# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.302443556487561*${_u_distance} variable latticeconst_converted equal 3.302443556487561*1 lattice bcc ${latticeconst_converted} lattice bcc 3.30244355648756 Lattice spacing in x,y,z = 3.3024436 3.3024436 3.3024436 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.024436 33.024436 33.024436) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36016.8901176252 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36016.8901176252/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36016.8901176252/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36016.8901176252/(1*1*${_u_distance}) variable V0_metal equal 36016.8901176252/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36016.8901176252*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36016.8901176252 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14864.253 -14864.253 -14940 -14940 293.15 293.15 36016.89 36016.89 2246.3865 2246.3865 1000 -14786.82 -14786.82 -14866.989 -14866.989 310.26302 310.26302 36149.345 36149.345 2115.7922 2115.7922 Loop time of 24.2052 on 1 procs for 1000 steps with 2000 atoms Performance: 3.569 ns/day, 6.724 hours/ns, 41.313 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.072 | 24.072 | 24.072 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019139 | 0.019139 | 0.019139 | 0.0 | 0.08 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.10419 | 0.10419 | 0.10419 | 0.0 | 0.43 Other | | 0.0102 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 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: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14786.82 -14786.82 -14866.989 -14866.989 310.26302 310.26302 36149.345 36149.345 2115.7922 2115.7922 2000 -14785.22 -14785.22 -14857.771 -14857.771 280.78098 280.78098 36178.432 36178.432 1226.287 1226.287 Loop time of 30.2386 on 1 procs for 1000 steps with 2000 atoms Performance: 2.857 ns/day, 8.400 hours/ns, 33.070 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.103 | 30.103 | 30.103 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04132 | 0.04132 | 0.04132 | 0.0 | 0.14 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.083459 | 0.083459 | 0.083459 | 0.0 | 0.28 Other | | 0.01071 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386.00 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121158.0 ave 121158 max 121158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121158 Ave neighs/atom = 60.579000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14785.22 -14785.22 -14857.771 -14857.771 280.78098 280.78098 36178.432 36178.432 1226.287 1226.287 3000 -14788.805 -14788.805 -14862.701 -14862.701 285.98608 285.98608 36172.115 36172.115 990.03379 990.03379 Loop time of 30.5419 on 1 procs for 1000 steps with 2000 atoms Performance: 2.829 ns/day, 8.484 hours/ns, 32.742 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.413 | 30.413 | 30.413 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025967 | 0.025967 | 0.025967 | 0.0 | 0.09 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.092745 | 0.092745 | 0.092745 | 0.0 | 0.30 Other | | 0.01036 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3341.00 ave 3341 max 3341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121066.0 ave 121066 max 121066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121066 Ave neighs/atom = 60.533000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -14788.805 -14788.805 -14862.701 -14862.701 285.98608 285.98608 36172.115 36172.115 990.03379 990.03379 4000 -14784.604 -14784.604 -14860.666 -14860.666 294.36934 294.36934 36189.063 36189.063 487.05987 487.05987 Loop time of 29.5095 on 1 procs for 1000 steps with 2000 atoms Performance: 2.928 ns/day, 8.197 hours/ns, 33.887 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.394 | 29.394 | 29.394 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021496 | 0.021496 | 0.021496 | 0.0 | 0.07 Output | 4.2e-05 | 4.2e-05 | 4.2e-05 | 0.0 | 0.00 Modify | 0.083279 | 0.083279 | 0.083279 | 0.0 | 0.28 Other | | 0.01089 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3361.00 ave 3361 max 3361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121062.0 ave 121062 max 121062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121062 Ave neighs/atom = 60.531000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -14784.604 -14784.604 -14860.666 -14860.666 294.36934 294.36934 36189.063 36189.063 487.05987 487.05987 5000 -14788.516 -14788.516 -14863.01 -14863.01 288.29986 288.29986 36189.248 36189.248 205.25609 205.25609 Loop time of 30.4859 on 1 procs for 1000 steps with 2000 atoms Performance: 2.834 ns/day, 8.468 hours/ns, 32.802 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.33 | 30.33 | 30.33 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021401 | 0.021401 | 0.021401 | 0.0 | 0.07 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.1242 | 0.1242 | 0.1242 | 0.0 | 0.41 Other | | 0.01057 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3376.00 ave 3376 max 3376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121032.0 ave 121032 max 121032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121032 Ave neighs/atom = 60.516000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.160554762402, Press = 310.821858292556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -14788.516 -14788.516 -14863.01 -14863.01 288.29986 288.29986 36189.248 36189.248 205.25609 205.25609 6000 -14784.617 -14784.617 -14860.965 -14860.965 295.47512 295.47512 36207.133 36207.133 -661.5833 -661.5833 Loop time of 32.4748 on 1 procs for 1000 steps with 2000 atoms Performance: 2.661 ns/day, 9.021 hours/ns, 30.793 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.303 | 32.303 | 32.303 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021365 | 0.021365 | 0.021365 | 0.0 | 0.07 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.14025 | 0.14025 | 0.14025 | 0.0 | 0.43 Other | | 0.01041 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390.00 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121084.0 ave 121084 max 121084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121084 Ave neighs/atom = 60.542000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.003391967362, Press = 54.9971668083233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -14784.617 -14784.617 -14860.965 -14860.965 295.47512 295.47512 36207.133 36207.133 -661.5833 -661.5833 7000 -14787.138 -14787.138 -14863.689 -14863.689 296.26167 296.26167 36223.505 36223.505 -1606.1187 -1606.1187 Loop time of 30.6027 on 1 procs for 1000 steps with 2000 atoms Performance: 2.823 ns/day, 8.501 hours/ns, 32.677 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.478 | 30.478 | 30.478 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023758 | 0.023758 | 0.023758 | 0.0 | 0.08 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.090559 | 0.090559 | 0.090559 | 0.0 | 0.30 Other | | 0.01063 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410.00 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121026.0 ave 121026 max 121026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121026 Ave neighs/atom = 60.513000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.994673349973, Press = 22.2750751010132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -14787.138 -14787.138 -14863.689 -14863.689 296.26167 296.26167 36223.505 36223.505 -1606.1187 -1606.1187 8000 -14785.341 -14785.341 -14864.353 -14864.353 305.7845 305.7845 36225.497 36225.497 -1771.948 -1771.948 Loop time of 30.1728 on 1 procs for 1000 steps with 2000 atoms Performance: 2.864 ns/day, 8.381 hours/ns, 33.142 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.048 | 30.048 | 30.048 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026744 | 0.026744 | 0.026744 | 0.0 | 0.09 Output | 2.12e-05 | 2.12e-05 | 2.12e-05 | 0.0 | 0.00 Modify | 0.087264 | 0.087264 | 0.087264 | 0.0 | 0.29 Other | | 0.01051 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393.00 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120844.0 ave 120844 max 120844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120844 Ave neighs/atom = 60.422000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.061952089102, Press = 4.2979762667437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -14785.341 -14785.341 -14864.353 -14864.353 305.7845 305.7845 36225.497 36225.497 -1771.948 -1771.948 9000 -14783.063 -14783.063 -14858.098 -14858.098 290.39516 290.39516 36209.426 36209.426 -527.39883 -527.39883 Loop time of 32.4046 on 1 procs for 1000 steps with 2000 atoms Performance: 2.666 ns/day, 9.001 hours/ns, 30.860 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.214 | 32.214 | 32.214 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02227 | 0.02227 | 0.02227 | 0.0 | 0.07 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.15808 | 0.15808 | 0.15808 | 0.0 | 0.49 Other | | 0.01055 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337.00 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120884.0 ave 120884 max 120884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120884 Ave neighs/atom = 60.442000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.230690830613, Press = 1.73330835694562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -14783.063 -14783.063 -14858.098 -14858.098 290.39516 290.39516 36209.426 36209.426 -527.39883 -527.39883 10000 -14787.205 -14787.205 -14861.78 -14861.78 288.61474 288.61474 36218.695 36218.695 -1309.0212 -1309.0212 Loop time of 30.3667 on 1 procs for 1000 steps with 2000 atoms Performance: 2.845 ns/day, 8.435 hours/ns, 32.931 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.216 | 30.216 | 30.216 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021021 | 0.021021 | 0.021021 | 0.0 | 0.07 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.11879 | 0.11879 | 0.11879 | 0.0 | 0.39 Other | | 0.01045 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3319.00 ave 3319 max 3319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120980.0 ave 120980 max 120980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120980 Ave neighs/atom = 60.490000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.943894288561, Press = 1.09830302367503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -14787.205 -14787.205 -14861.78 -14861.78 288.61474 288.61474 36218.695 36218.695 -1309.0212 -1309.0212 11000 -14784.888 -14784.888 -14861.707 -14861.707 297.29943 297.29943 36220.76 36220.76 -1335.9951 -1335.9951 Loop time of 30.357 on 1 procs for 1000 steps with 2000 atoms Performance: 2.846 ns/day, 8.432 hours/ns, 32.941 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.231 | 30.231 | 30.231 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021008 | 0.021008 | 0.021008 | 0.0 | 0.07 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.09428 | 0.09428 | 0.09428 | 0.0 | 0.31 Other | | 0.01038 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3301.00 ave 3301 max 3301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120912.0 ave 120912 max 120912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120912 Ave neighs/atom = 60.456000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.034400780152, Press = -0.739015858014369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -14784.888 -14784.888 -14861.707 -14861.707 297.29943 297.29943 36220.76 36220.76 -1335.9951 -1335.9951 12000 -14788.123 -14788.123 -14862.345 -14862.345 287.24684 287.24684 36225.271 36225.271 -1630.2267 -1630.2267 Loop time of 31.9634 on 1 procs for 1000 steps with 2000 atoms Performance: 2.703 ns/day, 8.879 hours/ns, 31.286 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.805 | 31.805 | 31.805 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02352 | 0.02352 | 0.02352 | 0.0 | 0.07 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.12401 | 0.12401 | 0.12401 | 0.0 | 0.39 Other | | 0.01042 