# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.292160376906395*${_u_distance} variable latticeconst_converted equal 5.292160376906395*1 lattice fcc ${latticeconst_converted} lattice fcc 5.29216037690639 Lattice spacing in x,y,z = 5.29216 5.29216 5.29216 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.9216 52.9216 52.9216) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000334978 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim LJ_Smoothed_Bernardes_1958_Ar__MO_764178710049_001 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ar mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 148217.331689156 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 148217.331689156/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 148217.331689156/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 148217.331689156/(1*1*${_u_distance}) variable V0_metal equal 148217.331689156/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 148217.331689156*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 148217.331689156 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 10.5 ghost atom cutoff = 10.5 binsize = 5.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -110.82174 -110.82174 -283.03075 -283.03075 333.15 333.15 148217.33 148217.33 1241.0117 1241.0117 1000 29.505821 29.505821 -134.47764 -134.47764 317.23713 317.23713 211361.74 211361.74 2272.7871 2272.7871 Loop time of 20.7266 on 1 procs for 1000 steps with 4000 atoms Performance: 4.169 ns/day, 5.757 hours/ns, 48.247 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.714 | 19.714 | 19.714 | 0.0 | 95.11 Neigh | 0.45747 | 0.45747 | 0.45747 | 0.0 | 2.21 Comm | 0.083312 | 0.083312 | 0.083312 | 0.0 | 0.40 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.41306 | 0.41306 | 0.41306 | 0.0 | 1.99 Other | | 0.0589 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5925 ave 5925 max 5925 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: 363906 ave 363906 max 363906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363906 Ave neighs/atom = 90.9765 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.379 | 5.379 | 5.379 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 29.505821 29.505821 -134.47764 -134.47764 317.23713 317.23713 211361.74 211361.74 2272.7871 2272.7871 2000 69.819037 69.819037 -99.981063 -99.981063 328.48981 328.48981 283298.2 283298.2 1136.894 1136.894 Loop time of 15.619 on 1 procs for 1000 steps with 4000 atoms Performance: 5.532 ns/day, 4.339 hours/ns, 64.025 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.656 | 14.656 | 14.656 | 0.0 | 93.83 Neigh | 0.49056 | 0.49056 | 0.49056 | 0.0 | 3.14 Comm | 0.06055 | 0.06055 | 0.06055 | 0.0 | 0.39 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.37431 | 0.37431 | 0.37431 | 0.0 | 2.40 Other | | 0.03768 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5266 ave 5266 max 5266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271504 ave 271504 max 271504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271504 Ave neighs/atom = 67.876 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.382 | 5.382 | 5.382 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 69.819037 69.819037 -99.981063 -99.981063 328.48981 328.48981 283298.2 283298.2 1136.894 1136.894 3000 94.070175 94.070175 -80.242802 -80.242802 337.22027 337.22027 356560.7 356560.7 724.28623 724.28623 Loop time of 12.4283 on 1 procs for 1000 steps with 4000 atoms Performance: 6.952 ns/day, 3.452 hours/ns, 80.461 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.441 | 11.441 | 11.441 | 0.0 | 92.06 Neigh | 0.4189 | 0.4189 | 0.4189 | 0.0 | 3.37 Comm | 0.076316 | 0.076316 | 0.076316 | 0.0 | 0.61 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.45433 | 0.45433 | 0.45433 | 0.0 | 3.66 Other | | 0.03727 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216646 ave 216646 max 216646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216646 Ave neighs/atom = 54.1615 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.386 | 5.386 | 5.