for 1000 steps with 2000 atoms Performance: 2.728 ns/day, 8.797 hours/ns, 31.577 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.524 | 31.524 | 31.524 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025311 | 0.025311 | 0.025311 | 0.0 | 0.08 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.1084 | 0.1084 | 0.1084 | 0.0 | 0.34 Other | | 0.0108 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127980.0 ave 127980 max 127980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127980 Ave neighs/atom = 63.990000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.602116852476, Press = -35.7100052492685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13446.343 -13446.343 -13533.061 -13533.061 335.60799 335.60799 31344.311 31344.311 -812.74809 -812.74809 8000 -13442.979 -13442.979 -13532.461 -13532.461 346.30535 346.30535 31336.043 31336.043 -63.738691 -63.738691 Loop time of 27.7117 on 1 procs for 1000 steps with 2000 atoms Performance: 3.118 ns/day, 7.698 hours/ns, 36.086 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.568 | 27.568 | 27.568 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025304 | 0.025304 | 0.025304 | 0.0 | 0.09 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.10794 | 0.10794 | 0.10794 | 0.0 | 0.39 Other | | 0.01073 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127972.0 ave 127972 max 127972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127972 Ave neighs/atom = 63.986000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.554265163153, Press = -32.0894596784739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13442.979 -13442.979 -13532.461 -13532.461 346.30535 346.30535 31336.043 31336.043 -63.738691 -63.738691 9000 -13444.122 -13444.122 -13533.776 -13533.776 346.97028 346.97028 31309.457 31309.457 2016.0821 2016.0821 Loop time of 29.8443 on 1 procs for 1000 steps with 2000 atoms Performance: 2.895 ns/day, 8.290 hours/ns, 33.507 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.676 | 29.676 | 29.676 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02563 | 0.02563 | 0.02563 | 0.0 | 0.09 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.13196 | 0.13196 | 0.13196 | 0.0 | 0.44 Other | | 0.01101 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127986.0 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.934082864193, Press = -22.5793080842811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13444.122 -13444.122 -13533.776 -13533.776 346.97028 346.97028 31309.457 31309.457 2016.0821 2016.0821 10000 -13449.971 -13449.971 -13536.432 -13536.432 334.6114 334.6114 31277.91 31277.91 4191.5862 4191.5862 Loop time of 30.474 on 1 procs for 1000 steps with 2000 atoms Performance: 2.835 ns/day, 8.465 hours/ns, 32.815 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.329 | 30.329 | 30.329 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025009 | 0.025009 | 0.025009 | 0.0 | 0.08 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.10957 | 0.10957 | 0.10957 | 0.0 | 0.36 Other | | 0.01062 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127986.0 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.276512497868, Press = 5.08114978892203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13449.971 -13449.971 -13536.432 -13536.432 334.6114 334.6114 31277.91 31277.91 4191.5862 4191.5862 11000 -13443.974 -13443.974 -13531.875 -13531.875 340.18898 340.18898 31365.876 31365.876 -2619.9953 -2619.9953 Loop time of 30.0707 on 1 procs for 1000 steps with 2000 atoms Performance: 2.873 ns/day, 8.353 hours/ns, 33.255 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.907 | 29.907 | 29.907 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045537 | 0.045537 | 0.045537 | 0.0 | 0.15 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.10713 | 0.10713 | 0.10713 | 0.0 | 0.36 Other | | 0.01073 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127994.0 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.982112788839, Press = 3.30448950257457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13443.974 -13443.974 -13531.875 -13531.875 340.18898 340.18898 31365.876 31365.876 -2619.9953 -2619.9953 12000 -13447.22 -13447.22 -13531.995 -13531.995 328.08623 328.08623 31356.37 31356.37 -1843.4798 -1843.4798 Loop time of 29.6449 on 1 procs for 1000 steps with 2000 atoms Performance: 2.914 ns/day, 8.235 hours/ns, 33.733 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.435 | 29.435 | 29.435 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045876 | 0.045876 | 0.045876 | 0.0 | 0.15 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.15362 | 0.15362 | 0.15362 | 0.0 | 0.52 Other | | 0.01077 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127980.0 ave 127980 max 127980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127980 Ave neighs/atom = 63.990000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.692402110871, Press = -10.1030835470162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13447.22 -13447.22 -13531.995 -13531.995 