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3358.00 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120914.0 ave 120914 max 120914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120914 Ave neighs/atom = 60.457000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.096947475022, Press = -2.18330748138373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -14788.123 -14788.123 -14862.345 -14862.345 287.24684 287.24684 36225.271 36225.271 -1630.2267 -1630.2267 13000 -14784.784 -14784.784 -14861.683 -14861.683 297.60577 297.60577 36226.453 36226.453 -1640.6243 -1640.6243 Loop time of 34.4961 on 1 procs for 1000 steps with 2000 atoms Performance: 2.505 ns/day, 9.582 hours/ns, 28.989 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.31 | 34.31 | 34.31 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066341 | 0.066341 | 0.066341 | 0.0 | 0.19 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.10861 | 0.10861 | 0.10861 | 0.0 | 0.31 Other | | 0.01076 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3365.00 ave 3365 max 3365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120932.0 ave 120932 max 120932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120932 Ave neighs/atom = 60.466000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.478831815646, Press = -5.43547987553004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -14784.784 -14784.784 -14861.683 -14861.683 297.60577 297.60577 36226.453 36226.453 -1640.6243 -1640.6243 14000 -14787.092 -14787.092 -14863.143 -14863.143 294.32339 294.32339 36203.01 36203.01 -524.92504 -524.92504 Loop time of 30.6484 on 1 procs for 1000 steps with 2000 atoms Performance: 2.819 ns/day, 8.513 hours/ns, 32.628 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.504 | 30.504 | 30.504 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021512 | 0.021512 | 0.021512 | 0.0 | 0.07 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.11272 | 0.11272 | 0.11272 | 0.0 | 0.37 Other | | 0.01051 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397.00 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120968.0 ave 120968 max 120968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120968 Ave neighs/atom = 60.484000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.477703187249, Press = -6.18130125490927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -14787.092 -14787.092 -14863.143 -14863.143 294.32339 294.32339 36203.01 36203.01 -524.92504 -524.92504 15000 -14783.914 -14783.914 -14861.604 -14861.604 300.66849 300.66849 36183.14 36183.14 662.48875 662.48875 Loop time of 30.6948 on 1 procs for 1000 steps with 2000 atoms Performance: 2.815 ns/day, 8.526 hours/ns, 32.579 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.546 | 30.546 | 30.546 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021971 | 0.021971 | 0.021971 | 0.0 | 0.07 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.11603 | 0.11603 | 0.11603 | 0.0 | 0.38 Other | | 0.0105 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3368.00 ave 3368 max 3368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120970.0 ave 120970 max 120970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120970 Ave neighs/atom = 60.485000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.732744707032, Press = -3.42417801295828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -14783.914 -14783.914 -14861.604 -14861.604 300.66849 300.66849 36183.14 36183.14 662.48875 662.48875 16000 -14787.468 -14787.468 -14862.896 -14862.896 291.9148 291.9148 36183.433 36183.433 607.43334 607.43334 Loop time of 31.3942 on 1 procs for 1000 steps with 2000 atoms Performance: 2.752 ns/day, 8.721 hours/ns, 31.853 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.275 | 31.275 | 31.275 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021202 | 0.021202 | 0.021202 | 0.0 | 0.07 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.087779 | 0.087779 | 0.087779 | 0.0 | 0.28 Other | | 0.01051 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3353.00 ave 3353 max 3353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121124.0 ave 121124 max 121124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121124 Ave neighs/atom = 60.562000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.89375438998, Press = 0.273260265196722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -14787.468 -14787.468 -14862.896 -14862.896 291.9148 291.9148 36183.433 36183.433 607.43334 607.43334 17000 -14782.728 -14782.728 -14860.377 -14860.377 300.51222 300.51222 36199.146 36199.146 -13.219988 -13.219988 Loop time of 31.6806 on 1 procs for 1000 steps with 2000 atoms Performance: 2.727 ns/day, 8.800 hours/ns, 31.565 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.54 | 31.54 | 31.54 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021185 | 0.021185 | 0.021185 | 0.0 | 0.07 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.10875 | 0.10875 | 0.10875 | 0.0 | 0.34 Other | | 0.01063 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3296.00 ave 3296 max 3296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121106.0 ave 121106 max 121106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121106 Ave neighs/atom = 60.553000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.918817209514, Press = 0.73223909837366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -14782.728 -14782.728 -14860.377 -14860.377 300.51222 300.51222 36199.146 36199.146 -13.219988 -13.219988 18000 -14788.272 -14788.272 -14865.19 -14865.19 297.6808 297.6808 36189.31 36189.31 16.392201 16.392201 Loop time of 30.3256 on 1 procs for 1000 steps with 2000 atoms Performance: 2.849 ns/day, 8.424 hours/ns, 32.975 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.157 | 30.157 | 30.157 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041199 | 0.041199 | 0.041199 | 0.0 | 0.14 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.11713 | 0.11713 | 0.11713 | 0.0 | 0.39 Other | | 0.01026 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3342.00 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121002.0 ave 121002 max 121002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121002 Ave neighs/atom = 60.501000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.051364894162, Press = 0.847760569875123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -14788.272 -14788.272 -14865.19 -14865.19 297.6808 297.6808 36189.31 36189.31 16.392201 16.392201 19000 -14786.589 -14786.589 -14864.22 -14864.22 300.43964 300.43964 36216.126 36216.126 -1245.1832 -1245.1832 Loop time of 31.6471 on 1 procs for 1000 steps with 2000 atoms Performance: 2.730 ns/day, 8.791 hours/ns, 31.598 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.486 | 31.486 | 31.486 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04204 | 0.04204 | 0.04204 | 0.0 | 0.13 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.1083 | 0.1083 | 0.1083 | 0.0 | 0.34 Other | | 0.01033 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386.00 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121022.0 ave 121022 max 121022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121022 Ave neighs/atom = 60.511000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.030332058396, Press = 3.05607034427677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -14786.589 -14786.589 -14864.22 -14864.22 300.43964 300.43964 36216.126 36216.126 -1245.1832 -1245.1832 20000 -14786.988 -14786.988 -14863.3 -14863.3 295.33296 295.33296 36244.256 36244.256 -2627.6354 -2627.6354 Loop time of 29.8318 on 1 procs for 1000 steps with 2000 atoms Performance: 2.896 ns/day, 8.287 hours/ns, 33.521 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.672 | 29.672 | 29.672 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02123 | 0.02123 | 0.02123 | 0.0 | 0.07 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.10755 | 0.10755 | 0.10755 | 0.0 | 0.36 Other | | 0.0306 | | | 0.10 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367.00 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120976.0 ave 120976 max 120976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120976 Ave neighs/atom = 60.488000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.931599972986, Press = 0.982290689214317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -14786.988 -14786.988 -14863.3 -14863.3 295.33296 295.33296 36244.256 36244.256 -2627.6354 -2627.6354 21000 -14788.279 -14788.279 -14864.261 -14864.261 294.05901 294.05901 36226.838 36226.838 -1899.8809 -1899.8809 Loop time of 31.6259 on 1 procs for 1000 steps with 2000 atoms Performance: 2.732 ns/day, 8.785 hours/ns, 31.620 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.487 | 31.487 | 31.487 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041408 | 0.041408 | 0.041408 | 0.0 | 0.13 Output | 5.18e-05 | 5.18e-05 | 5.18e-05 | 0.0 | 0.00 Modify | 0.087583 | 0.087583 | 0.087583 | 0.0 | 0.28 Other | | 0.01022 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404.00 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120908.0 ave 120908 max 120908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120908 Ave neighs/atom = 60.454000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.982903958606, Press = -0.444078803161168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -14788.279 -14788.279 -14864.261 -14864.261 294.05901 294.05901 36226.838 36226.838 -1899.8809 -1899.8809 22000 -14784.137 -14784.137 -14861.056 -14861.056 297.68457 297.68457 36221.418 36221.418 -1281.3845 -1281.3845 Loop time of 28.9311 on 1 procs for 1000 steps with 2000 atoms Performance: 2.986 ns/day, 8.036 hours/ns, 34.565 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.812 | 28.812 | 28.812 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021228 | 0.021228 | 0.021228 | 0.0 | 0.07 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.087679 | 0.087679 | 0.087679 | 0.0 | 0.30 Other | | 0.01029 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333.00 ave 3333 max 3333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120930.0 ave 120930 max 120930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120930 Ave neighs/atom = 60.465000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.953936371248, Press = -1.44256764974718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -14784.137 -14784.137 -14861.056 -14861.056 297.68457 297.68457 36221.418 36221.418 -1281.3845 -1281.3845 23000 -14787.338 -14787.338 -14861.472 -14861.472 286.90948 286.90948 36199.269 36199.269 -229.03581 -229.03581 Loop time of 30.4032 on 1 procs for 1000 steps with 2000 atoms Performance: 2.842 ns/day, 8.445 hours/ns, 32.891 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.244 | 30.244 | 30.244 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020787 | 0.020787 | 0.020787 | 0.0 | 0.07 Output | 4.86e-05 | 4.86e-05 | 4.86e-05 | 0.0 | 0.00 Modify | 0.10795 | 0.10795 | 0.10795 | 0.0 | 0.36 Other | | 0.03023 | | | 0.10 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3318.00 ave 3318 max 3318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120988.0 ave 120988 max 120988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120988 Ave neighs/atom = 60.494000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.067550088055, Press = -1.03237597024894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -14787.338 -14787.338 -14861.472 -14861.472 286.90948 286.90948 36199.269 36199.269 -229.03581 -229.03581 24000 -14784.951 -14784.951 -14863.816 -14863.816 305.2139 305.2139 36203.487 36203.487 -552.34305 -552.34305 Loop time of 30.1827 on 1 procs for 1000 steps with 2000 atoms Performance: 2.863 ns/day, 8.384 hours/ns, 33.132 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.063 | 30.063 | 30.063 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021318 | 0.021318 | 0.021318 | 0.0 | 0.07 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.08824 | 0.08824 | 