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 94.070175 94.070175 -80.242802 -80.242802 337.22027 337.22027 356560.7 356560.7 724.28623 724.28623 4000 107.96942 107.96942 -66.192304 -66.192304 336.92767 336.92767 438587.18 438587.18 513.96955 513.96955 Loop time of 10.2835 on 1 procs for 1000 steps with 4000 atoms Performance: 8.402 ns/day, 2.857 hours/ns, 97.243 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5865 | 9.5865 | 9.5865 | 0.0 | 93.22 Neigh | 0.30256 | 0.30256 | 0.30256 | 0.0 | 2.94 Comm | 0.064774 | 0.064774 | 0.064774 | 0.0 | 0.63 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.31268 | 0.31268 | 0.31268 | 0.0 | 3.04 Other | | 0.01688 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4378 ave 4378 max 4378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 174754 ave 174754 max 174754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174754 Ave neighs/atom = 43.6885 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.391 | 5.391 | 5.391 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 107.96942 107.96942 -66.192304 -66.192304 336.92767 336.92767 438587.18 438587.18 513.96955 513.96955 5000 118.82663 118.82663 -54.317675 -54.317675 334.9594 334.9594 530995.09 530995.09 406.75583 406.75583 Loop time of 8.00876 on 1 procs for 1000 steps with 4000 atoms Performance: 10.788 ns/day, 2.225 hours/ns, 124.863 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2774 | 7.2774 | 7.2774 | 0.0 | 90.87 Neigh | 0.23076 | 0.23076 | 0.23076 | 0.0 | 2.88 Comm | 0.050903 | 0.050903 | 0.050903 | 0.0 | 0.64 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.4129 | 0.4129 | 0.4129 | 0.0 | 5.16 Other | | 0.03674 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4045 ave 4045 max 4045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 145584 ave 145584 max 145584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145584 Ave neighs/atom = 36.396 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.236264084069, Press = 406.825102183203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.395 | 5.395 | 5.395 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 118.82663 118.82663 -54.317675 -54.317675 334.9594 334.9594 530995.09 530995.09 406.75583 406.75583 6000 127.04032 127.04032 -45.004063 -45.004063 332.83152 332.83152 640084.72 640084.72 315.45507 315.45507 Loop time of 6.73215 on 1 procs for 1000 steps with 4000 atoms Performance: 12.834 ns/day, 1.870 hours/ns, 148.541 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9966 | 5.9966 | 5.9966 | 0.0 | 89.07 Neigh | 0.23498 | 0.23498 | 0.23498 | 0.0 | 3.49 Comm | 0.068566 | 0.068566 | 0.068566 | 0.0 | 1.02 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35573 | 0.35573 | 0.35573 | 0.0 | 5.28 Other | | 0.07623 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120970 ave 120970 max 120970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120970 Ave neighs/atom = 30.2425 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.094179558157, Press = 365.038585039606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.401 | 5.401 | 5.401 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 127.04032 127.04032 -45.004063 -45.004063 332.83152 332.83152 640084.72 640084.72 315.45507 315.45507 7000 134.63858 134.63858 -38.334545 -38.334545 334.62825 334.62825 765354.73 765354.73 248.19122 248.19122 Loop time of 6.03037 on 1 procs for 1000 steps with 4000 atoms Performance: 14.327 ns/day, 1.675 hours/ns, 165.827 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2536 | 5.2536 | 5.2536 | 0.0 | 87.12 Neigh | 0.26917 | 0.26917 | 0.26917 | 0.0 | 4.46 Comm | 0.047183 | 0.047183 | 0.047183 | 0.0 | 0.78 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43451 | 0.43451 | 0.43451 | 0.0 | 7.21 Other | | 0.02587 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3446 ave 3446 max 3446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100820 ave 100820 max 100820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100820 Ave neighs/atom = 25.205 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.214266954519, Press = 325.548845081266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.406 | 5.406 | 5.406 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 134.63858 134.63858 -38.334545 -38.334545 334.62825 334.62825 765354.73 765354.73 248.19122 248.19122 8000 141.66504 141.66504 -31.884938 -31.884938 335.74419 335.74419 914381.73 914381.73 207.05232 207.05232 Loop time of 5.23422 on 1 procs for 1000 steps with 4000 atoms Performance: 16.507 ns/day, 1.454 hours/ns, 