# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.0398999601602563*${_u_distance} variable latticeconst_converted equal 3.0398999601602563*1 lattice bcc ${latticeconst_converted} lattice bcc 3.03989996016026 Lattice spacing in x,y,z = 3.0399 3.0399 3.0399 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (30.399 30.399 30.399) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000292063 secs variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 # specify which KIM Model to use pair_style kim EAM_MagneticCubic_DerletNguyenDudarev_2007_V__MO_683890323730_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * V mass 1 ${mass_converted} mass 1 50.9415 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 28091.6905067229 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 28091.6905067229/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 28091.6905067229/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 28091.6905067229/(1*1*${_u_distance}) variable V0_metal equal 28091.6905067229/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 28091.6905067229*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 28091.6905067229 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10544.253 -10544.253 -10620 -10620 293.15 293.15 28091.691 28091.691 2880.118 2880.118 1000 -10478.546 -10478.546 -10554.644 -10554.644 294.50579 294.50579 28131.197 28131.197 2185.3522 2185.3522 Loop time of 8.93014 on 1 procs for 1000 steps with 2000 atoms Performance: 9.675 ns/day, 2.481 hours/ns, 111.980 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6513 | 8.6513 | 8.6513 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10487 | 0.10487 | 0.10487 | 0.0 | 1.17 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10292 | 0.10292 | 0.10292 | 0.0 | 1.15 Other | | 0.07107 | | | 0.80 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10478.546 -10478.546 -10554.644 -10554.644 294.50579 294.50579 28131.197 28131.197 2185.3522 2185.3522 2000 -10471.531 -10471.531 -10549.478 -10549.478 301.66476 301.66476 28187.369 28187.369 -2390.6717 -2390.6717 Loop time of 9.211 on 1 procs for 1000 steps with 2000 atoms Performance: 9.380 ns/day, 2.559 hours/ns, 108.566 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7886 | 8.7886 | 8.7886 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042557 | 0.042557 | 0.042557 | 0.0 | 0.46 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.32895 | 0.32895 | 0.32895 | 0.0 | 3.57 Other | | 0.0508 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123082 ave 123082 max 123082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123082 Ave neighs/atom = 61.541 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10471.531 -10471.531 -10549.478 -10549.478 301.66476 301.66476 28187.369 28187.369 -2390.6717 -2390.6717 3000 -10477.856 -10477.856 -10551.081 -10551.081 283.38727 283.38727 28172.592 28172.592 -1203.0286 -1203.0286 Loop time of 8.75196 on 1 procs for 1000 steps with 2000 atoms Performance: 9.872 ns/day, 2.431 hours/ns, 114.260 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4348 | 8.4348 | 8.4348 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022152 | 0.022152 | 0.022152 | 0.0 | 0.25 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.26423 | 0.26423 | 0.26423 | 0.0 | 3.02 Other | | 0.03071 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3588 ave 3588 max 3588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122656 ave 122656 max 122656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122656 Ave neighs/atom = 61.328 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10477.856 -10477.856 -10551.081 -10551.081 283.38727 283.38727 28172.592 28172.592 -1203.0286 -1203.0286 4000 -10473.158 -10473.158 -10550.796 -10550.796 300.46878 300.46878 28191.131 28191.131 -2352.9531 -2352.9531 Loop time of 8.25908 on 1 procs for 1000 steps with 2000 atoms Performance: 10.461 ns/day, 2.294 hours/ns, 121.079 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8963 | 7.8963 | 7.8963 | 0.0 | 95.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062103 | 0.062103 | 0.062103 | 0.0 | 0.75 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25076 | 0.25076 | 0.25076 | 0.0 | 3.04 Other | | 0.04986 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3608 ave 3608 max 3608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122782 ave 122782 max 122782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122782 Ave neighs/atom = 61.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10473.158 -10473.158 -10550.796 -10550.796 300.46878 300.46878 28191.131 28191.131 -2352.9531 -2352.9531 5000 -10474.431 -10474.431 -10549.811 -10549.811 291.72933 291.72933 28179.22 28179.22 -2106.2508 -2106.2508 Loop time of 9.1132 on 1 procs for 1000 steps with 2000 atoms Performance: 9.481 ns/day, 2.531 hours/ns, 109.731 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7035 | 8.7035 | 8.7035 | 0.0 | 95.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082425 | 0.082425 | 0.082425 | 0.0 | 0.90 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29656 | 0.29656 | 0.29656 | 0.0 | 3.25 Other | | 0.03073 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3595 ave 3595 max 3595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122680 ave 122680 max 122680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122680 Ave neighs/atom = 61.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.178128083406, Press = 647.188946175853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10474.431 -10474.431 -10549.811 -10549.811 291.72933 291.72933 28179.22 28179.22 -2106.2508 -2106.2508 6000 -10477.13 -10477.13 -10550.479 -10550.479 283.86799 283.86799 28157.599 28157.599 -63.765847 -63.765847 Loop time of 8.82177 on 1 procs for 1000 steps with 2000 atoms Performance: 9.794 ns/day, 2.450 hours/ns, 113.356 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6022 | 8.6022 | 8.6022 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022346 | 0.022346 | 0.022346 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16664 | 0.16664 | 0.16664 | 0.0 | 1.89 Other | | 0.03057 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3657 ave 3657 max 3657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122714 ave 122714 max 122714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122714 Ave neighs/atom = 61.