0.08824 | 0.0 | 0.29 Other | | 0.01046 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3344.00 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121024.0 ave 121024 max 121024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121024 Ave neighs/atom = 60.512000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.014102910636, Press = -0.00116664926197462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -14784.951 -14784.951 -14863.816 -14863.816 305.2139 305.2139 36203.487 36203.487 -552.34305 -552.34305 25000 -14789.248 -14789.248 -14864.806 -14864.806 292.41572 292.41572 36198.99 36198.99 -477.83678 -477.83678 Loop time of 30.2261 on 1 procs for 1000 steps with 2000 atoms Performance: 2.858 ns/day, 8.396 hours/ns, 33.084 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.106 | 30.106 | 30.106 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021503 | 0.021503 | 0.021503 | 0.0 | 0.07 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.087748 | 0.087748 | 0.087748 | 0.0 | 0.29 Other | | 0.01042 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3363.00 ave 3363 max 3363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120990.0 ave 120990 max 120990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120990 Ave neighs/atom = 60.495000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.873112121269, Press = -0.453085702550171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -14789.248 -14789.248 -14864.806 -14864.806 292.41572 292.41572 36198.99 36198.99 -477.83678 -477.83678 26000 -14783.335 -14783.335 -14860.639 -14860.639 299.17246 299.17246 36213.615 36213.615 -770.74855 -770.74855 Loop time of 30.0835 on 1 procs for 1000 steps with 2000 atoms Performance: 2.872 ns/day, 8.357 hours/ns, 33.241 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.965 | 29.965 | 29.965 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021242 | 0.021242 | 0.021242 | 0.0 | 0.07 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.087403 | 0.087403 | 0.087403 | 0.0 | 0.29 Other | | 0.01027 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3358.00 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121060.0 ave 121060 max 121060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121060 Ave neighs/atom = 60.530000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.876676411984, Press = -0.612265355277503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -14783.335 -14783.335 -14860.639 -14860.639 299.17246 299.17246 36213.615 36213.615 -770.74855 -770.74855 27000 -14787.058 -14787.058 -14862.258 -14862.258 291.03099 291.03099 36225.617 36225.617 -1678.5643 -1678.5643 Loop time of 30.8104 on 1 procs for 1000 steps with 2000 atoms Performance: 2.804 ns/day, 8.558 hours/ns, 32.457 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.69 | 30.69 | 30.69 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021543 | 0.021543 | 0.021543 | 0.0 | 0.07 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.088214 | 0.088214 | 0.088214 | 0.0 | 0.29 Other | | 0.01024 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3366.00 ave 3366 max 3366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120982.0 ave 120982 max 120982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120982 Ave neighs/atom = 60.491000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.876230878164, Press = -2.06736158283026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -14787.058 -14787.058 -14862.258 -14862.258 291.03099 291.03099 36225.617 36225.617 -1678.5643 -1678.5643 28000 -14786.73 -14786.73 -14863.701 -14863.701 297.88291 297.88291 36199.509 36199.509 -346.3952 -346.3952 Loop time of 33.8482 on 1 procs for 1000 steps with 2000 atoms Performance: 2.553 ns/day, 9.402 hours/ns, 29.544 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.687 | 33.687 | 33.687 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021483 | 0.021483 | 0.021483 | 0.0 | 0.06 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.12885 | 0.12885 | 0.12885 | 0.0 | 0.38 Other | | 0.01059 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3357.00 ave 3357 max 3357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120876.0 ave 120876 max 120876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120876 Ave neighs/atom = 60.438000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.864575912513, Press = -2.58001992316694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -14786.73 -14786.73 -14863.701 -14863.701 297.88291 297.88291 36199.509 36199.509 -346.3952 -346.3952 29000 -14785.958 -14785.958 -14862.006 -14862.006 294.31535 294.31535 36182.602 36182.602 681.16198 681.16198 Loop time of 30.6215 on 1 procs for 1000 steps with 2000 atoms Performance: 2.822 ns/day, 8.506 hours/ns, 32.657 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.502 | 30.502 | 30.502 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020842 | 0.020842 | 0.020842 | 0.0 | 0.07 Output | 5.41e-05 | 5.41e-05 | 5.41e-05 | 0.0 | 0.00 Modify | 0.087215 | 0.087215 | 0.087215 | 0.0 | 0.28 Other | | 0.0109 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3307.00 ave 3307 max 3307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121008.0 ave 121008 max 121008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121008 Ave neighs/atom = 60.504000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.827357836621, Press = -1.88637576646802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -14785.958 -14785.958 -14862.006 -14862.006 294.31535 294.31535 36182.602 36182.602 681.16198 681.16198 30000 -14790.414 -14790.414 -14865.218 -14865.218 289.49967 289.49967 36170.863 36170.863 968.68671 968.68671 Loop time of 28.8161 on 1 procs for 1000 steps with 2000 atoms Performance: 2.998 ns/day, 8.004 hours/ns, 34.703 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.673 | 28.673 | 28.673 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021205 | 0.021205 | 0.021205 | 0.0 | 0.07 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.11141 | 0.11141 | 0.11141 | 0.0 | 0.39 Other | | 0.01032 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3344.00 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121032.0 ave 121032 max 121032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121032 Ave neighs/atom = 60.516000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.756011273297, Press = -0.913561477744812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -14790.414 -14790.414 -14865.218 -14865.218 289.49967 289.49967 36170.863 36170.863 968.68671 968.68671 31000 -14786.896 -14786.896 -14861.821 -14861.821 289.96726 289.96726 36169.835 36169.835 1373.7567 1373.7567 Loop time of 31.1049 on 1 procs for 1000 steps with 2000 atoms Performance: 2.778 ns/day, 8.640 hours/ns, 32.149 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.926 | 30.926 | 30.926 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041293 | 0.041293 | 0.041293 | 0.0 | 0.13 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.12729 | 0.12729 | 0.12729 | 0.0 | 0.41 Other | | 0.01042 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3409.00 ave 3409 max 3409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121098.0 ave 121098 max 121098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121098 Ave neighs/atom = 60.549000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.762834292273, Press = -0.0930899080870744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -14786.896 -14786.896 -14861.821 -14861.821 289.96726 289.96726 36169.835 36169.835 1373.7567 1373.7567 32000 -14784.099 -14784.099 -14861.977 -14861.977 301.39431 301.39431 36188.656 36188.656 403.53371 403.53371 Loop time of 31.4616 on 1 procs for 1000 steps with 2000 atoms Performance: 2.746 ns/day, 8.739 hours/ns, 31.785 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.303 | 31.303 | 31.303 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021224 | 0.021224 | 0.021224 | 0.0 | 0.07 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.12717 | 0.12717 | 0.12717 | 0.0 | 0.40 Other | | 0.01022 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3358.00 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121118.0 ave 121118 max 121118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121118 Ave neighs/atom = 60.559000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.796651665723, Press = 0.0637268334035425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -14784.099 -14784.099 -14861.977 -14861.977 301.39431 301.39431 36188.656 36188.656 403.53371 403.53371 33000 -14788.777 -14788.777 -14864.755 -14864.755 294.04288 294.04288 36177.886 36177.886 611.34448 611.34448 Loop time of 28.125 on 1 procs for 1000 steps with 2000 atoms Performance: 3.072 ns/day, 7.813 hours/ns, 35.556 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.986 | 27.986 | 27.986 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021266 | 0.021266 | 0.021266 | 0.0 | 0.08 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.10758 | 0.10758 | 0.10758 | 0.0 | 0.38 Other | | 0.01026 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372.00 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121058.0 ave 121058 max 121058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121058 Ave neighs/atom = 60.529000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.847238645623, Press = 0.0977142381898485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -14788.777 -14788.777 -14864.755 -14864.755 294.04288 294.04288 36177.886 36177.886 611.34448 611.34448 34000 -14788.733 -14788.733 -14863.727 -14863.727 290.23569 290.23569 36183.763 36183.763 343.20265 343.20265 Loop time of 28.3134 on 1 procs for 1000 steps with 2000 atoms Performance: 3.052 ns/day, 7.865 hours/ns, 35.319 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.166 | 28.166 | 28.166 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021688 | 0.021688 | 0.021688 | 0.0 | 0.08 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.11352 | 0.11352 | 0.11352 | 0.0 | 0.40 Other | | 0.01237 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386.00 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121036.0 ave 121036 max 121036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121036 Ave neighs/atom = 60.518000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.819465840247, Press = -0.0510712437329588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -14788.733 -14788.733 -14863.727 -14863.727 290.23569 290.23569 36183.763 36183.763 343.20265 343.20265 35000 -14786.921 -14786.921 -14861.737 -14861.737 289.54538 289.54538 36184.512 36184.512 500.98347 500.98347 Loop time of 27.7822 on 1 procs for 1000 steps with 2000 atoms Performance: 3.110 ns/day, 7.717 hours/ns, 35.994 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.663 | 27.663 | 27.663 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021237 | 0.021237 | 0.021237 | 0.0 | 0.08 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.087725 | 0.087725 | 0.087725 | 0.0 | 0.32 Other | | 0.01038 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3356.00 ave 3356 max 3356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121050.0 ave 121050 max 121050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121050 Ave neighs/atom = 60.525000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.698250588771, Press = -0.0044100156648858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -14786.921 -14786.921 -14861.737 -14861.737 289.54538 289.54538 36184.512 36184.512 500.98347 500.98347 36000 -14789.654 -14789.654 -14866.576 -14866.576 297.69577 297.69577 36184.803 36184.803 135.85325 135.85325 Loop time of 27.4893 on 1 procs for 1000 steps with 2000 atoms Performance: 3.143 ns/day, 7.636 hours/ns, 36.378 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.369 | 27.369 | 27.369 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021798 | 0.021798 | 0.021798 | 0.0 | 0.08 