191.051 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6199 | 4.6199 | 4.6199 | 0.0 | 88.26 Neigh | 0.22384 | 0.22384 | 0.22384 | 0.0 | 4.28 Comm | 0.029526 | 0.029526 | 0.029526 | 0.0 | 0.56 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34535 | 0.34535 | 0.34535 | 0.0 | 6.60 Other | | 0.01558 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3243 ave 3243 max 3243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84666 ave 84666 max 84666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84666 Ave neighs/atom = 21.1665 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.256969703522, Press = 296.657730689313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.413 | 5.413 | 5.413 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 141.66504 141.66504 -31.884938 -31.884938 335.74419 335.74419 914381.73 914381.73 207.05232 207.05232 9000 144.31027 144.31027 -27.070583 -27.070583 331.54789 331.54789 1084812.5 1084812.5 172.94028 172.94028 Loop time of 4.83652 on 1 procs for 1000 steps with 4000 atoms Performance: 17.864 ns/day, 1.343 hours/ns, 206.760 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9512 | 3.9512 | 3.9512 | 0.0 | 81.69 Neigh | 0.31002 | 0.31002 | 0.31002 | 0.0 | 6.41 Comm | 0.065136 | 0.065136 | 0.065136 | 0.0 | 1.35 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.47472 | 0.47472 | 0.47472 | 0.0 | 9.82 Other | | 0.03544 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3042 ave 3042 max 3042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70844 ave 70844 max 70844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70844 Ave neighs/atom = 17.711 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.200259673131, Press = 270.128616493633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.42 | 5.42 | 5.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 144.31027 144.31027 -27.070583 -27.070583 331.54789 331.54789 1084812.5 1084812.5 172.94028 172.94028 10000 149.99232 149.99232 -23.152646 -23.152646 334.96068 334.96068 1288472.5 1288472.5 146.92396 146.92396 Loop time of 4.36705 on 1 procs for 1000 steps with 4000 atoms Performance: 19.785 ns/day, 1.213 hours/ns, 228.988 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7422 | 3.7422 | 3.7422 | 0.0 | 85.69 Neigh | 0.19301 | 0.19301 | 0.19301 | 0.0 | 4.42 Comm | 0.022789 | 0.022789 | 0.022789 | 0.0 | 0.52 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37355 | 0.37355 | 0.37355 | 0.0 | 8.55 Other | | 0.03546 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2856 ave 2856 max 2856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60146 ave 60146 max 60146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60146 Ave neighs/atom = 15.0365 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.197759089715, Press = 248.648133326121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.427 | 5.427 | 5.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 149.99232 149.99232 -23.152646 -23.152646 334.96068 334.96068 1288472.5 1288472.5 146.92396 146.92396 11000 153.63103 153.63103 -19.561545 -19.561545 335.05279 335.05279 1528720.1 1528720.1 120.34106 120.34106 Loop time of 4.32798 on 1 procs for 1000 steps with 4000 atoms Performance: 19.963 ns/day, 1.202 hours/ns, 231.055 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5477 | 3.5477 | 3.5477 | 0.0 | 81.97 Neigh | 0.17689 | 0.17689 | 0.17689 | 0.0 | 4.09 Comm | 0.082011 | 0.082011 | 0.082011 | 0.0 | 1.89 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46603 | 0.46603 | 0.46603 | 0.0 | 10.77 Other | | 0.05535 | | | 1.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2719 ave 2719 max 2719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50500 ave 50500 max 50500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50500 Ave neighs/atom = 12.625 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.106488764181, Press = 230.031861990818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.435 | 5.435 | 5.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 153.63103 153.63103 -19.561545 -19.561545 335.05279 335.05279 1528720.1 1528720.1 120.34106 120.34106 12000 156.20522 156.20522 -16.281623 -16.281623 333.68748 333.68748 1806839.4 1806839.4 101.34115 101.34115 Loop time of 3.34539 on 1 procs for 1000 steps with 4000 atoms Performance: 25.827 ns/day, 0.929 hours/ns, 298.919 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8029 | 2.8029 | 2.8029 | 0.0 | 83.78 Neigh | 0.17201 | 0.17201 | 0.17201 | 0.0 | 5.14 Comm | 0.040939 | 0.040939 | 0.040939 | 0.0 | 1.