328.08623 328.08623 31356.37 31356.37 -1843.4798 -1843.4798 13000 -13447.615 -13447.615 -13532.661 -13532.661 329.13855 329.13855 31335.017 31335.017 -302.16085 -302.16085 Loop time of 28.3029 on 1 procs for 1000 steps with 2000 atoms Performance: 3.053 ns/day, 7.862 hours/ns, 35.332 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.173 | 28.173 | 28.173 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032191 | 0.032191 | 0.032191 | 0.0 | 0.11 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.087088 | 0.087088 | 0.087088 | 0.0 | 0.31 Other | | 0.01093 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127982.0 ave 127982 max 127982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127982 Ave neighs/atom = 63.991000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.769345861768, Press = -10.777600186883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13447.615 -13447.615 -13532.661 -13532.661 329.13855 329.13855 31335.017 31335.017 -302.16085 -302.16085 14000 -13440.852 -13440.852 -13528.173 -13528.173 337.94021 337.94021 31319.871 31319.871 1777.1734 1777.1734 Loop time of 27.1536 on 1 procs for 1000 steps with 2000 atoms Performance: 3.182 ns/day, 7.543 hours/ns, 36.828 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.029 | 27.029 | 27.029 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025172 | 0.025172 | 0.025172 | 0.0 | 0.09 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.08841 | 0.08841 | 0.08841 | 0.0 | 0.33 Other | | 0.01078 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127984.0 ave 127984 max 127984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127984 Ave neighs/atom = 63.992000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.132516090595, Press = -8.33874490233774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13440.852 -13440.852 -13528.173 -13528.173 337.94021 337.94021 31319.871 31319.871 1777.1734 1777.1734 15000 -13445.159 -13445.159 -13532.3 -13532.3 337.24486 337.24486 31306.023 31306.023 2376.4435 2376.4435 Loop time of 26.7654 on 1 procs for 1000 steps with 2000 atoms Performance: 3.228 ns/day, 7.435 hours/ns, 37.362 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.61 | 26.61 | 26.61 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05671 | 0.05671 | 0.05671 | 0.0 | 0.21 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.087799 | 0.087799 | 0.087799 | 0.0 | 0.33 Other | | 0.01064 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127974.0 ave 127974 max 127974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127974 Ave neighs/atom = 63.987000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.215597922153, Press = -1.56149715952988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13445.159 -13445.159 -13532.3 -13532.3 337.24486 337.24486 31306.023 31306.023 2376.4435 2376.4435 16000 -13446.879 -13446.879 -13532.455 -13532.455 331.18889 331.18889 31357.956 31357.956 -1973.0825 -1973.0825 Loop time of 26.2612 on 1 procs for 1000 steps with 2000 atoms Performance: 3.290 ns/day, 7.295 hours/ns, 38.079 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.138 | 26.138 | 26.138 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025085 | 0.025085 | 0.025085 | 0.0 | 0.10 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.087593 | 0.087593 | 0.087593 | 0.0 | 0.33 Other | | 0.01074 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127988.0 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.20504351721, Press = 0.307314376424286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13446.879 -13446.879 -13532.455 -13532.455 331.18889 331.18889 31357.956 31357.956 -1973.0825 -1973.0825 17000 -13443.497 -13443.497 -13529.319 -13529.319 332.14066 332.14066 31371.987 31371.987 -2806.5995 -2806.5995 Loop time of 27.2376 on 1 procs for 1000 steps with 2000 atoms Performance: 3.172 ns/day, 7.566 hours/ns, 36.714 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.106 | 27.106 | 27.106 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032847 | 0.032847 | 0.032847 | 0.0 | 0.12 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.088223 | 0.088223 | 0.088223 | 0.0 | 0.32 Other | | 0.01082 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127980.0 ave 127980 max 127980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127980 Ave neighs/atom = 63.990000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.943104815798, Press = -6.04784549310935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13443.497 -13443.497 -13529.319 -13529.319 332.14066 332.14066 31371.987 31371.987 -2806.5995 -2806.5995 18000 -13446.673 -13446.673 -13533.166 -13533.166 334.73643 334.73643 31337.98 31337.98 -502.21131 -502.21131 Loop time of 26.7562 on 1 procs for 1000 steps with 2000 atoms Performance: 3.229 ns/day, 7.432 hours/ns, 37.374 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.623 | 26.623 | 26.623 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026433 | 0.026433 | 0.026433 | 0.0 | 0.10 