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.087883 | 0.087883 | 0.087883 | 0.0 | 0.32 Other | | 0.01037 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3409.00 ave 3409 max 3409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121090.0 ave 121090 max 121090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121090 Ave neighs/atom = 60.545000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.643901313271, Press = 0.260901839775098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -14789.654 -14789.654 -14866.576 -14866.576 297.69577 297.69577 36184.803 36184.803 135.85325 135.85325 37000 -14785.142 -14785.142 -14860.632 -14860.632 292.15514 292.15514 36204.895 36204.895 -409.71714 -409.71714 Loop time of 28.2167 on 1 procs for 1000 steps with 2000 atoms Performance: 3.062 ns/day, 7.838 hours/ns, 35.440 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.077 | 28.077 | 28.077 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041031 | 0.041031 | 0.041031 | 0.0 | 0.15 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.087821 | 0.087821 | 0.087821 | 0.0 | 0.31 Other | | 0.01044 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3323.00 ave 3323 max 3323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120960.0 ave 120960 max 120960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120960 Ave neighs/atom = 60.480000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.565956268628, Press = 0.691127072784039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -14785.142 -14785.142 -14860.632 -14860.632 292.15514 292.15514 36204.895 36204.895 -409.71714 -409.71714 38000 -14783.299 -14783.299 -14859.054 -14859.054 293.17797 293.17797 36237.2 36237.2 -1988.0133 -1988.0133 Loop time of 28.6795 on 1 procs for 1000 steps with 2000 atoms Performance: 3.013 ns/day, 7.967 hours/ns, 34.868 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.56 | 28.56 | 28.56 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021662 | 0.021662 | 0.021662 | 0.0 | 0.08 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.087301 | 0.087301 | 0.087301 | 0.0 | 0.30 Other | | 0.01034 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3377.00 ave 3377 max 3377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121016.0 ave 121016 max 121016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121016 Ave neighs/atom = 60.508000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.548145715379, Press = 0.580839498736405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -14783.299 -14783.299 -14859.054 -14859.054 293.17797 293.17797 36237.2 36237.2 -1988.0133 -1988.0133 39000 -14787.859 -14787.859 -14863.703 -14863.703 293.52496 293.52496 36241.618 36241.618 -2662.9721 -2662.9721 Loop time of 28.3321 on 1 procs for 1000 steps with 2000 atoms Performance: 3.050 ns/day, 7.870 hours/ns, 35.296 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.192 | 28.192 | 28.192 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041433 | 0.041433 | 0.041433 | 0.0 | 0.15 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.088009 | 0.088009 | 0.088009 | 0.0 | 0.31 Other | | 0.01043 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3362.00 ave 3362 max 3362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120910.0 ave 120910 max 120910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120910 Ave neighs/atom = 60.455000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.603372740564, Press = -0.27101979711775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -14787.859 -14787.859 -14863.703 -14863.703 293.52496 293.52496 36241.618 36241.618 -2662.9721 -2662.9721 40000 -14784.325 -14784.325 -14861.875 -14861.875 300.12502 300.12502 36222.286 36222.286 -1389.0913 -1389.0913 Loop time of 28.3486 on 1 procs for 1000 steps with 2000 atoms Performance: 3.048 ns/day, 7.875 hours/ns, 35.275 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.23 | 28.23 | 28.23 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020958 | 0.020958 | 0.020958 | 0.0 | 0.07 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.087591 | 0.087591 | 0.087591 | 0.0 | 0.31 Other | | 0.01036 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3302.00 ave 3302 max 3302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120956.0 ave 120956 max 120956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120956 Ave neighs/atom = 60.478000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.640667948226, Press = -0.587869980241639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -14784.325 -14784.325 -14861.875 -14861.875 300.12502 300.12502 36222.286 36222.286 -1389.0913 -1389.0913 41000 -14787.345 -14787.345 -14863.187 -14863.187 293.51874 293.51874 36199.774 36199.774 -436.32688 -436.32688 Loop time of 27.8938 on 1 procs for 1000 steps with 2000 atoms Performance: 3.097 ns/day, 7.748 hours/ns, 35.850 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.775 | 27.775 | 27.775 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021162 | 0.021162 | 0.021162 | 0.0 | 0.08 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.087372 | 0.087372 | 0.087372 | 0.0 | 0.31 Other | | 0.01038 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3352.00 ave 3352 max 3352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120884.0 ave 120884 max 120884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120884 Ave neighs/atom = 60.442000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.669401213241, Press = -0.541299192399142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -14787.345 -14787.345 -14863.187 -14863.187 293.51874 293.51874 36199.774 36199.774 -436.32688 -436.32688 42000 -14784.396 -14784.396 -14861.184 -14861.184 297.17857 297.17857 36203.937 36203.937 -493.85309 -493.85309 Loop time of 28.5927 on 1 procs for 1000 steps with 2000 atoms Performance: 3.022 ns/day, 7.942 hours/ns, 34.974 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.471 | 28.471 | 28.471 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021402 | 0.021402 | 0.021402 | 0.0 | 0.07 Output | 2.61e-05 | 2.61e-05 | 2.61e-05 | 0.0 | 0.00 Modify | 0.090142 | 0.090142 | 0.090142 | 0.0 | 0.32 Other | | 0.01055 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3352.00 ave 3352 max 3352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121042.0 ave 121042 max 121042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121042 Ave neighs/atom = 60.521000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.670272363697, Press = -0.55858277059713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -14784.396 -14784.396 -14861.184 -14861.184 297.17857 297.17857 36203.937 36203.937 -493.85309 -493.85309 43000 -14788.848 -14788.848 -14864.341 -14864.341 292.16518 292.16518 36198.182 36198.182 -432.60421 -432.60421 Loop time of 27.5987 on 1 procs for 1000 steps with 2000 atoms Performance: 3.131 ns/day, 7.666 hours/ns, 36.234 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.479 | 27.479 | 27.479 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021329 | 0.021329 | 0.021329 | 0.0 | 0.08 Output | 2.65e-05 | 2.65e-05 | 2.65e-05 | 0.0 | 0.00 Modify | 0.08798 | 0.08798 | 0.08798 | 0.0 | 0.32 Other | | 0.01032 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3373.00 ave 3373 max 3373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121010.0 ave 121010 max 121010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121010 Ave neighs/atom = 60.505000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.606055529081, Press = -0.765056929016825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -14788.848 -14788.848 -14864.341 -14864.341 292.16518 292.16518 36198.182 36198.182 -432.60421 -432.60421 44000 -14786.677 -14786.677 -14863.792 -14863.792 298.44284 298.44284 36174.849 36174.849 909.01404 909.01404 Loop time of 28.1146 on 1 procs for 1000 steps with 2000 atoms Performance: 3.073 ns/day, 7.810 hours/ns, 35.569 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.99 | 27.99 | 27.99 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02161 | 0.02161 | 0.02161 | 0.0 | 0.08 Output | 5.86e-05 | 5.86e-05 | 5.86e-05 | 0.0 | 0.00 Modify | 0.092509 | 0.092509 | 0.092509 | 0.0 | 0.33 Other | | 0.01048 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348.00 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120972.0 ave 120972 max 120972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120972 Ave neighs/atom = 60.486000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.574023773475, Press = -1.63292186692764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -14786.677 -14786.677 -14863.792 -14863.792 298.44284 298.44284 36174.849 36174.849 909.01404 909.01404 45000 -14791.513 -14791.513 -14867.121 -14867.121 292.61098 292.61098 36135.111 36135.111 2656.7808 2656.7808 Loop time of 28.1874 on 1 procs for 1000 steps with 2000 atoms Performance: 3.065 ns/day, 7.830 hours/ns, 35.477 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.069 | 28.069 | 28.069 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020988 | 0.020988 | 0.020988 | 0.0 | 0.07 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.08709 | 0.08709 | 0.08709 | 0.0 | 0.31 Other | | 0.01029 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3349.00 ave 3349 max 3349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121096.0 ave 121096 max 121096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121096 Ave neighs/atom = 60.548000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.495365928316, Press = -1.211694727465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -14791.513 -14791.513 -14867.121 -14867.121 292.61098 292.61098 36135.111 36135.111 2656.7808 2656.7808 46000 -14786.227 -14786.227 -14861.995 -14861.995 293.23011 293.23011 36151.139 36151.139 2339.5137 2339.5137 Loop time of 27.5761 on 1 procs for 1000 steps with 2000 atoms Performance: 3.133 ns/day, 7.660 hours/ns, 36.263 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.458 | 27.458 | 27.458 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021333 | 0.021333 | 0.021333 | 0.0 | 0.08 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.086859 | 0.086859 | 0.086859 | 0.0 | 0.31 Other | | 0.01035 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3371.00 ave 3371 max 3371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121198.0 ave 121198 max 121198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121198 Ave neighs/atom = 60.599000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.458465033869, Press = -0.231275251116904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -14786.227 -14786.227 -14861.995 -14861.995 293.23011 293.23011 36151.139 36151.139 2339.5137 2339.5137 47000 -14783.278 -14783.278 -14860.135 -14860.135 297.44444 297.44444 36176.124 36176.124 1167.4265 1167.4265 Loop time of 32.6849 on 1 procs for 1000 steps with 2000 atoms Performance: 2.643 ns/day, 9.079 hours/ns, 30.595 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.525 | 32.525 | 32.525 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021354 | 0.021354 | 0.021354 | 0.0 | 0.07 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.1279 | 0.1279 | 0.1279 | 0.0 | 0.39 Other | | 0.01044 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3381.00 ave 3381 max 3381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121138.0 ave 121138 max 121138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121138 Ave neighs/atom = 60.569000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.431097196455, Press = 0.25954573205358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -14783.278 -14783.278 -14860.135 -14860.135 297.44444 297.44444 36176.124 36176.124 1167.4265 1167.4265 48000 -14786.891 -14786.891 -14861.673 -14861.673 289.41531 289.41531 36185.695 36185.695 456.49756 456.49756 Loop time of 37.4628 on 1 procs for 1000 steps with 2000 atoms Performance: 2.306 ns/day, 10.406 hours/ns, 26.693 