# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.987558534741402*${_u_distance} variable latticeconst_converted equal 3.987558534741402*1 lattice fcc ${latticeconst_converted} lattice fcc 3.9875585347414 Lattice spacing in x,y,z = 3.98756 3.98756 3.98756 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (39.8756 39.8756 39.8756) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000362158 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000 pair_coeff * * Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 63404.6652224655 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 63404.6652224655/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 63404.6652224655/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 63404.6652224655/(1*1*${_u_distance}) variable V0_metal equal 63404.6652224655/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 63404.6652224655*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 63404.6652224655 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13378.346 -13378.346 -13550.555 -13550.555 333.15 333.15 63404.665 63404.665 2901.0207 2901.0207 1000 -13187.602 -13187.602 -13366.285 -13366.285 345.67366 345.67366 64679.85 64679.85 393.37384 393.37384 Loop time of 39.3912 on 1 procs for 1000 steps with 4000 atoms Performance: 2.193 ns/day, 10.942 hours/ns, 25.386 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.594 | 38.594 | 38.594 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17255 | 0.17255 | 0.17255 | 0.0 | 0.44 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.5428 | 0.5428 | 0.5428 | 0.0 | 1.38 Other | | 0.08142 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13187.602 -13187.602 -13366.285 -13366.285 345.67366 345.67366 64679.85 64679.85 393.37384 393.37384 2000 -13203.294 -13203.294 -13374.088 -13374.088 330.41282 330.41282 64664.622 64664.622 -121.15142 -121.15142 Loop time of 42.4168 on 1 procs for 1000 steps with 4000 atoms Performance: 2.037 ns/day, 11.782 hours/ns, 23.576 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.569 | 41.569 | 41.569 | 0.0 | 98.00 Neigh | 0.0777 | 0.0777 | 0.0777 | 0.0 | 0.18 Comm | 0.135 | 0.135 | 0.135 | 0.0 | 0.32 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.58418 | 0.58418 | 0.58418 | 0.0 | 1.38 Other | | 0.05073 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6768 ave 6768 max 6768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545988 ave 545988 max 545988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545988 Ave neighs/atom = 136.497 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13203.294 -13203.294 -13374.088 -13374.088 330.41282 330.41282 64664.622 64664.622 -121.15142 -121.15142 3000 -13197.753 -13197.753 -13368.942 -13368.942 331.1763 331.1763 64692.921 64692.921 -102.82477 -102.82477 Loop time of 41.4262 on 1 procs for 1000 steps with 4000 atoms Performance: 2.086 ns/day, 11.507 hours/ns, 24.139 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.719 | 40.719 | 40.719 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10402 | 0.10402 | 0.10402 | 0.0 | 0.25 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.58263 | 0.58263 | 0.58263 | 0.0 | 1.41 Other | | 0.02043 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6767 ave 6767 max 6767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546016 ave 546016 max 546016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546016 Ave neighs/atom = 136.504 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13197.753 -13197.753 -13368.942 -13368.942 331.1763 331.1763 64692.921 64692.921 -102.82477 -102.82477 4000 -13199.381 -13199.381 -13369.174 -13369.174 328.47728 328.47728 64674.047 64674.047 107.72501 107.72501 Loop time of 41.6459 on 1 procs for 1000 steps with 4000 atoms Performance: 2.075 ns/day, 11.568 hours/ns, 24.012 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.699 | 40.699 | 40.699 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10418 | 0.10418 | 0.10418 | 0.0 | 0.25 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.76197 | 0.76197 | 0.76197 | 0.0 | 1.83 Other | | 0.08042 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6744 ave 6744 max 6744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546012 ave 546012 max 546012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546012 Ave neighs/atom = 136.503 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13199.381 -13199.381 -13369.174 -13369.174 328.47728 328.47728 64674.047 64674.047 107.72501 107.72501 5000 -13200.277 -13200.277 -13371.04 -13371.04 330.35229 330.35229 64640.67 64640.67 426.04789 426.04789 Loop time of 41.4404 on 1 procs for 1000 steps with 4000 atoms Performance: 2.085 ns/day, 11.511 hours/ns, 24.131 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.524 | 40.524 | 40.524 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073976 | 0.073976 | 0.073976 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.64158 | 0.64158 | 0.64158 | 0.0 | 1.55 Other | | 0.2004 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6759 ave 6759 max 6759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545906 ave 545906 max 545906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545906 Ave neighs/atom = 136.