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.488484244386, Press = 105.503238266682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10477.13 -10477.13 -10550.479 -10550.479 283.86799 283.86799 28157.599 28157.599 -63.765847 -63.765847 7000 -10472.353 -10472.353 -10548.479 -10548.479 294.61528 294.61528 28134.651 28134.651 1698.9836 1698.9836 Loop time of 8.77882 on 1 procs for 1000 steps with 2000 atoms Performance: 9.842 ns/day, 2.439 hours/ns, 113.911 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4385 | 8.4385 | 8.4385 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042127 | 0.042127 | 0.042127 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24741 | 0.24741 | 0.24741 | 0.0 | 2.82 Other | | 0.05074 | | | 0.58 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3585 ave 3585 max 3585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122842 ave 122842 max 122842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122842 Ave neighs/atom = 61.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.448823209079, Press = 45.5664037547047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10472.353 -10472.353 -10548.479 -10548.479 294.61528 294.61528 28134.651 28134.651 1698.9836 1698.9836 8000 -10476.262 -10476.262 -10552.541 -10552.541 295.20864 295.20864 28135.279 28135.279 2219.1748 2219.1748 Loop time of 8.96405 on 1 procs for 1000 steps with 2000 atoms Performance: 9.639 ns/day, 2.490 hours/ns, 111.557 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5833 | 8.5833 | 8.5833 | 0.0 | 95.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06284 | 0.06284 | 0.06284 | 0.0 | 0.70 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24699 | 0.24699 | 0.24699 | 0.0 | 2.76 Other | | 0.07092 | | | 0.79 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3629 ave 3629 max 3629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122936 ave 122936 max 122936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122936 Ave neighs/atom = 61.468 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.545250396998, Press = 23.5680226238471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10476.262 -10476.262 -10552.541 -10552.541 295.20864 295.20864 28135.279 28135.279 2219.1748 2219.1748 9000 -10474.297 -10474.297 -10552.201 -10552.201 301.49437 301.49437 28127.173 28127.173 3042.1147 3042.1147 Loop time of 8.34372 on 1 procs for 1000 steps with 2000 atoms Performance: 10.355 ns/day, 2.318 hours/ns, 119.851 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9435 | 7.9435 | 7.9435 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061846 | 0.061846 | 0.061846 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.30758 | 0.30758 | 0.30758 | 0.0 | 3.69 Other | | 0.03078 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3590 ave 3590 max 3590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122900 ave 122900 max 122900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122900 Ave neighs/atom = 61.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.327845162448, Press = 22.172651535465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10474.297 -10474.297 -10552.201 -10552.201 301.49437 301.49437 28127.173 28127.173 3042.1147 3042.1147 10000 -10480.739 -10480.739 -10554.863 -10554.863 286.8681 286.8681 28136.869 28136.869 1999.4279 1999.4279 Loop time of 9.74808 on 1 procs for 1000 steps with 2000 atoms Performance: 8.863 ns/day, 2.708 hours/ns, 102.584 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4381 | 9.4381 | 9.4381 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022769 | 0.022769 | 0.022769 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25644 | 0.25644 | 0.25644 | 0.0 | 2.63 Other | | 0.03078 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3650 ave 3650 max 3650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122956 ave 122956 max 122956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122956 Ave neighs/atom = 61.478 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.169924222123, Press = 17.9231072213635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10480.739 -10480.739 -10554.863 -10554.863 286.8681 286.8681 28136.869 28136.869 1999.4279 1999.4279 11000 -10474.751 -10474.751 -10551.656 -10551.656 297.629 297.629 28152.798 28152.798 331.72784 331.72784 Loop time of 9.68931 on 1 procs for 1000 steps with 2000 atoms Performance: 8.917 ns/day, 2.691 hours/ns, 103.207 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2181 | 9.2181 | 9.2181 | 0.0 | 95.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092652 | 0.092652 | 0.092652 | 0.0 | 0.96 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25773 | 0.25773 | 0.25773 | 0.0 | 2.66 Other | | 0.1208 | | | 1.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3628 ave 3628 max 3628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123020 ave 123020 max 123020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123020 Ave neighs/atom = 61.51 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.855647914905, Press = 12.4578964320402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10474.751 -10474.751 -10551.656 -10551.656 297.629 297.629 28152.798 28152.798 331.72784 331.72784 12000 -10474.914 -10474.914 -10552.374 -10552.374 299.77817 299.77817 28165.134 28165.134 -727.05259 -727.05259 Loop time of 9.62212 on 1 procs for 1000 steps with 2000 atoms Performance: 8.979 ns/day, 2.673 hours/ns, 103.927 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3101 | 9.3101 | 9.3101 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12243 | 0.12243 | 0.12243 | 0.0 | 1.