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.343 | 37.343 | 37.343 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021287 | 0.021287 | 0.021287 | 0.0 | 0.06 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.087754 | 0.087754 | 0.087754 | 0.0 | 0.23 Other | | 0.01039 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3335.00 ave 3335 max 3335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121118.0 ave 121118 max 121118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121118 Ave neighs/atom = 60.559000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.47658450373, Press = 0.303221881714753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -14786.891 -14786.891 -14861.673 -14861.673 289.41531 289.41531 36185.695 36185.695 456.49756 456.49756 49000 -14786.811 -14786.811 -14862.342 -14862.342 292.31062 292.31062 36198.138 36198.138 -206.55309 -206.55309 Loop time of 37.2604 on 1 procs for 1000 steps with 2000 atoms Performance: 2.319 ns/day, 10.350 hours/ns, 26.838 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.084 | 37.084 | 37.084 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021338 | 0.021338 | 0.021338 | 0.0 | 0.06 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.13504 | 0.13504 | 0.13504 | 0.0 | 0.36 Other | | 0.02051 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3346.00 ave 3346 max 3346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121088.0 ave 121088 max 121088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121088 Ave neighs/atom = 60.544000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.452594256604, Press = 0.293117616425496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -14786.811 -14786.811 -14862.342 -14862.342 292.31062 292.31062 36198.138 36198.138 -206.55309 -206.55309 50000 -14788.755 -14788.755 -14865.187 -14865.187 295.80062 295.80062 36232.4 36232.4 -2291.5798 -2291.5798 Loop time of 38.2128 on 1 procs for 1000 steps with 2000 atoms Performance: 2.261 ns/day, 10.615 hours/ns, 26.169 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.013 | 38.013 | 38.013 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021353 | 0.021353 | 0.021353 | 0.0 | 0.06 Output | 2.19e-05 | 2.19e-05 | 2.19e-05 | 0.0 | 0.00 Modify | 0.16811 | 0.16811 | 0.16811 | 0.0 | 0.44 Other | | 0.01037 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385.00 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120996.0 ave 120996 max 120996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120996 Ave neighs/atom = 60.498000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.424586794286, Press = 0.481585211642533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -14788.755 -14788.755 -14865.187 -14865.187 295.80062 295.80062 36232.4 36232.4 -2291.5798 -2291.5798 51000 -14784.222 -14784.222 -14860.939 -14860.939 296.90467 296.90467 36257.652 36257.652 -3266.3238 -3266.3238 Loop time of 34.0844 on 1 procs for 1000 steps with 2000 atoms Performance: 2.535 ns/day, 9.468 hours/ns, 29.339 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.945 | 33.945 | 33.945 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021258 | 0.021258 | 0.021258 | 0.0 | 0.06 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.10799 | 0.10799 | 0.10799 | 0.0 | 0.32 Other | | 0.01031 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3370.00 ave 3370 max 3370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120890.0 ave 120890 max 120890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120890 Ave neighs/atom = 60.445000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.372758158211, Press = -0.115661216127625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -14784.222 -14784.222 -14860.939 -14860.939 296.90467 296.90467 36257.652 36257.652 -3266.3238 -3266.3238 52000 -14787.274 -14787.274 -14861.973 -14861.973 289.09325 289.09325 36231.663 36231.663 -1978.1992 -1978.1992 Loop time of 37.4304 on 1 procs for 1000 steps with 2000 atoms Performance: 2.308 ns/day, 10.397 hours/ns, 26.716 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.242 | 37.242 | 37.242 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064182 | 0.064182 | 0.064182 | 0.0 | 0.17 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.11344 | 0.11344 | 0.11344 | 0.0 | 0.30 Other | | 0.01051 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3359.00 ave 3359 max 3359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120810.0 ave 120810 max 120810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120810 Ave neighs/atom = 60.405000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.377892445883, Press = -0.560347243001817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -14787.274 -14787.274 -14861.973 -14861.973 289.09325 289.09325 36231.663 36231.663 -1978.1992 -1978.1992 53000 -14783.485 -14783.485 -14860.604 -14860.604 298.45877 298.45877 36216.649 36216.649 -1000.5054 -1000.5054 Loop time of 37.259 on 1 procs for 1000 steps with 2000 atoms Performance: 2.319 ns/day, 10.350 hours/ns, 26.839 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.116 | 37.116 | 37.116 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021303 | 0.021303 | 0.021303 | 0.0 | 0.06 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.11187 | 0.11187 | 0.11187 | 0.0 | 0.30 Other | | 0.01035 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3303.00 ave 3303 max 3303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120888.0 ave 120888 max 120888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120888 Ave neighs/atom = 60.444000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.427527983656, Press = -0.711458174018624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -14783.485 -14783.485 -14860.604 -14860.604 298.45877 298.45877 36216.649 36216.649 -1000.5054 -1000.5054 54000 -14785.322 -14785.322 -14860.939 -14860.939 292.64688 292.64688 36201.1 36201.1 -255.60886 -255.60886 Loop time of 37.4448 on 1 procs for 1000 steps with 2000 atoms Performance: 2.307 ns/day, 10.401 hours/ns, 26.706 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.269 | 37.269 | 37.269 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051814 | 0.051814 | 0.051814 | 0.0 | 0.14 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.1131 | 0.1131 | 0.1131 | 0.0 | 0.30 Other | | 0.0106 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3351.00 ave 3351 max 3351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120962.0 ave 120962 max 120962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120962 Ave neighs/atom = 60.481000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.417228064488, Press = -0.928010101670842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -14785.322 -14785.322 -14860.939 -14860.939 292.64688 292.64688 36201.1 36201.1 -255.60886 -255.60886 55000 -14785.701 -14785.701 -14861.426 -14861.426 293.06323 293.06323 36179.067 36179.067 890.23667 890.23667 Loop time of 38.3272 on 1 procs for 1000 steps with 2000 atoms Performance: 2.254 ns/day, 10.646 hours/ns, 26.091 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.127 | 38.127 | 38.127 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021705 | 0.021705 | 0.021705 | 0.0 | 0.06 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.14833 | 0.14833 | 0.14833 | 0.0 | 0.39 Other | | 0.03043 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405.00 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121000.0 ave 121000 max 121000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121000 Ave neighs/atom = 60.500000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.449180157567, Press = -0.89422080528083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -14785.701 -14785.701 -14861.426 -14861.426 293.06323 293.06323 36179.067 36179.067 890.23667 890.23667 56000 -14788.459 -14788.459 -14863.658 -14863.658 291.02768 291.02768 36156.505 36156.505 1855.4767 1855.4767 Loop time of 39.5812 on 1 procs for 1000 steps with 2000 atoms Performance: 2.183 ns/day, 10.995 hours/ns, 25.265 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.411 | 39.411 | 39.411 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021201 | 0.021201 | 0.021201 | 0.0 | 0.05 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.10779 | 0.10779 | 0.10779 | 0.0 | 0.27 Other | | 0.04123 | | | 0.10 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3362.00 ave 3362 max 3362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121032.0 ave 121032 max 121032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121032 Ave neighs/atom = 60.516000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.467165945484, Press = -0.632920235338779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -14788.459 -14788.459 -14863.658 -14863.658 291.02768 291.02768 36156.505 36156.505 1855.4767 1855.4767 57000 -14785.153 -14785.153 -14861.221 -14861.221 294.39192 294.39192 36154.869 36154.869 2210.294 2210.294 Loop time of 39.1817 on 1 procs for 1000 steps with 2000 atoms Performance: 2.205 ns/day, 10.884 hours/ns, 25.522 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.98 | 38.98 | 38.98 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021645 | 0.021645 | 0.021645 | 0.0 | 0.06 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.16963 | 0.16963 | 0.16963 | 0.0 | 0.43 Other | | 0.01051 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403.00 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121158.0 ave 121158 max 121158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121158 Ave neighs/atom = 60.579000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.487808275585, Press = -0.0797355537961081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -14785.153 -14785.153 -14861.221 -14861.221 294.39192 294.39192 36154.869 36154.869 2210.294 2210.294 58000 -14782.575 -14782.575 -14859.563 -14859.563 297.95069 297.95069 36167.285 36167.285 1711.2547 1711.2547 Loop time of 40.2956 on 1 procs for 1000 steps with 2000 atoms Performance: 2.144 ns/day, 11.193 hours/ns, 24.817 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.095 | 40.095 | 40.095 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021286 | 0.021286 | 0.021286 | 0.0 | 0.05 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.16877 | 0.16877 | 0.16877 | 0.0 | 0.42 Other | | 0.01053 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3356.00 ave 3356 max 3356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121180.0 ave 121180 max 121180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121180 Ave neighs/atom = 60.590000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.485413717589, Press = 0.358042384647067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -14782.575 -14782.575 -14859.563 -14859.563 297.95069 297.95069 36167.285 36167.285 1711.2547 1711.2547 59000 -14787.114 -14787.114 -14863.872 -14863.872 297.06204 297.06204 36179.726 36179.726 693.56219 693.56219 Loop time of 37.7339 on 1 procs for 1000 steps with 2000 atoms Performance: 2.290 ns/day, 10.482 hours/ns, 26.501 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.554 | 37.554 | 37.554 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021249 | 0.021249 | 0.021249 | 0.0 | 0.06 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.14838 | 0.14838 | 0.14838 | 0.0 | 0.39 Other | | 0.0104 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355.00 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121234.0 ave 121234 max 121234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121234 Ave neighs/atom = 60.617000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.520683472333, Press = 0.392614606267798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -14787.114 -14787.114 -14863.872 -14863.872 297.06204 297.06204 36179.726 36179.726 693.56219 693.56219 60000 -14786.406 -14786.406 -14862.817 -14862.817 295.71705 295.71705 36203.024 36203.024 -530.59721 -530.59721 Loop time of 39.2472 on 1 procs