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.893935471151, Press = 304.393458007255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13200.277 -13200.277 -13371.04 -13371.04 330.35229 330.35229 64640.67 64640.67 426.04789 426.04789 6000 -13196.918 -13196.918 -13370.533 -13370.533 335.86868 335.86868 64619.76 64619.76 780.78514 780.78514 Loop time of 41.945 on 1 procs for 1000 steps with 4000 atoms Performance: 2.060 ns/day, 11.651 hours/ns, 23.841 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.051 | 41.051 | 41.051 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13445 | 0.13445 | 0.13445 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.70858 | 0.70858 | 0.70858 | 0.0 | 1.69 Other | | 0.05086 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6804 ave 6804 max 6804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546162 ave 546162 max 546162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546162 Ave neighs/atom = 136.541 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.477333591354, Press = 28.2284675723616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13196.918 -13196.918 -13370.533 -13370.533 335.86868 335.86868 64619.76 64619.76 780.78514 780.78514 7000 -13202.013 -13202.013 -13374.969 -13374.969 334.59331 334.59331 64582.711 64582.711 901.54388 901.54388 Loop time of 41.4478 on 1 procs for 1000 steps with 4000 atoms Performance: 2.085 ns/day, 11.513 hours/ns, 24.127 timesteps/s 25.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.464 | 40.464 | 40.464 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16474 | 0.16474 | 0.16474 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.76802 | 0.76802 | 0.76802 | 0.0 | 1.85 Other | | 0.05048 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6808 ave 6808 max 6808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546146 ave 546146 max 546146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546146 Ave neighs/atom = 136.536 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.081939034302, Press = -3.66045162893971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13202.013 -13202.013 -13374.969 -13374.969 334.59331 334.59331 64582.711 64582.711 901.54388 901.54388 8000 -13199.085 -13199.085 -13373.238 -13373.238 336.91029 336.91029 64701.358 64701.358 -564.94385 -564.94385 Loop time of 40.6688 on 1 procs for 1000 steps with 4000 atoms Performance: 2.124 ns/day, 11.297 hours/ns, 24.589 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.745 | 39.745 | 39.745 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1038 | 0.1038 | 0.1038 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.76949 | 0.76949 | 0.76949 | 0.0 | 1.89 Other | | 0.05034 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6721 ave 6721 max 6721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546320 ave 546320 max 546320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546320 Ave neighs/atom = 136.58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.843027993977, Press = -11.3970780323354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13199.085 -13199.085 -13373.238 -13373.238 336.91029 336.91029 64701.358 64701.358 -564.94385 -564.94385 9000 -13202.637 -13202.637 -13371.453 -13371.453 326.58581 326.58581 64740.031 64740.031 -967.24982 -967.24982 Loop time of 40.8832 on 1 procs for 1000 steps with 4000 atoms Performance: 2.113 ns/day, 11.356 hours/ns, 24.460 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.99 | 39.99 | 39.99 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18449 | 0.18449 | 0.18449 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.68854 | 0.68854 | 0.68854 | 0.0 | 1.68 Other | | 0.0205 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6814 ave 6814 max 6814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545994 ave 545994 max 545994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545994 Ave neighs/atom = 136.499 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.039196352577, Press = -0.86325334896396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13202.637 -13202.637 -13371.453 -13371.453 326.58581 326.58581 64740.031 64740.031 -967.24982 -967.24982 10000 -13197.942 -13197.942 -13371.543 -13371.543 335.84363 335.84363 64737.483 64737.483 -886.06684 -886.06684 Loop time of 41.1177 on 1 procs for 1000 steps with 4000 atoms Performance: 2.101 ns/day, 11.422 hours/ns, 24.320 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.375 | 40.375 | 40.375 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17127 | 0.17127 | 0.17127 | 0.0 | 0.42 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.55101 | 0.55101 | 0.55101 | 0.0 | 1.34 Other | | 0.02047 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6703 ave 6703 max 6703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545834 ave 545834 max 545834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545834 Ave neighs/atom = 136.