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17878 | 0.17878 | 0.17878 | 0.0 | 1.86 Other | | 0.01082 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122788 ave 122788 max 122788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122788 Ave neighs/atom = 61.394 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.032038892835, Press = 5.08567752137527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10474.914 -10474.914 -10552.374 -10552.374 299.77817 299.77817 28165.134 28165.134 -727.05259 -727.05259 13000 -10469.136 -10469.136 -10548.191 -10548.191 305.95075 305.95075 28139.992 28139.992 1642.9041 1642.9041 Loop time of 9.65153 on 1 procs for 1000 steps with 2000 atoms Performance: 8.952 ns/day, 2.681 hours/ns, 103.611 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2211 | 9.2211 | 9.2211 | 0.0 | 95.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047804 | 0.047804 | 0.047804 | 0.0 | 0.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.31755 | 0.31755 | 0.31755 | 0.0 | 3.29 Other | | 0.06507 | | | 0.67 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3622 ave 3622 max 3622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122762 ave 122762 max 122762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122762 Ave neighs/atom = 61.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.244520299501, Press = 4.84308959348689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10469.136 -10469.136 -10548.191 -10548.191 305.95075 305.95075 28139.992 28139.992 1642.9041 1642.9041 14000 -10476.862 -10476.862 -10551.248 -10551.248 287.8821 287.8821 28153.747 28153.747 513.75118 513.75118 Loop time of 9.50148 on 1 procs for 1000 steps with 2000 atoms Performance: 9.093 ns/day, 2.639 hours/ns, 105.247 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2389 | 9.2389 | 9.2389 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02263 | 0.02263 | 0.02263 | 0.0 | 0.24 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18911 | 0.18911 | 0.18911 | 0.0 | 1.99 Other | | 0.05083 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3605 ave 3605 max 3605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122930 ave 122930 max 122930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122930 Ave neighs/atom = 61.465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.425103859992, Press = 4.51811864526531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10476.862 -10476.862 -10551.248 -10551.248 287.8821 287.8821 28153.747 28153.747 513.75118 513.75118 15000 -10474.353 -10474.353 -10549.119 -10549.119 289.34883 289.34883 28163.543 28163.543 -525.63238 -525.63238 Loop time of 9.39639 on 1 procs for 1000 steps with 2000 atoms Performance: 9.195 ns/day, 2.610 hours/ns, 106.424 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9946 | 8.9946 | 8.9946 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092671 | 0.092671 | 0.092671 | 0.0 | 0.99 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.21808 | 0.21808 | 0.21808 | 0.0 | 2.32 Other | | 0.09096 | | | 0.97 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3621 ave 3621 max 3621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122864 ave 122864 max 122864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122864 Ave neighs/atom = 61.432 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.358280401181, Press = -0.0646286575559148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10474.353 -10474.353 -10549.119 -10549.119 289.34883 289.34883 28163.543 28163.543 -525.63238 -525.63238 16000 -10478.832 -10478.832 -10551.297 -10551.297 280.44659 280.44659 28160.236 28160.236 -61.735707 -61.735707 Loop time of 9.45078 on 1 procs for 1000 steps with 2000 atoms Performance: 9.142 ns/day, 2.625 hours/ns, 105.811 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.948 | 8.948 | 8.948 | 0.0 | 94.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092985 | 0.092985 | 0.092985 | 0.0 | 0.98 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.37882 | 0.37882 | 0.37882 | 0.0 | 4.01 Other | | 0.03093 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3621 ave 3621 max 3621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122820 ave 122820 max 122820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122820 Ave neighs/atom = 61.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.087747663913, Press = 3.19151128213022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10478.832 -10478.832 -10551.297 -10551.297 280.44659 280.44659 28160.236 28160.236 -61.735707 -61.735707 17000 -10476.483 -10476.483 -10551.582 -10551.582 290.64002 290.64002 28165.959 28165.959 -433.95394 -433.95394 Loop time of 9.42689 on 1 procs for 1000 steps with 2000 atoms Performance: 9.165 ns/day, 2.619 hours/ns, 106.080 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1095 | 9.1095 | 9.1095 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042429 | 0.042429 | 0.042429 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24429 | 0.24429 | 0.24429 | 0.0 | 2.59 Other | | 0.03068 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3584 ave 3584 max 3584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122864 ave 122864 max 122864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122864 Ave neighs/atom = 61.432 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.043142964882, Press = 2.00730458194483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10476.483 -10476.483 -10551.582 -10551.582 290.64002 290.64002 28165.959 28165.959 -433.95394 -433.95394 18000 -10473.023 -10473.023 -10550.517 -10550.517 299.90991 299.90991 28158.133 28158.133 167.97631 167.97631 Loop time of 9.17967 on 1 procs for 1000 steps with 2000 atoms Performance: 9.412 ns/day, 2.550 hours/ns, 108.936 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8601 | 8.8601 | 8.8601 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10275 | 0.10275 | 0.10275 | 0.0 | 1.12 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18605 | 0.18605 | 0.18605 | 0.0 | 2.03 Other | | 0.03069 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122850 ave 122850 max 122850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122850 Ave neighs/atom = 61.