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31463 | 0.31463 | 0.31463 | 0.0 | 9.40 Other | | 0.01488 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42986 ave 42986 max 42986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42986 Ave neighs/atom = 10.7465 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.078597746006, Press = 213.243099976908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.453 | 5.453 | 5.453 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 156.20522 156.20522 -16.281623 -16.281623 333.68748 333.68748 1806839.4 1806839.4 101.34115 101.34115 13000 157.31543 157.31543 -13.144978 -13.144978 329.76723 329.76723 2137371.3 2137371.3 87.031023 87.031023 Loop time of 3.06998 on 1 procs for 1000 steps with 4000 atoms Performance: 28.143 ns/day, 0.853 hours/ns, 325.735 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.383 | 2.383 | 2.383 | 0.0 | 77.62 Neigh | 0.16733 | 0.16733 | 0.16733 | 0.0 | 5.45 Comm | 0.020008 | 0.020008 | 0.020008 | 0.0 | 0.65 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.445 | 0.445 | 0.445 | 0.0 | 14.50 Other | | 0.05461 | | | 1.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2386 ave 2386 max 2386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36038 ave 36038 max 36038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36038 Ave neighs/atom = 9.0095 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.917969333158, Press = 198.621617937879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.463 | 5.463 | 5.463 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 157.31543 157.31543 -13.144978 -13.144978 329.76723 329.76723 2137371.3 2137371.3 87.031023 87.031023 14000 160.00373 160.00373 -11.022458 -11.022458 330.86175 330.86175 2524247.7 2524247.7 74.513483 74.513483 Loop time of 2.87892 on 1 procs for 1000 steps with 4000 atoms Performance: 30.011 ns/day, 0.800 hours/ns, 347.352 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2 | 2.2 | 2.2 | 0.0 | 76.42 Neigh | 0.14018 | 0.14018 | 0.14018 | 0.0 | 4.87 Comm | 0.09921 | 0.09921 | 0.09921 | 0.0 | 3.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42476 | 0.42476 | 0.42476 | 0.0 | 14.75 Other | | 0.01476 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2223 ave 2223 max 2223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30466 ave 30466 max 30466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30466 Ave neighs/atom = 7.6165 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.782791724713, Press = 185.530164178911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.474 | 5.474 | 5.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 160.00373 160.00373 -11.022458 -11.022458 330.86175 330.86175 2524247.7 2524247.7 74.513483 74.513483 15000 161.01801 161.01801 -10.201793 -10.201793 331.23631 331.23631 2981557.5 2981557.5 60.579083 60.579083 Loop time of 2.3139 on 1 procs for 1000 steps with 4000 atoms Performance: 37.340 ns/day, 0.643 hours/ns, 432.171 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8561 | 1.8561 | 1.8561 | 0.0 | 80.21 Neigh | 0.11448 | 0.11448 | 0.11448 | 0.0 | 4.95 Comm | 0.037648 | 0.037648 | 0.037648 | 0.0 | 1.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29181 | 0.29181 | 0.29181 | 0.0 | 12.61 Other | | 0.01387 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2095 ave 2095 max 2095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26086 ave 26086 max 26086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26086 Ave neighs/atom = 6.5215 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.825908928494, Press = 173.870803364022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.497 | 5.497 | 5.497 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 161.01801 161.01801 -10.201793 -10.201793 331.23631 331.23631 2981557.5 2981557.5 60.579083 60.579083 16000 163.00002 163.00002 -8.9462313 -8.9462313 332.64169 332.64169 3517120.6 3517120.6 52.097192 52.097192 Loop time of 1.74168 on 1 procs for 1000 steps with 4000 atoms Performance: 49.607 ns/day, 0.484 hours/ns, 574.160 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2852 | 1.2852 | 1.2852 | 0.0 | 73.79 Neigh | 0.10976 | 0.10976 | 0.10976 | 0.0 | 6.30 Comm | 0.017182 | 0.017182 | 0.017182 | 0.0 | 0.99 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27484 | 0.27484 | 0.27484 | 0.0 | 15.78 Other | | 0.05468 | | | 3.