for 1000 steps with 2000 atoms Performance: 2.201 ns/day, 10.902 hours/ns, 25.480 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.109 | 39.109 | 39.109 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02389 | 0.02389 | 0.02389 | 0.0 | 0.06 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.10407 | 0.10407 | 0.10407 | 0.0 | 0.27 Other | | 0.01036 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3362.00 ave 3362 max 3362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121006.0 ave 121006 max 121006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121006 Ave neighs/atom = 60.503000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.517987714044, Press = 0.443562003024759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -14786.406 -14786.406 -14862.817 -14862.817 295.71705 295.71705 36203.024 36203.024 -530.59721 -530.59721 61000 -14791.333 -14791.333 -14864.581 -14864.581 283.47632 283.47632 36211.398 36211.398 -1223.5427 -1223.5427 Loop time of 36.5301 on 1 procs for 1000 steps with 2000 atoms Performance: 2.365 ns/day, 10.147 hours/ns, 27.375 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.351 | 36.351 | 36.351 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041225 | 0.041225 | 0.041225 | 0.0 | 0.11 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.12764 | 0.12764 | 0.12764 | 0.0 | 0.35 Other | | 0.01032 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3359.00 ave 3359 max 3359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120900.0 ave 120900 max 120900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120900 Ave neighs/atom = 60.450000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.47445310678, Press = 0.278663583641414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -14791.333 -14791.333 -14864.581 -14864.581 283.47632 283.47632 36211.398 36211.398 -1223.5427 -1223.5427 62000 -14784.828 -14784.828 -14862.165 -14862.165 299.30311 299.30311 36255.617 36255.617 -3242.4021 -3242.4021 Loop time of 36.3557 on 1 procs for 1000 steps with 2000 atoms Performance: 2.377 ns/day, 10.099 hours/ns, 27.506 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.166 | 36.166 | 36.166 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021293 | 0.021293 | 0.021293 | 0.0 | 0.06 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.13774 | 0.13774 | 0.13774 | 0.0 | 0.38 Other | | 0.03047 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3358.00 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120934.0 ave 120934 max 120934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120934 Ave neighs/atom = 60.467000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.441470284057, Press = 0.00234401165418174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -14784.828 -14784.828 -14862.165 -14862.165 299.30311 299.30311 36255.617 36255.617 -3242.4021 -3242.4021 63000 -14788.187 -14788.187 -14864.236 -14864.236 294.32008 294.32008 36278.861 36278.861 -4665.0529 -4665.0529 Loop time of 37.524 on 1 procs for 1000 steps with 2000 atoms Performance: 2.303 ns/day, 10.423 hours/ns, 26.650 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.315 | 37.315 | 37.315 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021293 | 0.021293 | 0.021293 | 0.0 | 0.06 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.17774 | 0.17774 | 0.17774 | 0.0 | 0.47 Other | | 0.01037 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3351.00 ave 3351 max 3351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120718.0 ave 120718 max 120718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120718 Ave neighs/atom = 60.359000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.441876494497, Press = -0.812816329598725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -14788.187 -14788.187 -14864.236 -14864.236 294.32008 294.32008 36278.861 36278.861 -4665.0529 -4665.0529 64000 -14784.253 -14784.253 -14863.342 -14863.342 306.08321 306.08321 36224.314 36224.314 -1611.3332 -1611.3332 Loop time of 35.9394 on 1 procs for 1000 steps with 2000 atoms Performance: 2.404 ns/day, 9.983 hours/ns, 27.825 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.819 | 35.819 | 35.819 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02124 | 0.02124 | 0.02124 | 0.0 | 0.06 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.088545 | 0.088545 | 0.088545 | 0.0 | 0.25 Other | | 0.0104 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3328.00 ave 3328 max 3328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120786.0 ave 120786 max 120786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120786 Ave neighs/atom = 60.393000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.434767422574, Press = -0.752708435759074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -14784.253 -14784.253 -14863.342 -14863.342 306.08321 306.08321 36224.314 36224.314 -1611.3332 -1611.3332 65000 -14786.669 -14786.669 -14861.9 -14861.9 291.15321 291.15321 36197.084 36197.084 -120.64575 -120.64575 Loop time of 35.9341 on 1 procs for 1000 steps with 2000 atoms Performance: 2.404 ns/day, 9.982 hours/ns, 27.829 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.814 | 35.814 | 35.814 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021501 | 0.021501 | 0.021501 | 0.0 | 0.06 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.08784 | 0.08784 | 0.08784 | 0.0 | 0.24 Other | | 0.01038 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3361.00 ave 3361 max 3361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120964.0 ave 120964 max 120964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120964 Ave neighs/atom = 60.482000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.403776945888, Press = -0.73686687159691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -14786.669 -14786.669 -14861.9 -14861.9 291.15321 291.15321 36197.084 36197.084 -120.64575 -120.64575 66000 -14789.136 -14789.136 -14862.905 -14862.905 285.49515 285.49515 36173.042 36173.042 1022.7112 1022.7112 Loop time of 39.0297 on 1 procs for 1000 steps with 2000 atoms Performance: 2.214 ns/day, 10.842 hours/ns, 25.621 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.813 | 38.813 | 38.813 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032251 | 0.032251 | 0.032251 | 0.0 | 0.08 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.17363 | 0.17363 | 0.17363 | 0.0 | 0.44 Other | | 0.01096 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3351.00 ave 3351 max 3351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120926.0 ave 120926 max 120926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120926 Ave neighs/atom = 60.463000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.37551644665, Press = -0.493607198508734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -14789.136 -14789.136 -14862.905 -14862.905 285.49515 285.49515 36173.042 36173.042 1022.7112 1022.7112 67000 -14783.744 -14783.744 -14861.278 -14861.278 300.06344 300.06344 36178.766 36178.766 948.02146 948.02146 Loop time of 38.0809 on 1 procs for 1000 steps with 2000 atoms Performance: 2.269 ns/day, 10.578 hours/ns, 26.260 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.921 | 37.921 | 37.921 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021214 | 0.021214 | 0.021214 | 0.0 | 0.06 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.10804 | 0.10804 | 0.10804 | 0.0 | 0.28 Other | | 0.03047 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3337.00 ave 3337 max 3337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121078.0 ave 121078 max 121078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121078 Ave neighs/atom = 60.539000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.364331153195, Press = -0.147905965192666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -14783.744 -14783.744 -14861.278 -14861.278 300.06344 300.06344 36178.766 36178.766 948.02146 948.02146 68000 -14787.438 -14787.438 -14862.504 -14862.504 290.51304 290.51304 36173.405 36173.405 1066.8587 1066.8587 Loop time of 34.7696 on 1 procs for 1000 steps with 2000 atoms Performance: 2.485 ns/day, 9.658 hours/ns, 28.761 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.549 | 34.549 | 34.549 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061553 | 0.061553 | 0.061553 | 0.0 | 0.18 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.12838 | 0.12838 | 0.12838 | 0.0 | 0.37 Other | | 0.03054 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387.00 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121092.0 ave 121092 max 121092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121092 Ave neighs/atom = 60.546000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.371867280603, Press = 0.037255067831733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -14787.438 -14787.438 -14862.504 -14862.504 290.51304 290.51304 36173.405 36173.405 1066.8587 1066.8587 69000 -14781.028 -14781.028 -14858.213 -14858.213 298.71218 298.71218 36187.451 36187.451 762.74535 762.74535 Loop time of 38.6659 on 1 procs for 1000 steps with 2000 atoms Performance: 2.235 ns/day, 10.741 hours/ns, 25.863 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.524 | 38.524 | 38.524 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021958 | 0.021958 | 0.021958 | 0.0 | 0.06 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.089859 | 0.089859 | 0.089859 | 0.0 | 0.23 Other | | 0.03054 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391.00 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121132.0 ave 121132 max 121132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121132 Ave neighs/atom = 60.566000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.410795161975, Press = 0.060112665632348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -14781.028 -14781.028 -14858.213 -14858.213 298.71218 298.71218 36187.451 36187.451 762.74535 762.74535 70000 -14787.216 -14787.216 -14861.627 -14861.627 287.98045 287.98045 36185.711 36185.711 486.45143 486.45143 Loop time of 36.3505 on 1 procs for 1000 steps with 2000 atoms Performance: 2.377 ns/day, 10.097 hours/ns, 27.510 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.18 | 36.18 | 36.18 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041347 | 0.041347 | 0.041347 | 0.0 | 0.11 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.11817 | 0.11817 | 0.11817 | 0.0 | 0.33 Other | | 0.01043 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3365.00 ave 3365 max 3365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121050.0 ave 121050 max 121050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121050 Ave neighs/atom = 60.525000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.430910794295, Press = 0.187878724843872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -14787.216 -14787.216 -14861.627 -14861.627 287.98045 287.98045 36185.711 36185.711 486.45143 486.45143 71000 -14784.433 -14784.433 -14860.12 -14860.12 292.91731 292.91731 36186.931 36186.931 638.74557 638.74557 Loop time of 38.5866 on 1 procs for 1000 steps with 2000 atoms Performance: 2.239 ns/day, 10.719 hours/ns, 25.916 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.426 | 38.426 | 38.426 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021408 | 0.021408 | 0.021408 | 0.0 | 0.06 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.10868 | 0.10868 | 0.10868 | 0.0 | 0.28 Other | | 0.03051 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3357.00 ave 3357 max 3357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120936.0 ave 120936 max 120936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120936 Ave neighs/atom = 60.468000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.448926613481, Press = 0.617612695882775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -14784.433 -14784.433 -14860.12 -14860.12 292.91731 292.91731 36186.931 36186.931 638.74557 638.74557 72000 -14786.822 -14786.822 -14862.31 -14862.31 