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.778531481648, Press = 6.22558929347167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13197.942 -13197.942 -13371.543 -13371.543 335.84363 335.84363 64737.483 64737.483 -886.06684 -886.06684 11000 -13200.646 -13200.646 -13369.613 -13369.613 326.87733 326.87733 64678.8 64678.8 35.623981 35.623981 Loop time of 41.3608 on 1 procs for 1000 steps with 4000 atoms Performance: 2.089 ns/day, 11.489 hours/ns, 24.177 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.539 | 40.539 | 40.539 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18449 | 0.18449 | 0.18449 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.55644 | 0.55644 | 0.55644 | 0.0 | 1.35 Other | | 0.08046 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6812 ave 6812 max 6812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545978 ave 545978 max 545978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545978 Ave neighs/atom = 136.494 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.844866037487, Press = 6.42596688898601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13200.646 -13200.646 -13369.613 -13369.613 326.87733 326.87733 64678.8 64678.8 35.623981 35.623981 12000 -13196.088 -13196.088 -13368.813 -13368.813 334.14756 334.14756 64668.79 64668.79 269.04202 269.04202 Loop time of 40.3154 on 1 procs for 1000 steps with 4000 atoms Performance: 2.143 ns/day, 11.199 hours/ns, 24.804 timesteps/s 25.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.331 | 39.331 | 39.331 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20422 | 0.20422 | 0.20422 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.75999 | 0.75999 | 0.75999 | 0.0 | 1.89 Other | | 0.02018 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6713 ave 6713 max 6713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545940 ave 545940 max 545940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545940 Ave neighs/atom = 136.485 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.013597174699, Press = 4.58915849443518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13196.088 -13196.088 -13368.813 -13368.813 334.14756 334.14756 64668.79 64668.79 269.04202 269.04202 13000 -13199.764 -13199.764 -13369.842 -13369.842 329.02708 329.02708 64651.532 64651.532 348.58303 348.58303 Loop time of 40.1414 on 1 procs for 1000 steps with 4000 atoms Performance: 2.152 ns/day, 11.150 hours/ns, 24.912 timesteps/s 25.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.227 | 39.227 | 39.227 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10393 | 0.10393 | 0.10393 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.71984 | 0.71984 | 0.71984 | 0.0 | 1.79 Other | | 0.09038 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6757 ave 6757 max 6757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546028 ave 546028 max 546028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546028 Ave neighs/atom = 136.507 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143080852062, Press = 3.2698095969944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13199.764 -13199.764 -13369.842 -13369.842 329.02708 329.02708 64651.532 64651.532 348.58303 348.58303 14000 -13200.191 -13200.191 -13374.994 -13374.994 338.1694 338.1694 64604.448 64604.448 671.67095 671.67095 Loop time of 41.2754 on 1 procs for 1000 steps with 4000 atoms Performance: 2.093 ns/day, 11.465 hours/ns, 24.227 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.485 | 40.485 | 40.485 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11402 | 0.11402 | 0.11402 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.58789 | 0.58789 | 0.58789 | 0.0 | 1.42 Other | | 0.08871 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6696 ave 6696 max 6696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546040 ave 546040 max 546040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546040 Ave neighs/atom = 136.51 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.35507284184, Press = 1.06602432056329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13200.191 -13200.191 -13374.994 -13374.994 338.1694 338.1694 64604.448 64604.448 671.67095 671.67095 15000 -13198.13 -13198.13 -13368.23 -13368.23 329.07049 329.07049 64684.923 64684.923 28.151073 28.151073 Loop time of 40.1821 on 1 procs for 1000 steps with 4000 atoms Performance: 2.150 ns/day, 11.162 hours/ns, 24.887 timesteps/s 26.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.107 | 39.107 | 39.107 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16477 | 0.16477 | 0.16477 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.74217 | 0.74217 | 0.74217 | 0.0 | 1.85 Other | | 0.168 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6811 ave 6811 max 6811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546130 ave 546130 max 546130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546130 Ave neighs/atom = 136.532 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.282032303879, Press = -2.36729760846758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13198.13 -13198.13 -13368.23 -13368.23 329.07049 329.07049 64684.923 64684.923 28.151073 28.151073 16000 -13200.739 -13200.739 -13372.656 -13372.656 332.58594 332.58594 64765.94 64765.94 -1371.7303 -1371.7303 Loop time of 40.4896 on 1 procs for 1000 steps with 4000 atoms Performance: 2.134 ns/day, 11.247 hours/ns, 24.698 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.643 | 39.643 | 39.643 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073274 | 0.073274 | 0.073274 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.75297 | 0.75297 | 0.75297 | 0.0 | 1.86 Other | | 0.0202 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6695 ave 6695 max 6695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545896 ave 545896 max 545896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545896 Ave neighs/atom = 136.474 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.159033055885, Press = 0.42053910450869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13200.739 -13200.739 -13372.656 -13372.656 332.58594 332.58594 64765.94 64765.94 -1371.7303 -1371.7303 17000 -13198.668 -13198.668 -13371.093 -13371.093 333.56719 333.56719 64736.517 64736.517 -822.5876 -822.5876 Loop time of 42.6896 on 1 procs for 1000 steps with 4000 atoms Performance: 2.024 ns/day, 11.858 hours/ns, 23.425 timesteps/s 26.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.667 | 41.667 | 41.667 | 0.0 | 97.60 Neigh | 0.07737 | 0.07737 | 0.07737 | 0.0 | 0.18 Comm | 0.26869 | 0.26869 | 0.26869 | 0.0 | 0.63 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.57649 | 0.57649 | 0.57649 | 0.0 | 1.35 Other | | 0.1004 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6841 ave 6841 max 6841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546344 ave 546344 max 546344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546344 Ave neighs/atom = 136.586 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.145106698287, Press = 3.56402975086981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13198.668 -13198.668 -13371.093 -13371.093 333.56719 333.56719 64736.517 64736.517 -822.5876 -822.5876 18000 -13199.71 -13199.71 -13371.557 -13371.557 332.44865 332.44865 64674.385 64674.385 -33.749298 -33.749298 Loop time of 34.0882 on 1 procs for 1000 steps with 4000 atoms Performance: 2.535 ns/day, 9.469 hours/ns, 29.336 timesteps/s 30.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.46 | 33.46 | 33.46 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15075 | 0.15075 | 0.15075 | 0.0 | 0.44 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40743 | 0.40743 | 0.40743 | 0.0 | 1.20 Other | | 0.07026 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6733 ave 6733 max 6733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545922 ave 545922 max 545922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545922 Ave neighs/atom = 136.481 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.251590929614, Press = 2.63950018368079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13199.71 -13199.71 -13371.557 -13371.557 332.44865 332.44865 64674.385 64674.385 -33.749298 -33.749298 19000 -13202.431 -13202.431 -13372.962 -13372.962 329.90459 329.90459 64629.471 64629.471 433.75327 433.75327 Loop time of 31.6427 on 1 procs for 1000 steps with 4000 atoms Performance: 2.730 ns/day, 8.790 hours/ns, 31.603 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.101 | 31.101 | 31.101 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084124 | 0.084124 | 0.084124 | 0.0 | 0.27 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.37684 | 0.37684 | 0.37684 | 0.0 | 1.19 Other | | 0.0804 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6832 ave 6832 max 6832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546050 ave 546050 max 546050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546050 Ave neighs/atom = 136.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.311403678223, Press = 2.21112177940976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13202.431 -13202.431 -13372.962 -13372.962 329.90459 329.90459 64629.471 64629.471 433.75327 433.75327 20000 -13198.021 -13198.021 -13371.774 -13371.774 336.1379 336.1379 64639.757 64639.757 436.24425 436.24425 Loop time of 30.8868 on 1 procs for 1000 steps with 4000 atoms Performance: 2.797 ns/day, 8.580 hours/ns, 32.376 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.236 | 30.236 | 30.236 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.164 | 0.164 | 0.164 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44649 | 0.44649 | 0.44649 | 0.0 | 1.45 Other | | 0.04046 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6737 ave 6737 max 6737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546152 ave 546152 max 546152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546152 Ave neighs/atom = 136.538 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.286636862809, Press = 1.66952095186594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13198.021 -13198.021 -13371.774 -13371.774 336.1379 336.1379 64639.757 64639.757 436.24425 436.24425 21000 -13199.313 -13199.313 -13372.821 -13372.821 335.6647 335.6647 64582.037 64582.037 1123.5497 1123.5497 Loop time of 28.3616 on 1 procs for 1000 steps with 4000 atoms Performance: 3.046 ns/day, 7.878 hours/ns, 35.259 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.755 | 27.755 | 27.755 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096636 | 0.096636 | 0.096636 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43968 | 0.43968 | 0.43968 | 0.0 | 1.55 Other | | 0.07034 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6802 ave 6802 max 6802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546144 