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1988 ave 1988 max 1988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22764 ave 22764 max 22764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22764 Ave neighs/atom = 5.691 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.861142315451, Press = 163.345595692567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.51 | 5.51 | 5.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 163.00002 163.00002 -8.9462313 -8.9462313 332.64169 332.64169 3517120.6 3517120.6 52.097192 52.097192 17000 164.75648 164.75648 -7.5028705 -7.5028705 333.24739 333.24739 4145155 4145155 44.446669 44.446669 Loop time of 2.19375 on 1 procs for 1000 steps with 4000 atoms Performance: 39.385 ns/day, 0.609 hours/ns, 455.840 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5315 | 1.5315 | 1.5315 | 0.0 | 69.81 Neigh | 0.098162 | 0.098162 | 0.098162 | 0.0 | 4.47 Comm | 0.035898 | 0.035898 | 0.035898 | 0.0 | 1.64 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.45448 | 0.45448 | 0.45448 | 0.0 | 20.72 Other | | 0.07369 | | | 3.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1830 ave 1830 max 1830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19052 ave 19052 max 19052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19052 Ave neighs/atom = 4.763 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.778939418617, Press = 153.827079996055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.538 | 5.538 | 5.538 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 164.75648 164.75648 -7.5028705 -7.5028705 333.24739 333.24739 4145155 4145155 44.446669 44.446669 18000 165.06733 165.06733 -6.0610937 -6.0610937 331.05954 331.05954 4889131.3 4889131.3 37.521346 37.521346 Loop time of 1.76851 on 1 procs for 1000 steps with 4000 atoms Performance: 48.855 ns/day, 0.491 hours/ns, 565.447 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3037 | 1.3037 | 1.3037 | 0.0 | 73.72 Neigh | 0.085469 | 0.085469 | 0.085469 | 0.0 | 4.83 Comm | 0.01523 | 0.01523 | 0.01523 | 0.0 | 0.86 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.33062 | 0.33062 | 0.33062 | 0.0 | 18.69 Other | | 0.03344 | | | 1.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1755 ave 1755 max 1755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16052 ave 16052 max 16052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16052 Ave neighs/atom = 4.013 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.811354247328, Press = 145.239865616759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.569 | 5.569 | 5.569 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 165.06733 165.06733 -6.0610937 -6.0610937 331.05954 331.05954 4889131.3 4889131.3 37.521346 37.521346 19000 166.317 166.317 -4.3827281 -4.3827281 330.23019 330.23019 5753164.6 5753164.6 32.974078 32.974078 Loop time of 1.68242 on 1 procs for 1000 steps with 4000 atoms Performance: 51.355 ns/day, 0.467 hours/ns, 594.382 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1956 | 1.1956 | 1.1956 | 0.0 | 71.06 Neigh | 0.11675 | 0.11675 | 0.11675 | 0.0 | 6.94 Comm | 0.024685 | 0.024685 | 0.024685 | 0.0 | 1.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30452 | 0.30452 | 0.30452 | 0.0 | 18.10 Other | | 0.04082 | | | 2.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1623 ave 1623 max 1623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13358 ave 13358 max 13358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13358 Ave neighs/atom = 3.3395 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.709221800421, Press = 137.387764838966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.604 | 5.604 | 5.604 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 166.317 166.317 -4.3827281 -4.3827281 330.23019 330.23019 5753164.6 5753164.6 32.974078 32.974078 20000 167.39089 167.39089 -4.463041 -4.463041 332.46309 332.46309 6776100.3 6776100.3 27.037985 27.037985 Loop time of 1.5852 on 1 procs for 1000 steps with 4000 atoms Performance: 54.504 ns/day, 0.440 hours/ns, 630.836 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1165 | 1.1165 | 1.1165 | 0.0 | 70.43 Neigh | 0.041054 | 0.041054 | 0.041054 | 0.0 | 2.59 Comm | 0.013993 | 0.013993 | 0.013993 | 0.0 | 0.88 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.37968 | 0.37968 | 0.37968 | 0.0 | 23.95 Other | | 0.03397 | | | 2.