292.14421 292.14421 36212.12 36212.12 -942.34628 -942.34628 Loop time of 36.5338 on 1 procs for 1000 steps with 2000 atoms Performance: 2.365 ns/day, 10.148 hours/ns, 27.372 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.394 | 36.394 | 36.394 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041383 | 0.041383 | 0.041383 | 0.0 | 0.11 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.088281 | 0.088281 | 0.088281 | 0.0 | 0.24 Other | | 0.01034 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3354.00 ave 3354 max 3354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121004.0 ave 121004 max 121004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121004 Ave neighs/atom = 60.502000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.421726053552, Press = 0.73993900587586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -14786.822 -14786.822 -14862.31 -14862.31 292.14421 292.14421 36212.12 36212.12 -942.34628 -942.34628 73000 -14789.361 -14789.361 -14863.985 -14863.985 288.80211 288.80211 36220.934 36220.934 -1617.375 -1617.375 Loop time of 36.4476 on 1 procs for 1000 steps with 2000 atoms Performance: 2.371 ns/day, 10.124 hours/ns, 27.437 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.308 | 36.308 | 36.308 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021106 | 0.021106 | 0.021106 | 0.0 | 0.06 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.10771 | 0.10771 | 0.10771 | 0.0 | 0.30 Other | | 0.01039 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3357.00 ave 3357 max 3357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120996.0 ave 120996 max 120996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120996 Ave neighs/atom = 60.498000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.401177461268, Press = 0.346469898250197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -14789.361 -14789.361 -14863.985 -14863.985 288.80211 288.80211 36220.934 36220.934 -1617.375 -1617.375 74000 -14785.369 -14785.369 -14860.418 -14860.418 290.44712 290.44712 36218.65 36218.65 -1136.7083 -1136.7083 Loop time of 37.137 on 1 procs for 1000 steps with 2000 atoms Performance: 2.327 ns/day, 10.316 hours/ns, 26.927 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.951 | 36.951 | 36.951 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037397 | 0.037397 | 0.037397 | 0.0 | 0.10 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.13838 | 0.13838 | 0.13838 | 0.0 | 0.37 Other | | 0.01055 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3366.00 ave 3366 max 3366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120896.0 ave 120896 max 120896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120896 Ave neighs/atom = 60.448000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.362155600096, Press = 0.123992429081114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -14785.369 -14785.369 -14860.418 -14860.418 290.44712 290.44712 36218.65 36218.65 -1136.7083 -1136.7083 75000 -14784.908 -14784.908 -14861.595 -14861.595 296.78466 296.78466 36209.345 36209.345 -703.56919 -703.56919 Loop time of 39.3535 on 1 procs for 1000 steps with 2000 atoms Performance: 2.195 ns/day, 10.932 hours/ns, 25.411 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.124 | 39.124 | 39.124 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021472 | 0.021472 | 0.021472 | 0.0 | 0.05 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.19743 | 0.19743 | 0.19743 | 0.0 | 0.50 Other | | 0.01036 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3376.00 ave 3376 max 3376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120970.0 ave 120970 max 120970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120970 Ave neighs/atom = 60.485000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.3510022766, Press = -0.0263447672263028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -14784.908 -14784.908 -14861.595 -14861.595 296.78466 296.78466 36209.345 36209.345 -703.56919 -703.56919 76000 -14787.261 -14787.261 -14864.046 -14864.046 297.16559 297.16559 36203.038 36203.038 -670.08188 -670.08188 Loop time of 39.1652 on 1 procs for 1000 steps with 2000 atoms Performance: 2.206 ns/day, 10.879 hours/ns, 25.533 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.901 | 38.901 | 38.901 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061524 | 0.061524 | 0.061524 | 0.0 | 0.16 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.19262 | 0.19262 | 0.19262 | 0.0 | 0.49 Other | | 0.01047 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3361.00 ave 3361 max 3361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121028.0 ave 121028 max 121028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121028 Ave neighs/atom = 60.514000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.386935804972, Press = -0.183797219680283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -14787.261 -14787.261 -14864.046 -14864.046 297.16559 297.16559 36203.038 36203.038 -670.08188 -670.08188 77000 -14784.907 -14784.907 -14861.644 -14861.644 296.98185 296.98185 36208.548 36208.548 -670.39371 -670.39371 Loop time of 37.3658 on 1 procs for 1000 steps with 2000 atoms Performance: 2.312 ns/day, 10.379 hours/ns, 26.762 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.192 | 37.192 | 37.192 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061039 | 0.061039 | 0.061039 | 0.0 | 0.16 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.102 | 0.102 | 0.102 | 0.0 | 0.27 Other | | 0.01041 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3321.00 ave 3321 max 3321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120938.0 ave 120938 max 120938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120938 Ave neighs/atom = 60.469000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.383456403557, Press = -0.246453963111143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -14784.907 -14784.907 -14861.644 -14861.644 296.98185 296.98185 36208.548 36208.548 -670.39371 -670.39371 78000 -14787.132 -14787.132 -14864.499 -14864.499 299.41972 299.41972 36208.37 36208.37 -937.89662 -937.89662 Loop time of 38.226 on 1 procs for 1000 steps with 2000 atoms Performance: 2.260 ns/day, 10.618 hours/ns, 26.160 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.005 | 38.005 | 38.005 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021054 | 0.021054 | 0.021054 | 0.0 | 0.06 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.16931 | 0.16931 | 0.16931 | 0.0 | 0.44 Other | | 0.03077 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3322.00 ave 3322 max 3322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120954.0 ave 120954 max 120954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120954 Ave neighs/atom = 60.477000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.418643868554, Press = -0.539188984952229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -14787.132 -14787.132 -14864.499 -14864.499 299.41972 299.41972 36208.37 36208.37 -937.89662 -937.89662 79000 -14787.602 -14787.602 -14863.459 -14863.459 293.57272 293.57272 36191.03 36191.03 16.789415 16.789415 Loop time of 36.173 on 1 procs for 1000 steps with 2000 atoms Performance: 2.389 ns/day, 10.048 hours/ns, 27.645 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.954 | 35.954 | 35.954 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02103 | 0.02103 | 0.02103 | 0.0 | 0.06 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.16799 | 0.16799 | 0.16799 | 0.0 | 0.46 Other | | 0.03036 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3319.00 ave 3319 max 3319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120942.0 ave 120942 max 120942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120942 Ave neighs/atom = 60.471000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.427136716104, Press = -0.87420349401264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -14787.602 -14787.602 -14863.459 -14863.459 293.57272 293.57272 36191.03 36191.03 16.789415 16.789415 80000 -14789.359 -14789.359 -14865.96 -14865.96 296.45276 296.45276 36159.345 36159.345 1577.423 1577.423 Loop time of 38.3304 on 1 procs for 1000 steps with 2000 atoms Performance: 2.254 ns/day, 10.647 hours/ns, 26.089 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.149 | 38.149 | 38.149 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06155 | 0.06155 | 0.06155 | 0.0 | 0.16 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.088929 | 0.088929 | 0.088929 | 0.0 | 0.23 Other | | 0.03067 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3360.00 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121036.0 ave 121036 max 121036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121036 Ave neighs/atom = 60.518000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.438741412254, Press = -0.633437134809915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -14789.359 -14789.359 -14865.96 -14865.96 296.45276 296.45276 36159.345 36159.345 1577.423 1577.423 81000 -14785.045 -14785.045 -14860.26 -14860.26 291.08874 291.08874 36179.066 36179.066 1004.7177 1004.7177 Loop time of 38.5394 on 1 procs for 1000 steps with 2000 atoms Performance: 2.242 ns/day, 10.705 hours/ns, 25.947 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.306 | 38.306 | 38.306 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022057 | 0.022057 | 0.022057 | 0.0 | 0.06 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.20112 | 0.20112 | 0.20112 | 0.0 | 0.52 Other | | 0.01057 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412.00 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121088.0 ave 121088 max 121088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121088 Ave neighs/atom = 60.544000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.441451164864, Press = -0.140060335056109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -14785.045 -14785.045 -14860.26 -14860.26 291.08874 291.08874 36179.066 36179.066 1004.7177 1004.7177 82000 -14784.719 -14784.719 -14860.326 -14860.326 292.60764 292.60764 36183.968 36183.968 706.85216 706.85216 Loop time of 37.6217 on 1 procs for 1000 steps with 2000 atoms Performance: 2.297 ns/day, 10.450 hours/ns, 26.580 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.402 | 37.402 | 37.402 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041505 | 0.041505 | 0.041505 | 0.0 | 0.11 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.1481 | 0.1481 | 0.1481 | 0.0 | 0.39 Other | | 0.03057 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389.00 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121118.0 ave 121118 max 121118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121118 Ave neighs/atom = 60.559000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.433866614314, Press = -0.0460830689121503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -14784.719 -14784.719 -14860.326 -14860.326 292.60764 292.60764 36183.968 36183.968 706.85216 706.85216 83000 -14787.43 -14787.43 -14862.773 -14862.773 291.58266 291.58266 36176.867 36176.867 827.40801 827.40801 Loop time of 37.1185 on 1 procs for 1000 steps with 2000 atoms Performance: 2.328 ns/day, 10.311 hours/ns, 26.941 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.959 | 36.959 | 36.959 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041357 | 0.041357 | 0.041357 | 0.0 | 0.11 Output | 6.8e-05 | 6.8e-05 | 6.8e-05 | 0.0 | 0.00 Modify | 0.10754 | 0.10754 | 0.10754 | 0.0 | 0.29 Other | | 0.01041 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372.00 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121018.0 ave 121018 max 121018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121018 Ave neighs/atom = 60.509000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.460319710944, Press = 0.0308306859755161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -14787.43 -14787.43 -14862.773 -14862.773 291.58266 291.58266 36176.867 36176.867 827.40801 