ave 546144 max 546144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546144 Ave neighs/atom = 136.536 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.139928162631, Press = 0.998562972429852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13199.313 -13199.313 -13372.821 -13372.821 335.6647 335.6647 64582.037 64582.037 1123.5497 1123.5497 22000 -13199.608 -13199.608 -13369.744 -13369.744 329.13895 329.13895 64623.67 64623.67 757.8482 757.8482 Loop time of 27.9922 on 1 procs for 1000 steps with 4000 atoms Performance: 3.087 ns/day, 7.776 hours/ns, 35.724 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.302 | 27.302 | 27.302 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083705 | 0.083705 | 0.083705 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50635 | 0.50635 | 0.50635 | 0.0 | 1.81 Other | | 0.1003 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6786 ave 6786 max 6786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546260 ave 546260 max 546260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546260 Ave neighs/atom = 136.565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.08072339019, Press = -3.45979980663361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13199.608 -13199.608 -13369.744 -13369.744 329.13895 329.13895 64623.67 64623.67 757.8482 757.8482 23000 -13204.425 -13204.425 -13372.537 -13372.537 325.22428 325.22428 64695.856 64695.856 -527.36942 -527.36942 Loop time of 27.7661 on 1 procs for 1000 steps with 4000 atoms Performance: 3.112 ns/day, 7.713 hours/ns, 36.015 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.192 | 27.192 | 27.192 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12543 | 0.12543 | 0.12543 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40801 | 0.40801 | 0.40801 | 0.0 | 1.47 Other | | 0.04052 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6848 ave 6848 max 6848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546168 ave 546168 max 546168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546168 Ave neighs/atom = 136.542 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.97313054625, Press = 0.260472672945078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13204.425 -13204.425 -13372.537 -13372.537 325.22428 325.22428 64695.856 64695.856 -527.36942 -527.36942 24000 -13198.21 -13198.21 -13372.913 -13372.913 337.97555 337.97555 64719.412 64719.412 -798.47484 -798.47484 Loop time of 25.6057 on 1 procs for 1000 steps with 4000 atoms Performance: 3.374 ns/day, 7.113 hours/ns, 39.054 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.032 | 25.032 | 25.032 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082798 | 0.082798 | 0.082798 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41095 | 0.41095 | 0.41095 | 0.0 | 1.60 Other | | 0.07998 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6621 ave 6621 max 6621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545910 ave 545910 max 545910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545910 Ave neighs/atom = 136.477 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.936820320878, Press = 1.34480936721418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13198.21 -13198.21 -13372.913 -13372.913 337.97555 337.97555 64719.412 64719.412 -798.47484 -798.47484 25000 -13200.79 -13200.79 -13370.507 -13370.507 328.32971 328.32971 64669.979 64669.979 79.732142 79.732142 Loop time of 25.8684 on 1 procs for 1000 steps with 4000 atoms Performance: 3.340 ns/day, 7.186 hours/ns, 38.657 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.399 | 25.399 | 25.399 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064106 | 0.064106 | 0.064106 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34539 | 0.34539 | 0.34539 | 0.0 | 1.34 Other | | 0.06031 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6839 ave 6839 max 6839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545916 ave 545916 max 545916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545916 Ave neighs/atom = 136.479 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.833149886176, Press = 2.15149060403731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13200.79 -13200.79 -13370.507 -13370.507 328.32971 328.32971 64669.979 64669.979 79.732142 79.732142 26000 -13200.189 -13200.189 -13373.778 -13373.778 335.8186 335.8186 64613.247 64613.247 671.51249 671.51249 Loop time of 29.2273 on 1 procs for 1000 steps with 4000 atoms Performance: 2.956 ns/day, 8.119 hours/ns, 34.215 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.786 | 28.786 | 28.786 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10296 | 0.10296 | 0.10296 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29784 | 0.29784 | 0.29784 | 0.0 | 1.02 Other | | 0.04015 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6605 ave 6605 max 6605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546038 ave 546038 max 546038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546038 Ave neighs/atom = 136.51 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.817785738892, Press = 1.45186675647668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13200.189 -13200.189 -13373.778 -13373.778 