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1513 ave 1513 max 1513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11224 ave 11224 max 11224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11224 Ave neighs/atom = 2.806 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.71678832361, Press = 130.252482835265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.643 | 5.643 | 5.643 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 167.39089 167.39089 -4.463041 -4.463041 332.46309 332.46309 6776100.3 6776100.3 27.037985 27.037985 21000 169.04627 169.04627 -3.760709 -3.760709 334.30683 334.30683 7973500.7 7973500.7 23.158502 23.158502 Loop time of 1.64597 on 1 procs for 1000 steps with 4000 atoms Performance: 52.492 ns/day, 0.457 hours/ns, 607.545 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0824 | 1.0824 | 1.0824 | 0.0 | 65.76 Neigh | 0.094137 | 0.094137 | 0.094137 | 0.0 | 5.72 Comm | 0.01326 | 0.01326 | 0.01326 | 0.0 | 0.81 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44289 | 0.44289 | 0.44289 | 0.0 | 26.91 Other | | 0.01321 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1399 ave 1399 max 1399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9584 ave 9584 max 9584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9584 Ave neighs/atom = 2.396 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.73410952179, Press = 123.720993875931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.685 | 5.685 | 5.685 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 169.04627 169.04627 -3.760709 -3.760709 334.30683 334.30683 7973500.7 7973500.7 23.158502 23.158502 22000 168.81959 168.81959 -2.8588598 -2.8588598 332.1236 332.1236 9380695.6 9380695.6 19.849518 19.849518 Loop time of 1.64443 on 1 procs for 1000 steps with 4000 atoms Performance: 52.541 ns/day, 0.457 hours/ns, 608.112 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1471 | 1.1471 | 1.1471 | 0.0 | 69.75 Neigh | 0.099173 | 0.099173 | 0.099173 | 0.0 | 6.03 Comm | 0.052731 | 0.052731 | 0.052731 | 0.0 | 3.21 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.31222 | 0.31222 | 0.31222 | 0.0 | 18.99 Other | | 0.03322 | | | 2.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1303 ave 1303 max 1303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8178 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8178 Ave neighs/atom = 2.0445 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.743752306289, Press = 117.734834837025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.731 | 5.731 | 5.731 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 168.81959 168.81959 -2.8588598 -2.8588598 332.1236 332.1236 9380695.6 9380695.6 19.849518 19.849518 23000 168.7828 168.7828 -2.6288229 -2.6288229 331.60741 331.60741 11027474 11027474 16.630775 16.630775 Loop time of 1.4293 on 1 procs for 1000 steps with 4000 atoms Performance: 60.449 ns/day, 0.397 hours/ns, 699.644 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94572 | 0.94572 | 0.94572 | 0.0 | 66.17 Neigh | 0.10046 | 0.10046 | 0.10046 | 0.0 | 7.03 Comm | 0.051965 | 0.051965 | 0.051965 | 0.0 | 3.64 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31852 | 0.31852 | 0.31852 | 0.0 | 22.29 Other | | 0.0126 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6832 ave 6832 max 6832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6832 Ave neighs/atom = 1.708 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.782627468752, Press = 112.23016371898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.782 | 5.782 | 5.782 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 168.7828 168.7828 -2.6288229 -2.6288229 331.60741 331.60741 11027474 11027474 16.630775 16.630775 24000 168.80765 168.80765 -2.3266029 -2.3266029 331.07082 331.07082 12951067 12951067 14.113987 14.113987 Loop time of 1.5273 on 1 procs for 1000 steps with 4000 atoms Performance: 56.570 ns/day, 0.424 hours/ns, 654.751 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99865 | 0.99865 | 0.99865 | 0.0 | 65.39 Neigh | 0.079983 | 0.079983 | 0.079983 | 0.0 | 5.24 Comm | 0.032039 | 0.032039 | 0.032039 | 0.0 | 2.