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.088502 | 0.088502 | 0.088502 | 0.0 | 0.33 Other | | 0.01817 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127984.0 ave 127984 max 127984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127984 Ave neighs/atom = 63.992000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.98666447581, Press = -6.2822175498706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13446.673 -13446.673 -13533.166 -13533.166 334.73643 334.73643 31337.98 31337.98 -502.21131 -502.21131 19000 -13443.574 -13443.574 -13531.47 -13531.47 340.16632 340.16632 31328.728 31328.728 748.76568 748.76568 Loop time of 26.684 on 1 procs for 1000 steps with 2000 atoms Performance: 3.238 ns/day, 7.412 hours/ns, 37.476 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.52 | 26.52 | 26.52 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025456 | 0.025456 | 0.025456 | 0.0 | 0.10 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.12783 | 0.12783 | 0.12783 | 0.0 | 0.48 Other | | 0.01108 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127972.0 ave 127972 max 127972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127972 Ave neighs/atom = 63.986000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.172264293303, Press = -4.27205418999941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13443.574 -13443.574 -13531.47 -13531.47 340.16632 340.16632 31328.728 31328.728 748.76568 748.76568 20000 -13446.02 -13446.02 -13531.663 -13531.663 331.44814 331.44814 31323.688 31323.688 999.06731 999.06731 Loop time of 26.1543 on 1 procs for 1000 steps with 2000 atoms Performance: 3.303 ns/day, 7.265 hours/ns, 38.235 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.029 | 26.029 | 26.029 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025347 | 0.025347 | 0.025347 | 0.0 | 0.10 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.08943 | 0.08943 | 0.08943 | 0.0 | 0.34 Other | | 0.01072 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127982.0 ave 127982 max 127982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127982 Ave neighs/atom = 63.991000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.364369763857, Press = -2.28310123240771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13446.02 -13446.02 -13531.663 -13531.663 331.44814 331.44814 31323.688 31323.688 999.06731 999.06731 21000 -13443.715 -13443.715 -13529.759 -13529.759 332.99937 332.99937 31355.185 31355.185 -1479.6914 -1479.6914 Loop time of 25.3305 on 1 procs for 1000 steps with 2000 atoms Performance: 3.411 ns/day, 7.036 hours/ns, 39.478 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.207 | 25.207 | 25.207 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025247 | 0.025247 | 0.025247 | 0.0 | 0.10 Output | 5.8e-05 | 5.8e-05 | 5.8e-05 | 0.0 | 0.00 Modify | 0.087574 | 0.087574 | 0.087574 | 0.0 | 0.35 Other | | 0.01071 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127982.0 ave 127982 max 127982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127982 Ave neighs/atom = 63.991000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.37575568605, Press = -1.75326521595782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13443.715 -13443.715 -13529.759 -13529.759 332.99937 332.99937 31355.185 31355.185 -1479.6914 -1479.6914 22000 -13446.817 -13446.817 -13532.317 -13532.317 330.89287 330.89287 31366.507 31366.507 -2774.1456 -2774.1456 Loop time of 25.4165 on 1 procs for 1000 steps with 2000 atoms Performance: 3.399 ns/day, 7.060 hours/ns, 39.344 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.273 | 25.273 | 25.273 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025359 | 0.025359 | 0.025359 | 0.0 | 0.10 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.10761 | 0.10761 | 0.10761 | 0.0 | 0.42 Other | | 0.01075 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127972.0 ave 127972 max 127972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127972 Ave neighs/atom = 63.986000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.177924164688, Press = -5.62587162296858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13446.817 -13446.817 -13532.317 -13532.317 330.89287 330.89287 31366.507 31366.507 -2774.1456 -2774.1456 23000 -13446.753 -13446.753 -13534.782 -13534.782 340.68048 340.68048 31329.448 31329.448 180.59901 180.59901 Loop time of 25.4738 on 1 procs for 1000 steps with 2000 atoms Performance: 3.392 ns/day, 7.076 hours/ns, 39.256 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.324 | 25.324 | 25.324 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051637 | 0.051637 | 0.051637 | 0.0 | 0.20 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.087693 | 0.087693 | 0.087693 | 0.0 | 0.34 Other | | 0.01081 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127982.0 ave 127982 max 127982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127982 Ave neighs/atom = 63.991000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.099017559806, Press = -6.74999494384001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13446.753 -13446.753 -13534.782 -13534.782 340.68048 340.68048 31329.448 31329.448 180.59901 180.59901 24000 -13443.46 -13443.46 -13530.349 -13530.349 336.27142 336.27142 31299.332 31299.332 3337.9331 3337.9331 Loop time of 25.221 on 1 procs for 1000 steps with 2000 atoms Performance: 3.426 ns/day, 7.006 hours/ns, 39.650 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.096 | 25.096 | 25.096 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025485 | 0.025485 | 0.025485 | 0.0 | 0.10 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.088237 | 0.088237 | 0.088237 | 0.0 | 0.35 Other | | 0.01081 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127982.0 ave 127982 max 127982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127982 Ave neighs/atom = 63.991000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.961294490118, Press = -3.22310844819515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13443.46 -13443.46 -13530.349 -13530.349 336.27142 336.27142 31299.332 31299.332 3337.9331 3337.9331 25000 -13446.054 -13446.054 -13532.278 -13532.278 333.69324 333.69324 31315.382 31315.382 1669.6045 1669.6045 Loop time of 25.8001 on 1 procs for 1000 steps with 2000 atoms Performance: 3.349 ns/day, 7.167 hours/ns, 38.760 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.675 | 25.675 | 25.675 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026261 | 0.026261 | 0.026261 | 0.0 | 0.10 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.087514 | 0.087514 | 0.087514 | 0.0 | 0.34 Other | | 0.0108 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127984.0 ave 127984 max 127984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127984 Ave neighs/atom = 63.992000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.934417689926, Press = -0.283623512850658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13446.054 -13446.054 -13532.278 -13532.278 333.69324 333.69324 31315.382 31315.382 1669.6045 1669.6045 26000 -13444.751 -13444.751 -13531.526 -13531.526 335.82626 335.82626 31354.621 31354.621 -1569.4969 -1569.4969 Loop time of 26.1463 on 1 procs for 1000 steps with 2000 atoms Performance: 3.304 ns/day, 7.263 hours/ns, 38.246 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.012 | 26.012 | 26.012 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025091 | 0.025091 | 0.025091 | 0.0 | 0.10 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.098052 | 0.098052 | 0.098052 | 0.0 | 0.38 Other | | 0.01075 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127974.0 ave 127974 max 127974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127974 Ave neighs/atom = 63.987000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.075975325296, Press = -1.65690003873883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13444.751 -13444.751 -13531.526 -13531.526 335.82626 335.82626 31354.621 31354.621 -1569.4969 -1569.4969 27000 -13443.423 -13443.423 -13529.864 -13529.864 334.53396 334.53396 31351.259 31351.259 -998.04495 -998.04495 Loop time of 24.4948 on 1 procs for 1000 steps with 2000 atoms Performance: 3.527 ns/day, 6.804 hours/ns, 40.825 timesteps/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.35 | 24.35 | 24.35 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025343 | 0.025343 | 0.025343 | 0.0 | 0.10 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.10902 | 0.10902 | 0.10902 | 0.0 | 0.45 Other | | 0.01083 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127970.0 ave 127970 max 127970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127970 Ave neighs/atom = 63.985000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.101333906557, Press = -3.81659117288231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13443.423 -13443.423 -13529.864 -13529.864 334.53396 334.53396 31351.259 31351.259 -998.04495 -998.04495 28000 -13447.427 -13447.427 -13533.763 -13533.763 334.12862 334.12862 31331.438 31331.438 124.57115 124.57115 Loop time of 24.6383 on 1 procs for 1000 steps with 2000 atoms Performance: 3.507 ns/day, 6.844 hours/ns, 40.587 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.513 | 24.513 | 24.513 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025243 | 0.025243 | 0.025243 | 0.0 | 0.10 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.088728 | 0.088728 | 0.088728 | 0.0 | 0.36 Other | | 0.01102 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127970.0 ave 127970 max 127970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127970 Ave neighs/atom = 63.985000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.981289444697, Press = -3.26023061736598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13447.427 -13447.427 -13533.763 -13533.763 334.12862 334.12862 31331.438 31331.438 124.57115 124.57115 29000 -13445.522 -13445.522 -13530.152 -13530.152 327.52605 327.52605 31328.372 31328.372 682.75748 682.75748 Loop time of 24.1596 on 1 procs for 1000 steps with 2000 atoms Performance: 3.576 ns/day, 6.711 hours/ns, 41.391 