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.169295295, Press = 3.80693803272307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10473.023 -10473.023 -10550.517 -10550.517 299.90991 299.90991 28158.133 28158.133 167.97631 167.97631 19000 -10473.686 -10473.686 -10549.997 -10549.997 295.33093 295.33093 28156.96 28156.96 -124.76546 -124.76546 Loop time of 9.20416 on 1 procs for 1000 steps with 2000 atoms Performance: 9.387 ns/day, 2.557 hours/ns, 108.647 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7018 | 8.7018 | 8.7018 | 0.0 | 94.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08269 | 0.08269 | 0.08269 | 0.0 | 0.90 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.32863 | 0.32863 | 0.32863 | 0.0 | 3.57 Other | | 0.09099 | | | 0.99 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3614 ave 3614 max 3614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122828 ave 122828 max 122828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122828 Ave neighs/atom = 61.414 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.214970285546, Press = 3.33820481374637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10473.686 -10473.686 -10549.997 -10549.997 295.33093 295.33093 28156.96 28156.96 -124.76546 -124.76546 20000 -10477.168 -10477.168 -10551.146 -10551.146 286.30419 286.30419 28124.974 28124.974 2426.3342 2426.3342 Loop time of 9.19275 on 1 procs for 1000 steps with 2000 atoms Performance: 9.399 ns/day, 2.554 hours/ns, 108.781 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7487 | 8.7487 | 8.7487 | 0.0 | 95.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06264 | 0.06264 | 0.06264 | 0.0 | 0.68 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.33047 | 0.33047 | 0.33047 | 0.0 | 3.59 Other | | 0.05095 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122734 ave 122734 max 122734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122734 Ave neighs/atom = 61.367 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.379045595785, Press = 1.53732190718574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10477.168 -10477.168 -10551.146 -10551.146 286.30419 286.30419 28124.974 28124.974 2426.3342 2426.3342 21000 -10474.341 -10474.341 -10551.083 -10551.083 297.00193 297.00193 28126.659 28126.659 2942.9624 2942.9624 Loop time of 9.18348 on 1 procs for 1000 steps with 2000 atoms Performance: 9.408 ns/day, 2.551 hours/ns, 108.891 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.77 | 8.77 | 8.77 | 0.0 | 95.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082689 | 0.082689 | 0.082689 | 0.0 | 0.90 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.31992 | 0.31992 | 0.31992 | 0.0 | 3.48 Other | | 0.01085 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3591 ave 3591 max 3591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122970 ave 122970 max 122970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122970 Ave neighs/atom = 61.485 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.386125903153, Press = -0.775163127747474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10474.341 -10474.341 -10551.083 -10551.083 297.00193 297.00193 28126.659 28126.659 2942.9624 2942.9624 22000 -10476.976 -10476.976 -10553.009 -10553.009 294.25625 294.25625 28145.371 28145.371 1092.6853 1092.6853 Loop time of 9.18684 on 1 procs for 1000 steps with 2000 atoms Performance: 9.405 ns/day, 2.552 hours/ns, 108.851 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.965 | 8.965 | 8.965 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02264 | 0.02264 | 0.02264 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1685 | 0.1685 | 0.1685 | 0.0 | 1.83 Other | | 0.03066 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122842 ave 122842 max 122842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122842 Ave neighs/atom = 61.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.288877844841, Press = 0.485982865150308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10476.976 -10476.976 -10553.009 -10553.009 294.25625 294.25625 28145.371 28145.371 1092.6853 1092.6853 23000 -10476.079 -10476.079 -10550.359 -10550.359 287.47022 287.47022 28158.474 28158.474 20.506193 20.506193 Loop time of 9.12701 on 1 procs for 1000 steps with 2000 atoms Performance: 9.466 ns/day, 2.535 hours/ns, 109.565 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6853 | 8.6853 | 8.6853 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08232 | 0.08232 | 0.08232 | 0.0 | 0.90 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.30843 | 0.30843 | 0.30843 | 0.0 | 3.38 Other | | 0.05098 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3593 ave 3593 max 3593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122850 ave 122850 max 122850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122850 Ave neighs/atom = 61.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.347127762335, Press = 1.28830383902313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10476.079 -10476.079 -10550.359 -10550.359 287.47022 287.47022 28158.474 28158.474 20.506193 20.506193 24000 -10469.662 -10469.662 -10548.118 -10548.118 303.62936 303.62936 28157.684 28157.684 -406.94563 -406.94563 Loop time of 8.99629 on 1 procs for 1000 steps with 2000 atoms Performance: 9.604 ns/day, 2.499 hours/ns, 111.157 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5535 | 8.5535 | 8.5535 | 0.0 | 95.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042701 | 0.042701 | 0.042701 | 0.0 | 0.47 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.38929 | 0.38929 | 0.38929 | 0.0 | 4.33 Other | | 0.01075 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122822 ave 122822 max 122822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122822 Ave neighs/atom = 61.