335.8186 335.8186 64613.247 64613.247 671.51249 671.51249 27000 -13194.476 -13194.476 -13369.509 -13369.509 338.61296 338.61296 64624.352 64624.352 857.58884 857.58884 Loop time of 27.4005 on 1 procs for 1000 steps with 4000 atoms Performance: 3.153 ns/day, 7.611 hours/ns, 36.496 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.88 | 26.88 | 26.88 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084437 | 0.084437 | 0.084437 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37603 | 0.37603 | 0.37603 | 0.0 | 1.37 Other | | 0.06029 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6874 ave 6874 max 6874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546138 ave 546138 max 546138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546138 Ave neighs/atom = 136.535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.822613517858, Press = 0.017313180807034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13194.476 -13194.476 -13369.509 -13369.509 338.61296 338.61296 64624.352 64624.352 857.58884 857.58884 28000 -13199.226 -13199.226 -13373.717 -13373.717 337.56584 337.56584 64698.237 64698.237 -557.78399 -557.78399 Loop time of 27.0191 on 1 procs for 1000 steps with 4000 atoms Performance: 3.198 ns/day, 7.505 hours/ns, 37.011 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.452 | 26.452 | 26.452 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082776 | 0.082776 | 0.082776 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40437 | 0.40437 | 0.40437 | 0.0 | 1.50 Other | | 0.08022 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6655 ave 6655 max 6655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546212 ave 546212 max 546212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546212 Ave neighs/atom = 136.553 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.928345805972, Press = -1.42790846766806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13199.226 -13199.226 -13373.717 -13373.717 337.56584 337.56584 64698.237 64698.237 -557.78399 -557.78399 29000 -13203.641 -13203.641 -13375.321 -13375.321 332.12555 332.12555 64756.6 64756.6 -1507.4286 -1507.4286 Loop time of 27.8217 on 1 procs for 1000 steps with 4000 atoms Performance: 3.105 ns/day, 7.728 hours/ns, 35.943 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.296 | 27.296 | 27.296 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17062 | 0.17062 | 0.17062 | 0.0 | 0.61 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2751 | 0.2751 | 0.2751 | 0.0 | 0.99 Other | | 0.08017 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6826 ave 6826 max 6826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545900 ave 545900 max 545900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545900 Ave neighs/atom = 136.475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.943861252682, Press = 0.365090454379313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13203.641 -13203.641 -13375.321 -13375.321 332.12555 332.12555 64756.6 64756.6 -1507.4286 -1507.4286 30000 -13197.032 -13197.032 -13370.987 -13370.987 336.5269 336.5269 64693.059 64693.059 -223.7159 -223.7159 Loop time of 26.6165 on 1 procs for 1000 steps with 4000 atoms Performance: 3.246 ns/day, 7.393 hours/ns, 37.571 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.066 | 26.066 | 26.066 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12396 | 0.12396 | 0.12396 | 0.0 | 0.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40606 | 0.40606 | 0.40606 | 0.0 | 1.53 Other | | 0.02011 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6721 ave 6721 max 6721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545828 ave 545828 max 545828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545828 Ave neighs/atom = 136.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.891050641888, Press = 1.4141096862613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13197.032 -13197.032 -13370.987 -13370.987 336.5269 336.5269 64693.059 64693.059 -223.7159 -223.7159 31000 -13199.019 -13199.019 -13373.715 -13373.715 337.96203 337.96203 64670.5 64670.5 -143.18278 -143.18278 Loop time of 25.8651 on 1 procs for 1000 steps with 4000 atoms Performance: 3.340 ns/day, 7.185 hours/ns, 38.662 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.195 | 25.195 | 25.195 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1238 | 0.1238 | 0.1238 | 0.0 | 0.48 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44559 | 0.44559 | 0.44559 | 0.0 | 1.72 Other | | 0.1003 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6779 ave 6779 max 6779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545924 ave 545924 max 545924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545924 Ave neighs/atom = 136.481 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.84453554852, Press = 0.923050172436306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13199.019 -13199.019 -13373.715 -13373.715 337.96203 337.96203 64670.5 64670.5 -143.18278 -143.18278 32000 -13192.591 -13192.591 -13369.891 -13369.891 342.9996 342.9996 64704.59 64704.59 -227.9286 -227.9286 Loop time of 26.4277 on 1 procs for 1000 steps with 4000 atoms Performance: 3.269 ns/day, 7.341 hours/ns, 37.839 