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.035 | 24.035 | 24.035 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025102 | 0.025102 | 0.025102 | 0.0 | 0.10 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.08841 | 0.08841 | 0.08841 | 0.0 | 0.37 Other | | 0.01125 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127976.0 ave 127976 max 127976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127976 Ave neighs/atom = 63.988000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.934923980142, Press = -2.54819836164924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13445.522 -13445.522 -13530.152 -13530.152 327.52605 327.52605 31328.372 31328.372 682.75748 682.75748 30000 -13444.679 -13444.679 -13528.845 -13528.845 325.72915 325.72915 31329.346 31329.346 906.22271 906.22271 Loop time of 24.1122 on 1 procs for 1000 steps with 2000 atoms Performance: 3.583 ns/day, 6.698 hours/ns, 41.473 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.988 | 23.988 | 23.988 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025222 | 0.025222 | 0.025222 | 0.0 | 0.10 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.087743 | 0.087743 | 0.087743 | 0.0 | 0.36 Other | | 0.01091 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127980.0 ave 127980 max 127980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127980 Ave neighs/atom = 63.990000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.920428489339, Press = -2.25278287553699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13444.679 -13444.679 -13528.845 -13528.845 325.72915 325.72915 31329.346 31329.346 906.22271 906.22271 31000 -13444.802 -13444.802 -13531.431 -13531.431 335.26256 335.26256 31334.692 31334.692 184.78971 184.78971 Loop time of 24.9152 on 1 procs for 1000 steps with 2000 atoms Performance: 3.468 ns/day, 6.921 hours/ns, 40.136 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.791 | 24.791 | 24.791 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025276 | 0.025276 | 0.025276 | 0.0 | 0.10 Output | 2.23e-05 | 2.23e-05 | 2.23e-05 | 0.0 | 0.00 Modify | 0.088112 | 0.088112 | 0.088112 | 0.0 | 0.35 Other | | 0.01076 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.001577591199, Press = -2.79003320138962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13444.802 -13444.802 -13531.431 -13531.431 335.26256 335.26256 31334.692 31334.692 184.78971 184.78971 32000 -13444.741 -13444.741 -13531.398 -13531.398 335.37418 335.37418 31333.672 31333.672 168.24631 168.24631 Loop time of 24.0034 on 1 procs for 1000 steps with 2000 atoms Performance: 3.599 ns/day, 6.668 hours/ns, 41.661 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.881 | 23.881 | 23.881 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024885 | 0.024885 | 0.024885 | 0.0 | 0.10 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.08689 | 0.08689 | 0.08689 | 0.0 | 0.36 Other | | 0.01061 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127986.0 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.008962019165, Press = -2.52586175507569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13444.741 -13444.741 -13531.398 -13531.398 335.37418 335.37418 31333.672 31333.672 168.24631 168.24631 33000 -13447.198 -13447.198 -13531.461 -13531.461 326.10779 326.10779 31332.717 31332.717 110.76813 110.76813 Loop time of 24.9158 on 1 procs for 1000 steps with 2000 atoms Performance: 3.468 ns/day, 6.921 hours/ns, 40.135 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.791 | 24.791 | 24.791 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025497 | 0.025497 | 0.025497 | 0.0 | 0.10 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.088773 | 0.088773 | 0.088773 | 0.0 | 0.36 Other | | 0.01074 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127976.0 ave 127976 max 127976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127976 Ave neighs/atom = 63.988000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.040041106294, Press = -2.72308677912727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13447.198 -13447.198 -13531.461 -13531.461 326.10779 326.10779 31332.717 31332.717 110.76813 110.76813 34000 -13444.028 -13444.028 -13530.506 -13530.506 334.67759 334.67759 31331.345 31331.345 550.10373 550.10373 Loop time of 24.5264 on 1 procs for 1000 steps with 2000 atoms Performance: 3.523 ns/day, 6.813 hours/ns, 40.772 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.405 | 24.405 | 24.405 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024681 | 0.024681 | 0.024681 | 0.0 | 0.10 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.086635 | 0.086635 | 0.086635 | 0.0 | 0.35 Other | | 0.01057 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127970.0 ave 127970 max 127970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127970 Ave neighs/atom = 63.985000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.933322564907, Press = -2.5736515054661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13444.028 -13444.028 -13530.506 -13530.506 334.67759 