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.406163874156, Press = 1.12234496201359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10469.662 -10469.662 -10548.118 -10548.118 303.62936 303.62936 28157.684 28157.684 -406.94563 -406.94563 25000 -10476.885 -10476.885 -10551.319 -10551.319 288.06748 288.06748 28175.79 28175.79 -1273.4596 -1273.4596 Loop time of 9.28583 on 1 procs for 1000 steps with 2000 atoms Performance: 9.304 ns/day, 2.579 hours/ns, 107.691 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9081 | 8.9081 | 8.9081 | 0.0 | 95.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062877 | 0.062877 | 0.062877 | 0.0 | 0.68 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28392 | 0.28392 | 0.28392 | 0.0 | 3.06 Other | | 0.03088 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122864 ave 122864 max 122864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122864 Ave neighs/atom = 61.432 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.471942329745, Press = 2.17924741993571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10476.885 -10476.885 -10551.319 -10551.319 288.06748 288.06748 28175.79 28175.79 -1273.4596 -1273.4596 26000 -10473.243 -10473.243 -10549.472 -10549.472 295.01448 295.01448 28129.036 28129.036 2427.7725 2427.7725 Loop time of 9.21631 on 1 procs for 1000 steps with 2000 atoms Performance: 9.375 ns/day, 2.560 hours/ns, 108.503 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.874 | 8.874 | 8.874 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062526 | 0.062526 | 0.062526 | 0.0 | 0.68 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22906 | 0.22906 | 0.22906 | 0.0 | 2.49 Other | | 0.05072 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3614 ave 3614 max 3614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122692 ave 122692 max 122692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122692 Ave neighs/atom = 61.346 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.483188789572, Press = 1.74108381623094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10473.243 -10473.243 -10549.472 -10549.472 295.01448 295.01448 28129.036 28129.036 2427.7725 2427.7725 27000 -10478.056 -10478.056 -10552.745 -10552.745 289.0521 289.0521 28102.259 28102.259 5273.6555 5273.6555 Loop time of 9.06705 on 1 procs for 1000 steps with 2000 atoms Performance: 9.529 ns/day, 2.519 hours/ns, 110.289 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6856 | 8.6856 | 8.6856 | 0.0 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072542 | 0.072542 | 0.072542 | 0.0 | 0.80 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23797 | 0.23797 | 0.23797 | 0.0 | 2.62 Other | | 0.0709 | | | 0.78 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122918 ave 122918 max 122918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122918 Ave neighs/atom = 61.459 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.433016645107, Press = 3.33912251847482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10478.056 -10478.056 -10552.745 -10552.745 289.0521 289.0521 28102.259 28102.259 5273.6555 5273.6555 28000 -10474.314 -10474.314 -10549.314 -10549.314 290.25561 290.25561 28132.826 28132.826 1589.9818 1589.9818 Loop time of 9.07059 on 1 procs for 1000 steps with 2000 atoms Performance: 9.525 ns/day, 2.520 hours/ns, 110.246 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8097 | 8.8097 | 8.8097 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022243 | 0.022243 | 0.022243 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20804 | 0.20804 | 0.20804 | 0.0 | 2.29 Other | | 0.0306 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3691 ave 3691 max 3691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123114 ave 123114 max 123114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123114 Ave neighs/atom = 61.557 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.309570910663, Press = 1.40371926275341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10474.314 -10474.314 -10549.314 -10549.314 290.25561 290.25561 28132.826 28132.826 1589.9818 1589.9818 29000 -10478.169 -10478.169 -10551.385 -10551.385 283.35464 283.35464 28156.552 28156.552 159.18234 159.18234 Loop time of 8.90486 on 1 procs for 1000 steps with 2000 atoms Performance: 9.703 ns/day, 2.474 hours/ns, 112.298 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6226 | 8.6226 | 8.6226 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042588 | 0.042588 | 0.042588 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22893 | 0.22893 | 0.22893 | 0.0 | 2.57 Other | | 0.01073 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3629 ave 3629 max 3629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122998 ave 122998 max 122998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122998 Ave neighs/atom = 61.499 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.223913787387, Press = 0.680757449306408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10478.169 -10478.169 -10551.385 -10551.385 283.35464 283.35464 28156.552 28156.552 159.18234 159.18234 30000 -10475.66 -10475.66 -10551.262 -10551.262 292.58638 292.58638 28172.211 28172.211 -1167.5068 -1167.5068 Loop time of 8.84093 on 1 procs for 1000 steps with 2000 atoms Performance: 9.773 ns/day, 2.456 hours/ns, 113.110 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4483 | 8.4483 | 8.4483 | 0.0 | 95.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10264 | 0.10264 | 0.10264 | 0.0 | 1.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23911 | 0.23911 | 0.23911 | 0.0 | 2.70 Other | | 0.05087 | | | 0.58 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3607 ave 3607 max 3607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122878 ave 122878 max 122878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122878 Ave neighs/atom = 61.439 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.252779813907, Press = 0.453078794153375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10475.66 -10475.66 -10551.262 -10551.262 292.58638 292.58638 28172.211 28172.211 -1167.5068 -1167.5068 31000 -10473.345 -10473.345 -10550.586 -10550.586 298.92901 298.92901 28144.173 28144.173 1042.2033 1042.2033 Loop time of 8.49721 on 1 procs for 1000 steps with 2000 atoms Performance: 10.168 ns/day, 2.360 hours/ns, 117.686 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2159 | 8.2159 | 8.2159 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082277 | 0.082277 | 0.082277 | 0.0 | 0.97 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1682 | 0.1682 | 0.1682 | 0.0 | 1.98 Other | | 0.03077 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3601 ave 3601 max 3601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122762 ave 122762 max 122762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122762 Ave neighs/atom = 61.