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.929 | 25.929 | 25.929 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043391 | 0.043391 | 0.043391 | 0.0 | 0.16 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.43532 | 0.43532 | 0.43532 | 0.0 | 1.65 Other | | 0.02012 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6698 ave 6698 max 6698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546140 ave 546140 max 546140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546140 Ave neighs/atom = 136.535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.920598288241, Press = 0.00838890194389718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13192.591 -13192.591 -13369.891 -13369.891 342.9996 342.9996 64704.59 64704.59 -227.9286 -227.9286 33000 -13197.521 -13197.521 -13372.738 -13372.738 338.96972 338.96972 64691.059 64691.059 -288.55628 -288.55628 Loop time of 24.9292 on 1 procs for 1000 steps with 4000 atoms Performance: 3.466 ns/day, 6.925 hours/ns, 40.114 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.316 | 24.316 | 24.316 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12401 | 0.12401 | 0.12401 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43851 | 0.43851 | 0.43851 | 0.0 | 1.76 Other | | 0.05027 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6770 ave 6770 max 6770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545970 ave 545970 max 545970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545970 Ave neighs/atom = 136.493 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.933217101248, Press = 0.507703257554587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13197.521 -13197.521 -13372.738 -13372.738 338.96972 338.96972 64691.059 64691.059 -288.55628 -288.55628 34000 -13205.116 -13205.116 -13374.067 -13374.067 326.84579 326.84579 64668.581 64668.581 -262.99443 -262.99443 Loop time of 24.8715 on 1 procs for 1000 steps with 4000 atoms Performance: 3.474 ns/day, 6.909 hours/ns, 40.207 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.444 | 24.444 | 24.444 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10339 | 0.10339 | 0.10339 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28413 | 0.28413 | 0.28413 | 0.0 | 1.14 Other | | 0.03995 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6697 ave 6697 max 6697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545846 ave 545846 max 545846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545846 Ave neighs/atom = 136.462 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.902147324315, Press = 0.68293437061351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13205.116 -13205.116 -13374.067 -13374.067 326.84579 326.84579 64668.581 64668.581 -262.99443 -262.99443 35000 -13198.874 -13198.874 -13370.562 -13370.562 332.1428 332.1428 64654.283 64654.283 287.02025 287.02025 Loop time of 23.8613 on 1 procs for 1000 steps with 4000 atoms Performance: 3.621 ns/day, 6.628 hours/ns, 41.909 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.161 | 23.161 | 23.161 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10392 | 0.10392 | 0.10392 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49617 | 0.49617 | 0.49617 | 0.0 | 2.08 Other | | 0.1003 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6826 ave 6826 max 6826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545966 ave 545966 max 545966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545966 Ave neighs/atom = 136.492 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.856984295738, Press = 1.66985366180592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13198.874 -13198.874 -13370.562 -13370.562 332.1428 332.1428 64654.283 64654.283 287.02025 287.02025 36000 -13199.292 -13199.292 -13372.072 -13372.072 334.2535 334.2535 64582.332 64582.332 1209.8255 1209.8255 Loop time of 24.092 on 1 procs for 1000 steps with 4000 atoms Performance: 3.586 ns/day, 6.692 hours/ns, 41.507 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.581 | 23.581 | 23.581 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12504 | 0.12504 | 0.12504 | 0.0 | 0.52 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36546 | 0.36546 | 0.36546 | 0.0 | 1.52 Other | | 0.02031 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6704 ave 6704 max 6704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546086 ave 546086 max 546086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546086 Ave neighs/atom = 136.522 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.879079699977, Press = 0.616343049833484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13199.292 -13199.292 -13372.072 -13372.072 334.2535 334.2535 64582.332 64582.332 1209.8255 1209.8255 37000 -13198.763 -13198.763 -13373.582 -13373.582 338.1995 338.1995 64608.105 64608.105 773.99381 773.99381 Loop time of 23.7279 on 1 procs for 1000 steps with 4000 atoms Performance: 3.641 ns/day, 6.591 hours/ns, 42.145 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.107 | 23.107 | 23.107 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084538 | 0.084538 | 0.084538 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47598 | 0.47598 | 0.47598 | 0.0 | 2.01 Other | | 0.06054 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6805 