334.67759 31331.345 31331.345 550.10373 550.10373 35000 -13447.47 -13447.47 -13531.901 -13531.901 326.75811 326.75811 31327.866 31327.866 361.23125 361.23125 Loop time of 24.3965 on 1 procs for 1000 steps with 2000 atoms Performance: 3.541 ns/day, 6.777 hours/ns, 40.989 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.254 | 24.254 | 24.254 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025147 | 0.025147 | 0.025147 | 0.0 | 0.10 Output | 2.59e-05 | 2.59e-05 | 2.59e-05 | 0.0 | 0.00 Modify | 0.10721 | 0.10721 | 0.10721 | 0.0 | 0.44 Other | | 0.01063 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127976.0 ave 127976 max 127976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127976 Ave neighs/atom = 63.988000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.891829151158, Press = -1.78840175961407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13447.47 -13447.47 -13531.901 -13531.901 326.75811 326.75811 31327.866 31327.866 361.23125 361.23125 36000 -13444.358 -13444.358 -13530.341 -13530.341 332.76362 332.76362 31347.832 31347.832 -978.23521 -978.23521 Loop time of 24.6157 on 1 procs for 1000 steps with 2000 atoms Performance: 3.510 ns/day, 6.838 hours/ns, 40.624 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.492 | 24.492 | 24.492 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025346 | 0.025346 | 0.025346 | 0.0 | 0.10 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.08792 | 0.08792 | 0.08792 | 0.0 | 0.36 Other | | 0.01065 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127974.0 ave 127974 max 127974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127974 Ave neighs/atom = 63.987000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.891112329713, Press = -1.89947896468653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13444.358 -13444.358 -13530.341 -13530.341 332.76362 332.76362 31347.832 31347.832 -978.23521 -978.23521 37000 -13447.43 -13447.43 -13533.165 -13533.165 331.80248 331.80248 31358.823 31358.823 -2303.1782 -2303.1782 Loop time of 24.0911 on 1 procs for 1000 steps with 2000 atoms Performance: 3.586 ns/day, 6.692 hours/ns, 41.509 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.969 | 23.969 | 23.969 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024919 | 0.024919 | 0.024919 | 0.0 | 0.10 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.086783 | 0.086783 | 0.086783 | 0.0 | 0.36 Other | | 0.01059 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127972.0 ave 127972 max 127972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127972 Ave neighs/atom = 63.986000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.881519883686, Press = -3.17760460349783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13447.43 -13447.43 -13533.165 -13533.165 331.80248 331.80248 31358.823 31358.823 -2303.1782 -2303.1782 38000 -13444.544 -13444.544 -13531.871 -13531.871 337.96593 337.96593 31336.283 31336.283 79.301513 79.301513 Loop time of 24.2211 on 1 procs for 1000 steps with 2000 atoms Performance: 3.567 ns/day, 6.728 hours/ns, 41.286 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.097 | 24.097 | 24.097 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02527 | 0.02527 | 0.02527 | 0.0 | 0.10 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.088083 | 0.088083 | 0.088083 | 0.0 | 0.36 Other | | 0.01083 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127976.0 ave 127976 max 127976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127976 Ave neighs/atom = 63.988000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.904465097409, Press = -4.23992657045009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13444.544 -13444.544 -13531.871 -13531.871 337.96593 337.96593 31336.283 31336.283 79.301513 79.301513 39000 -13448.306 -13448.306 -13533.105 -13533.105 328.1809 328.1809 31286.725 31286.725 3824.1886 3824.1886 Loop time of 24.915 on 1 procs for 1000 steps with 2000 atoms Performance: 3.468 ns/day, 6.921 hours/ns, 40.136 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.791 | 24.791 | 24.791 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02513 | 0.02513 | 0.02513 | 0.0 | 0.10 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.087625 | 0.087625 | 0.087625 | 0.0 | 0.35 Other | | 0.01084 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127984.0 ave 127984 max 127984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127984 Ave neighs/atom = 63.992000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.88364370078, Press = -2.69444699094654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13448.306 -13448.306 -13533.105 -13533.105 328.1809 328.1809 31286.725 31286.725 3824.1886 3824.1886 40000 -13441.627 -13441.627 -13530.602 -13530.602 344.34294 344.34294 31327.851 31327.851 714.18835 714.18835 Loop time of 24.4709 on 1 procs for 1000 steps with 2000 atoms Performance: 3.531 ns/day, 6.797 hours/ns, 40.865 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.347 | 24.347 | 24.347 