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.298014043598, Press = -0.785854802014835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10473.345 -10473.345 -10550.586 -10550.586 298.92901 298.92901 28144.173 28144.173 1042.2033 1042.2033 32000 -10475.024 -10475.024 -10550.777 -10550.777 293.17106 293.17106 28123.82 28123.82 2851.2696 2851.2696 Loop time of 8.74456 on 1 procs for 1000 steps with 2000 atoms Performance: 9.880 ns/day, 2.429 hours/ns, 114.357 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4524 | 8.4524 | 8.4524 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06232 | 0.06232 | 0.06232 | 0.0 | 0.71 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.199 | 0.199 | 0.199 | 0.0 | 2.28 Other | | 0.03078 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122932 ave 122932 max 122932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122932 Ave neighs/atom = 61.466 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.290691109959, Press = -2.47300676768688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10475.024 -10475.024 -10550.777 -10550.777 293.17106 293.17106 28123.82 28123.82 2851.2696 2851.2696 33000 -10475.315 -10475.315 -10550.384 -10550.384 290.52656 290.52656 28160.358 28160.358 -589.04468 -589.04468 Loop time of 8.95938 on 1 procs for 1000 steps with 2000 atoms Performance: 9.644 ns/day, 2.489 hours/ns, 111.615 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4759 | 8.4759 | 8.4759 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062402 | 0.062402 | 0.062402 | 0.0 | 0.70 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.41017 | 0.41017 | 0.41017 | 0.0 | 4.58 Other | | 0.01086 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3614 ave 3614 max 3614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122884 ave 122884 max 122884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122884 Ave neighs/atom = 61.442 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.391929413215, Press = -1.13161523468489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10475.315 -10475.315 -10550.384 -10550.384 290.52656 290.52656 28160.358 28160.358 -589.04468 -589.04468 34000 -10472.21 -10472.21 -10550.112 -10550.112 301.48668 301.48668 28156.864 28156.864 30.994923 30.994923 Loop time of 8.57403 on 1 procs for 1000 steps with 2000 atoms Performance: 10.077 ns/day, 2.382 hours/ns, 116.631 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3127 | 8.3127 | 8.3127 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062336 | 0.062336 | 0.062336 | 0.0 | 0.73 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16834 | 0.16834 | 0.16834 | 0.0 | 1.96 Other | | 0.03062 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3668 ave 3668 max 3668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122870 ave 122870 max 122870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122870 Ave neighs/atom = 61.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.417098018782, Press = -0.694668075003603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10472.21 -10472.21 -10550.112 -10550.112 301.48668 301.48668 28156.864 28156.864 30.994923 30.994923 35000 -10475.306 -10475.306 -10548.856 -10548.856 284.64472 284.64472 28182.791 28182.791 -2328.8554 -2328.8554 Loop time of 8.4655 on 1 procs for 1000 steps with 2000 atoms Performance: 10.206 ns/day, 2.352 hours/ns, 118.127 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0632 | 8.0632 | 8.0632 | 0.0 | 95.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062119 | 0.062119 | 0.062119 | 0.0 | 0.73 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.32937 | 0.32937 | 0.32937 | 0.0 | 3.89 Other | | 0.01079 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3554 ave 3554 max 3554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122736 ave 122736 max 122736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122736 Ave neighs/atom = 61.368 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.447665748451, Press = -0.359568626167687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10475.306 -10475.306 -10548.856 -10548.856 284.64472 284.64472 28182.791 28182.791 -2328.8554 -2328.8554 36000 -10474.23 -10474.23 -10550.421 -10550.421 294.86768 294.86768 28160.431 28160.431 -535.25064 -535.25064 Loop time of 7.95241 on 1 procs for 1000 steps with 2000 atoms Performance: 10.865 ns/day, 2.209 hours/ns, 125.748 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7113 | 7.7113 | 7.7113 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041635 | 0.041635 | 0.041635 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18894 | 0.18894 | 0.18894 | 0.0 | 2.38 Other | | 0.01054 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122752 ave 122752 max 122752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122752 Ave neighs/atom = 61.376 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.428755434446, Press = 2.30987058485977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10474.23 -10474.23 -10550.421 -10550.421 294.86768 294.86768 28160.431 28160.431 -535.25064 -535.25064 37000 -10476.507 -10476.507 -10551.068 -10551.068 288.55861 288.55861 28156.934 28156.934 -214.32473 -214.32473 Loop time of 8.19157 on 1 procs for 1000 steps with 2000 atoms Performance: 10.547 ns/day, 2.275 hours/ns, 122.077 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.789 | 7.789 | 7.789 | 0.0 | 95.