827.40801 84000 -14781.625 -14781.625 -14860.402 -14860.402 304.87515 304.87515 36187.059 36187.059 632.00261 632.00261 Loop time of 38.3909 on 1 procs for 1000 steps with 2000 atoms Performance: 2.251 ns/day, 10.664 hours/ns, 26.048 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.251 | 38.251 | 38.251 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021277 | 0.021277 | 0.021277 | 0.0 | 0.06 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.088212 | 0.088212 | 0.088212 | 0.0 | 0.23 Other | | 0.03041 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3373.00 ave 3373 max 3373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121076.0 ave 121076 max 121076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121076 Ave neighs/atom = 60.538000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.473772590619, Press = 0.05622000494198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -14781.625 -14781.625 -14860.402 -14860.402 304.87515 304.87515 36187.059 36187.059 632.00261 632.00261 85000 -14788.413 -14788.413 -14863.191 -14863.191 289.39816 289.39816 36178.166 36178.166 733.81182 733.81182 Loop time of 38.7979 on 1 procs for 1000 steps with 2000 atoms Performance: 2.227 ns/day, 10.777 hours/ns, 25.775 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.656 | 38.656 | 38.656 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021388 | 0.021388 | 0.021388 | 0.0 | 0.06 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.11001 | 0.11001 | 0.11001 | 0.0 | 0.28 Other | | 0.01047 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3354.00 ave 3354 max 3354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121094.0 ave 121094 max 121094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121094 Ave neighs/atom = 60.547000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.494386301588, Press = 0.291441825072164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -14788.413 -14788.413 -14863.191 -14863.191 289.39816 289.39816 36178.166 36178.166 733.81182 733.81182 86000 -14787.525 -14787.525 -14862.171 -14862.171 288.8877 288.8877 36200.191 36200.191 -382.84799 -382.84799 Loop time of 38.3135 on 1 procs for 1000 steps with 2000 atoms Performance: 2.255 ns/day, 10.643 hours/ns, 26.100 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.131 | 38.131 | 38.131 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02217 | 0.02217 | 0.02217 | 0.0 | 0.06 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.14986 | 0.14986 | 0.14986 | 0.0 | 0.39 Other | | 0.01047 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3375.00 ave 3375 max 3375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121120.0 ave 121120 max 121120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121120 Ave neighs/atom = 60.560000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.497340330184, Press = 0.452683690674657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -14787.525 -14787.525 -14862.171 -14862.171 288.8877 288.8877 36200.191 36200.191 -382.84799 -382.84799 87000 -14787.393 -14787.393 -14862.843 -14862.843 292.00145 292.00145 36219.623 36219.623 -1445.8055 -1445.8055 Loop time of 37.7633 on 1 procs for 1000 steps with 2000 atoms Performance: 2.288 ns/day, 10.490 hours/ns, 26.481 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.583 | 37.583 | 37.583 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041732 | 0.041732 | 0.041732 | 0.0 | 0.11 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.12841 | 0.12841 | 0.12841 | 0.0 | 0.34 Other | | 0.01045 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3363.00 ave 3363 max 3363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120992.0 ave 120992 max 120992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120992 Ave neighs/atom = 60.496000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.450884315861, Press = 0.262713780024621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -14787.393 -14787.393 -14862.843 -14862.843 292.00145 292.00145 36219.623 36219.623 -1445.8055 -1445.8055 88000 -14787.61 -14787.61 -14863.39 -14863.39 293.27921 293.27921 36233.126 36233.126 -2237.8335 -2237.8335 Loop time of 35.7116 on 1 procs for 1000 steps with 2000 atoms Performance: 2.419 ns/day, 9.920 hours/ns, 28.002 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.551 | 35.551 | 35.551 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021281 | 0.021281 | 0.021281 | 0.0 | 0.06 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.12909 | 0.12909 | 0.12909 | 0.0 | 0.36 Other | | 0.01062 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3365.00 ave 3365 max 3365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120924.0 ave 120924 max 120924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120924 Ave neighs/atom = 60.462000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.449068024672, Press = 0.0049823481334663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -14787.61 -14787.61 -14863.39 -14863.39 293.27921 293.27921 36233.126 36233.126 -2237.8335 -2237.8335 89000 -14785.654 -14785.654 -14861.022 -14861.022 291.67861 291.67861 36222.321 36222.321 -1383.9097 -1383.9097 Loop time of 36.4413 on 1 procs for 1000 steps with 2000 atoms Performance: 2.371 ns/day, 10.123 hours/ns, 27.441 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.301 | 36.301 | 36.301 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021147 | 0.021147 | 0.021147 | 0.0 | 0.06 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.088737 | 0.088737 | 0.088737 | 0.0 | 0.24 Other | | 0.03041 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3359.00 ave 3359 max 3359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120812.0 ave 120812 max 120812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120812 Ave neighs/atom = 60.406000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.428225363015, Press = -0.197714282710994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -14785.654 -14785.654 -14861.022 -14861.022 291.67861 291.67861 36222.321 36222.321 -1383.9097 -1383.9097 90000 -14786.973 -14786.973 -14862.769 -14862.769 293.33816 293.33816 36198.848 36198.848 -277.35969 -277.35969 Loop time of 37.0346 on 1 procs for 1000 steps with 2000 atoms Performance: 2.333 ns/day, 10.287 hours/ns, 27.002 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.874 | 36.874 | 36.874 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021578 | 0.021578 | 0.021578 | 0.0 | 0.06 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.12803 | 0.12803 | 0.12803 | 0.0 | 0.35 Other | | 0.01085 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332.00 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120924.0 ave 120924 max 120924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120924 Ave neighs/atom = 60.462000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.405724009023, Press = -0.271905661508493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -14786.973 -14786.973 -14862.769 -14862.769 293.33816 293.33816 36198.848 36198.848 -277.35969 -277.35969 91000 -14784.091 -14784.091 -14859.839 -14859.839 293.15232 293.15232 36189.995 36189.995 432.95576 432.95576 Loop time of 34.0702 on 1 procs for 1000 steps with 2000 atoms Performance: 2.536 ns/day, 9.464 hours/ns, 29.351 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.95 | 33.95 | 33.95 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02129 | 0.02129 | 0.02129 | 0.0 | 0.06 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.088498 | 0.088498 | 0.088498 | 0.0 | 0.26 Other | | 0.01038 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3357.00 ave 3357 max 3357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121012.0 ave 121012 max 121012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121012 Ave neighs/atom = 60.506000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.401083128285, Press = -0.131945439736413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -14784.091 -14784.091 -14859.839 -14859.839 293.15232 293.15232 36189.995 36189.995 432.95576 432.95576 92000 -14786.781 -14786.781 -14862.468 -14862.468 292.91759 292.91759 36180.791 36180.791 688.10134 688.10134 Loop time of 34.0069 on 1 procs for 1000 steps with 2000 atoms Performance: 2.541 ns/day, 9.446 hours/ns, 29.406 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.827 | 33.827 | 33.827 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035335 | 0.035335 | 0.035335 | 0.0 | 0.10 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.12376 | 0.12376 | 0.12376 | 0.0 | 0.36 Other | | 0.02098 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3362.00 ave 3362 max 3362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120974.0 ave 120974 max 120974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120974 Ave neighs/atom = 60.487000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.395063298102, Press = 0.0736414517405695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -14786.781 -14786.781 -14862.468 -14862.468 292.91759 292.91759 36180.791 36180.791 688.10134 688.10134 93000 -14786.983 -14786.983 -14861.986 -14861.986 290.26934 290.26934 36198.709 36198.709 -315.97874 -315.97874 Loop time of 35.4519 on 1 procs for 1000 steps with 2000 atoms Performance: 2.437 ns/day, 9.848 hours/ns, 28.207 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.298 | 35.298 | 35.298 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034663 | 0.034663 | 0.034663 | 0.0 | 0.10 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.10882 | 0.10882 | 0.10882 | 0.0 | 0.31 Other | | 0.01042 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385.00 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121140.0 ave 121140 max 121140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121140 Ave neighs/atom = 60.570000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.390864603781, Press = 0.355423780684705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -14786.983 -14786.983 -14861.986 -14861.986 290.26934 290.26934 36198.709 36198.709 -315.97874 -315.97874 94000 -14786.419 -14786.419 -14861.16 -14861.16 289.25311 289.25311 36228.423 36228.423 -1775.9189 -1775.9189 Loop time of 34.4279 on 1 procs for 1000 steps with 2000 atoms Performance: 2.510 ns/day, 9.563 hours/ns, 29.046 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.288 | 34.288 | 34.288 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02124 | 0.02124 | 0.02124 | 0.0 | 0.06 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.10833 | 0.10833 | 0.10833 | 0.0 | 0.31 Other | | 0.01058 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3359.00 ave 3359 max 3359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120998.0 ave 120998 max 120998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120998 Ave neighs/atom = 60.499000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.367291473535, Press = 0.230700599657031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -14786.419 -14786.419 -14861.16 -14861.16 289.25311 289.25311 36228.423 36228.423 -1775.9189 -1775.9189 95000 -14786.693 -14786.693 -14861.474 -14861.474 289.40939 289.40939 36228.634 36228.634 -1814.7527 -1814.7527 Loop time of 36.7828 on 1 procs for 1000 steps with 2000 atoms Performance: 2.349 ns/day, 10.217 hours/ns, 27.187 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.661 | 36.661 | 36.661 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021744 | 0.021744 | 0.021744 | 0.0 | 0.06 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.089106 | 0.089106 | 0.089106 | 0.0 | 0.24 Other | | 0.01047 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3376.00 ave 3376 max 3376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120966.0 ave 120966 max 120966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120966 Ave neighs/atom = 60.483000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 36193.8173428244 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0