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024914 | 0.024914 | 0.024914 | 0.0 | 0.10 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.087819 | 0.087819 | 0.087819 | 0.0 | 0.36 Other | | 0.01081 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127986.0 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.966342856281, Press = -1.31078141286847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13441.627 -13441.627 -13530.602 -13530.602 344.34294 344.34294 31327.851 31327.851 714.18835 714.18835 41000 -13445.457 -13445.457 -13531.447 -13531.447 332.79244 332.79244 31348.113 31348.113 -977.18287 -977.18287 Loop time of 25.0744 on 1 procs for 1000 steps with 2000 atoms Performance: 3.446 ns/day, 6.965 hours/ns, 39.881 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.95 | 24.95 | 24.95 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025248 | 0.025248 | 0.025248 | 0.0 | 0.10 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.087903 | 0.087903 | 0.087903 | 0.0 | 0.35 Other | | 0.01079 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127976.0 ave 127976 max 127976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127976 Ave neighs/atom = 63.988000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.003095095425, Press = -1.482803712745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13445.457 -13445.457 -13531.447 -13531.447 332.79244 332.79244 31348.113 31348.113 -977.18287 -977.18287 42000 -13445.798 -13445.798 -13532.245 -13532.245 334.55788 334.55788 31350.905 31350.905 -1316.34 -1316.34 Loop time of 24.6741 on 1 procs for 1000 steps with 2000 atoms Performance: 3.502 ns/day, 6.854 hours/ns, 40.528 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.55 | 24.55 | 24.55 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025113 | 0.025113 | 0.025113 | 0.0 | 0.10 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.088118 | 0.088118 | 0.088118 | 0.0 | 0.36 Other | | 0.01072 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127968.0 ave 127968 max 127968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127968 Ave neighs/atom = 63.984000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.093777701607, Press = -2.62972561458771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13445.798 -13445.798 -13532.245 -13532.245 334.55788 334.55788 31350.905 31350.905 -1316.34 -1316.34 43000 -13443.656 -13443.656 -13530.704 -13530.704 336.88675 336.88675 31323.058 31323.058 1065.1858 1065.1858 Loop time of 24.7958 on 1 procs for 1000 steps with 2000 atoms Performance: 3.484 ns/day, 6.888 hours/ns, 40.329 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.652 | 24.652 | 24.652 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025207 | 0.025207 | 0.025207 | 0.0 | 0.10 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.10784 | 0.10784 | 0.10784 | 0.0 | 0.43 Other | | 0.01075 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127968.0 ave 127968 max 127968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127968 Ave neighs/atom = 63.984000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.087357974975, Press = -2.70089631023481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13443.656 -13443.656 -13530.704 -13530.704 336.88675 336.88675 31323.058 31323.058 1065.1858 1065.1858 44000 -13448.019 -13448.019 -13533.468 -13533.468 330.69744 330.69744 31293.432 31293.432 3170.1394 3170.1394 Loop time of 24.3337 on 1 procs for 1000 steps with 2000 atoms Performance: 3.551 ns/day, 6.759 hours/ns, 41.095 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.209 | 24.209 | 24.209 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025335 | 0.025335 | 0.025335 | 0.0 | 0.10 Output | 6.22e-05 | 6.22e-05 | 6.22e-05 | 0.0 | 0.00 Modify | 0.088524 | 0.088524 | 0.088524 | 0.0 | 0.36 Other | | 0.01066 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127984.0 ave 127984 max 127984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127984 Ave neighs/atom = 63.992000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.094260852792, Press = -1.34634915641664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13448.019 -13448.019 -13533.468 -13533.468 330.69744 330.69744 31293.432 31293.432 3170.1394 3170.1394 45000 -13445.112 -13445.112 -13530.327 -13530.327 329.79201 329.79201 31332.137 31332.137 523.88077 523.88077 Loop time of 24.3811 on 1 procs for 1000 steps with 2000 atoms Performance: 3.544 ns/day, 6.773 hours/ns, 41.015 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.258 | 24.258 | 24.258 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024848 | 0.024848 | 0.024848 | 0.0 | 0.10 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.086956 | 0.086956 | 0.086956 | 0.0 | 0.36 Other | | 0.01097 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127984.0 ave 127984 max 127984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127984 Ave neighs/atom = 63.992000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 31335.2257259683 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0