ave 6805 max 6805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546278 ave 546278 max 546278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546278 Ave neighs/atom = 136.57 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.881036392643, Press = -0.468128308383868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13198.763 -13198.763 -13373.582 -13373.582 338.1995 338.1995 64608.105 64608.105 773.99381 773.99381 38000 -13203.826 -13203.826 -13373.774 -13373.774 328.7759 328.7759 64671.498 64671.498 -254.59448 -254.59448 Loop time of 24.2019 on 1 procs for 1000 steps with 4000 atoms Performance: 3.570 ns/day, 6.723 hours/ns, 41.319 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.673 | 23.673 | 23.673 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12421 | 0.12421 | 0.12421 | 0.0 | 0.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.36395 | 0.36395 | 0.36395 | 0.0 | 1.50 Other | | 0.04022 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6787 ave 6787 max 6787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546304 ave 546304 max 546304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546304 Ave neighs/atom = 136.576 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.866092012151, Press = -0.494324854267188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13203.826 -13203.826 -13373.774 -13373.774 328.7759 328.7759 64671.498 64671.498 -254.59448 -254.59448 39000 -13198.871 -13198.871 -13371.589 -13371.589 334.13478 334.13478 64695.722 64695.722 -336.77187 -336.77187 Loop time of 21.5283 on 1 procs for 1000 steps with 4000 atoms Performance: 4.013 ns/day, 5.980 hours/ns, 46.451 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.068 | 21.068 | 21.068 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1039 | 0.1039 | 0.1039 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3159 | 0.3159 | 0.3159 | 0.0 | 1.47 Other | | 0.04031 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6845 ave 6845 max 6845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546014 ave 546014 max 546014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546014 Ave neighs/atom = 136.504 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.834165095931, Press = 0.674176990235209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13198.871 -13198.871 -13371.589 -13371.589 334.13478 334.13478 64695.722 64695.722 -336.77187 -336.77187 40000 -13193.222 -13193.222 -13366.967 -13366.967 336.12222 336.12222 64696.699 64696.699 76.05205 76.05205 Loop time of 21.9661 on 1 procs for 1000 steps with 4000 atoms Performance: 3.933 ns/day, 6.102 hours/ns, 45.525 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.312 | 21.312 | 21.312 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16566 | 0.16566 | 0.16566 | 0.0 | 0.75 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44882 | 0.44882 | 0.44882 | 0.0 | 2.04 Other | | 0.04012 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6694 ave 6694 max 6694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545986 ave 545986 max 545986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545986 Ave neighs/atom = 136.496 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.897556895879, Press = 0.698151833560853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13193.222 -13193.222 -13366.967 -13366.967 336.12222 336.12222 64696.699 64696.699 76.05205 76.05205 41000 -13199.294 -13199.294 -13370.153 -13370.153 330.53884 330.53884 64641.602 64641.602 511.29526 511.29526 Loop time of 23.713 on 1 procs for 1000 steps with 4000 atoms Performance: 3.644 ns/day, 6.587 hours/ns, 42.171 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.22 | 23.22 | 23.22 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043567 | 0.043567 | 0.043567 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35883 | 0.35883 | 0.35883 | 0.0 | 1.51 Other | | 0.09033 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6723 ave 6723 max 6723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545964 ave 545964 max 545964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545964 Ave neighs/atom = 136.491 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.931640452553, Press = 0.785079189234947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13199.294 -13199.294 -13370.153 -13370.153 330.53884 330.53884 64641.602 64641.602 511.29526 511.29526 42000 -13198.051 -13198.051 -13372.995 -13372.995 338.44072 338.44072 64584.857 64584.857 1131.9021 1131.9021 Loop time of 22.0058 on 1 procs for 1000 steps with 4000 atoms Performance: 3.926 ns/day, 6.113 hours/ns, 45.442 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.507 | 21.507 | 21.507 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12323 | 0.12323 | 0.12323 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35536 | 0.35536 | 0.35536 | 0.0 | 1.61 Other | | 0.01987 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726 ave 6726 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546102 ave 546102 max 546102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546102 Ave neighs/atom = 136.525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 64671.708008749 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0