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082486 | 0.082486 | 0.082486 | 0.0 | 1.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28934 | 0.28934 | 0.28934 | 0.0 | 3.53 Other | | 0.0307 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122766 ave 122766 max 122766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122766 Ave neighs/atom = 61.383 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.392483577045, Press = 0.439289717517952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10476.507 -10476.507 -10551.068 -10551.068 288.55861 288.55861 28156.934 28156.934 -214.32473 -214.32473 38000 -10472.275 -10472.275 -10548.242 -10548.242 293.99812 293.99812 28157.614 28157.614 207.31612 207.31612 Loop time of 8.07558 on 1 procs for 1000 steps with 2000 atoms Performance: 10.699 ns/day, 2.243 hours/ns, 123.830 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7629 | 7.7629 | 7.7629 | 0.0 | 96.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052146 | 0.052146 | 0.052146 | 0.0 | 0.65 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.24966 | 0.24966 | 0.24966 | 0.0 | 3.09 Other | | 0.01085 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3581 ave 3581 max 3581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122868 ave 122868 max 122868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122868 Ave neighs/atom = 61.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.41106982494, Press = 0.576040183052964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10472.275 -10472.275 -10548.242 -10548.242 293.99812 293.99812 28157.614 28157.614 207.31612 207.31612 39000 -10476.862 -10476.862 -10551.975 -10551.975 290.69293 290.69293 28169.283 28169.283 -896.41127 -896.41127 Loop time of 8.02094 on 1 procs for 1000 steps with 2000 atoms Performance: 10.772 ns/day, 2.228 hours/ns, 124.674 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6794 | 7.6794 | 7.6794 | 0.0 | 95.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062074 | 0.062074 | 0.062074 | 0.0 | 0.77 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26896 | 0.26896 | 0.26896 | 0.0 | 3.35 Other | | 0.01047 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122914 ave 122914 max 122914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122914 Ave neighs/atom = 61.457 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.410458822719, Press = 1.55546168847519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10476.862 -10476.862 -10551.975 -10551.975 290.69293 290.69293 28169.283 28169.283 -896.41127 -896.41127 40000 -10472.278 -10472.278 -10549.95 -10549.95 300.59799 300.59799 28164.655 28164.655 -635.67545 -635.67545 Loop time of 7.38353 on 1 procs for 1000 steps with 2000 atoms Performance: 11.702 ns/day, 2.051 hours/ns, 135.436 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.141 | 7.141 | 7.141 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062175 | 0.062175 | 0.062175 | 0.0 | 0.84 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16966 | 0.16966 | 0.16966 | 0.0 | 2.30 Other | | 0.01069 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122770 ave 122770 max 122770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122770 Ave neighs/atom = 61.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.403139245627, Press = 0.174674535092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10472.278 -10472.278 -10549.95 -10549.95 300.59799 300.59799 28164.655 28164.655 -635.67545 -635.67545 41000 -10475.263 -10475.263 -10551.534 -10551.534 295.17864 295.17864 28172.821 28172.821 -564.04991 -564.04991 Loop time of 7.69745 on 1 procs for 1000 steps with 2000 atoms Performance: 11.225 ns/day, 2.138 hours/ns, 129.913 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4757 | 7.4757 | 7.4757 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021581 | 0.021581 | 0.021581 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18953 | 0.18953 | 0.18953 | 0.0 | 2.46 Other | | 0.01058 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3589 ave 3589 max 3589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122732 ave 122732 max 122732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122732 Ave neighs/atom = 61.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.3756966516, Press = 1.38645516635947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10475.263 -10475.263 -10551.534 -10551.534 295.17864 295.17864 28172.821 28172.821 -564.04991 -564.04991 42000 -10474.755 -10474.755 -10551.343 -10551.343 296.4048 296.4048 28189.385 28189.385 -2605.4575 -2605.4575 Loop time of 7.63371 on 1 procs for 1000 steps with 2000 atoms Performance: 11.318 ns/day, 2.120 hours/ns, 130.998 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.453 | 7.453 | 7.453 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021753 | 0.021753 | 0.021753 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14813 | 0.14813 | 0.14813 | 0.0 | 1.94 Other | | 0.01075 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3589 ave 3589 max 3589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122736 ave 122736 max 122736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122736 Ave neighs/atom = 61.368 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.33009414471, Press = 1.91812635509167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10474.755 -10474.755 -10551.343 -10551.343 296.4048 296.4048 28189.385 28189.385 -2605.4575 -2605.4575 43000 -10472.354 -10472.354 -10550.756 -10550.756 303.42674 303.42674 28169.067 28169.067 -978.33405 -978.33405 Loop time of 7.9411 on 1 procs for 1000 steps with 2000 atoms Performance: 10.880 ns/day, 2.206 hours/ns, 125.927 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6495 | 7.6495 | 7.6495 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021893 | 0.021893 | 0.021893 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23893 | 0.23893 | 0.23893 | 0.0 | 3.01 Other | | 0.03075 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3555 ave 3555 max 3555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122592 ave 122592 max 122592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122592 Ave neighs/atom = 61.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.29274635042, Press = 1.62803747009204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10472.354 -10472.354 -10550.756 -10550.756 303.42674 303.42674 28169.067 28169.067 -978.33405 -978.33405 44000 -10476.518 -10476.518 -10551.717 -10551.717 291.02759 291.02759 28180.638 28180.638 -1940.9135 -1940.9135 Loop time of 8.29446 on 1 procs for 1000 steps with 2000 atoms Performance: 10.417 ns/day, 2.304 hours/ns, 120.562 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9908 | 7.9908 | 7.9908 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042307 | 0.042307 | 0.042307 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2506 | 0.2506 | 0.2506 | 0.0 | 3.02 Other | | 0.0107 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3629 ave 3629 max 3629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122824 ave 122824 max 122824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122824 Ave neighs/atom = 61.412 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.337035144186, Press = 0.398256687618911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10476.518 -10476.518 -10551.717 -10551.717 291.02759 291.02759 28180.638 28180.638 -1940.9135 -1940.9135 45000 -10471.8 -10471.8 -10549.316 -10549.316 299.99491 299.99491 28192.425 28192.425 -3020.4893 -3020.4893 Loop time of 7.18562 on 1 procs for 1000 steps with 2000 atoms Performance: 12.024 ns/day, 1.996 hours/ns, 139.167 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9632 | 6.9632 | 6.9632 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041983 | 0.041983 | 0.041983 | 0.0 | 0.58 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16985 | 0.16985 | 0.16985 | 0.0 | 2.36 Other | | 0.01058 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122774 ave 122774 max 122774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122774 Ave neighs/atom = 61.387 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.382296847695, Press = 0.5714586203929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10471.8 -10471.8 -10549.316 -10549.316 299.99491 299.99491 28192.425 28192.425 -3020.4893 -3020.4893 46000 -10475.114 -10475.114 -10551.388 -10551.388 295.18783 295.18783 28208.78 28208.78 -4206.6054 -4206.6054 Loop time of 7.1799 on 1 procs for 1000 steps with 2000 atoms Performance: 12.034 ns/day, 1.994 hours/ns, 139.278 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8592 | 6.8592 | 6.8592 | 0.0 | 95.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0416 | 0.0416 | 0.0416 | 0.0 | 0.58 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.24861 | 0.24861 | 0.24861 | 0.0 | 3.46 Other | | 0.03051 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3580 ave 3580 max 3580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122668 ave 122668 max 122668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122668 Ave neighs/atom = 61.334 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.409177746061, Press = 0.563793195727403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10475.114 -10475.114 -10551.388 -10551.388 295.18783 295.18783 28208.78 28208.78 -4206.6054 -4206.6054 47000 -10477.871 -10477.871 -10554.1 -10554.1 295.01382 295.01382 28174.394 28174.394 -1336.9112 -1336.9112 Loop time of 7.38602 on 1 procs for 1000 steps with 2000 atoms Performance: 11.698 ns/day, 2.052 hours/ns, 135.391 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1636 | 7.1636 | 7.1636 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021842 | 0.021842 | 0.021842 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19004 | 0.19004 | 0.19004 | 0.0 | 2.57 Other | | 0.01046 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3601 ave 3601 max 3601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122596 ave 122596 max 122596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122596 Ave neighs/atom = 61.298 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.398722704411, Press = 0.747695609713672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10477.871 -10477.871 -10554.1 -10554.1 295.01382 295.01382 28174.394 28174.394 -1336.9112 -1336.9112 48000 -10473.154 -10473.154 -10550.451 -10550.451 299.14824 299.14824 28165.652 28165.652 -502.99699 -502.99699 Loop time of 7.2954 on 1 procs for 1000 steps with 2000 atoms Performance: 11.843 ns/day, 2.026 hours/ns, 137.073 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0886 | 7.0886 | 7.0886 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021961 | 0.021961 | 0.021961 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15392 | 0.15392 | 0.15392 | 0.0 | 2.11 Other | | 0.03085 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122810 ave 122810 max 122810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122810 Ave neighs/atom = 61.405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.351197967407, Press = 0.573877535383908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10473.154 -10473.154 -10550.451 -10550.451 299.14824 299.14824 28165.652 28165.652 -502.99699 -502.99699 49000 -10479.856 -10479.856 -10553.09 -10553.09 283.42625 283.42625 28158.56 28158.56 -64.211044 -64.211044 Loop time of 7.29302 on 1 procs for 1000 steps with 2000 atoms Performance: 11.847 ns/day, 2.026 hours/ns, 137.117 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9917 | 6.9917 | 6.9917 | 0.0 | 95.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081933 | 0.081933 | 0.081933 | 0.0 | 1.12 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20884 | 0.20884 | 0.20884 | 0.0 | 2.86 Other | | 0.01056 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122788 ave 122788 max 122788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122788 Ave neighs/atom = 61.394 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 28157.7501601703 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0