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.38369 | 0.38369 | 0.38369 | 0.0 | 25.12 Other | | 0.03291 | | | 2.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5914 ave 5914 max 5914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5914 Ave neighs/atom = 1.4785 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.707145957315, Press = 107.156718191169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 168.80765 168.80765 -2.3266029 -2.3266029 331.07082 331.07082 12951067 12951067 14.113987 14.113987 25000 170.73575 170.73575 -1.8798757 -1.8798757 333.93663 333.93663 15213809 15213809 12.149746 12.149746 Loop time of 1.37388 on 1 procs for 1000 steps with 4000 atoms Performance: 62.887 ns/day, 0.382 hours/ns, 727.863 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84068 | 0.84068 | 0.84068 | 0.0 | 61.19 Neigh | 0.11927 | 0.11927 | 0.11927 | 0.0 | 8.68 Comm | 0.011468 | 0.011468 | 0.011468 | 0.0 | 0.83 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37923 | 0.37923 | 0.37923 | 0.0 | 27.60 Other | | 0.0232 | | | 1.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5096 ave 5096 max 5096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5096 Ave neighs/atom = 1.274 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.735197550399, Press = 102.478266719174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.928 | 5.928 | 5.928 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 170.73575 170.73575 -1.8798757 -1.8798757 333.93663 333.93663 15213809 15213809 12.149746 12.149746 26000 171.94343 171.94343 -1.5227267 -1.5227267 335.58203 335.58203 17863777 17863777 10.383009 10.383009 Loop time of 1.22318 on 1 procs for 1000 steps with 4000 atoms Performance: 70.636 ns/day, 0.340 hours/ns, 817.543 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76581 | 0.76581 | 0.76581 | 0.0 | 62.61 Neigh | 0.040267 | 0.040267 | 0.040267 | 0.0 | 3.29 Comm | 0.010907 | 0.010907 | 0.010907 | 0.0 | 0.89 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39339 | 0.39339 | 0.39339 | 0.0 | 32.16 Other | | 0.01278 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1022 ave 1022 max 1022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4484 Ave neighs/atom = 1.121 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.748898510421, Press = 98.1506438496231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.995 | 5.995 | 5.995 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 171.94343 171.94343 -1.5227267 -1.5227267 335.58203 335.58203 17863777 17863777 10.383009 10.383009 27000 170.28123 170.28123 -1.4669193 -1.4669193 332.25845 332.25845 20964446 20964446 8.8239545 8.8239545 Loop time of 1.04601 on 1 procs for 1000 steps with 4000 atoms Performance: 82.600 ns/day, 0.291 hours/ns, 956.014 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75542 | 0.75542 | 0.75542 | 0.0 | 72.22 Neigh | 0.060294 | 0.060294 | 0.060294 | 0.0 | 5.76 Comm | 0.010352 | 0.010352 | 0.010352 | 0.0 | 0.99 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.20797 | 0.20797 | 0.20797 | 0.0 | 19.88 Other | | 0.01194 | | | 1.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 981 ave 981 max 981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3848 ave 3848 max 3848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3848 Ave neighs/atom = 0.962 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.766947874129, Press = 94.1387570570036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.104 | 6.104 | 6.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 170.28123 170.28123 -1.4669193 -1.4669193 332.25845 332.25845 20964446 20964446 8.8239545 8.8239545 28000 176.06368 176.06368 -1.3269714 -1.3269714 343.17424 343.17424 24598437 24598437 7.7427474 7.7427474 Loop time of 1.24342 on 1 procs for 1000 steps with 4000 atoms Performance: 69.486 ns/day, 0.345 hours/ns, 804.236 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76273 | 0.76273 | 0.76273 | 0.0 | 61.34 Neigh | 0.12365 | 0.12365 | 0.12365 | 0.0 | 9.94 Comm | 0.010298 | 0.010298 | 0.010298 | 0.0 | 0.83 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29427 | 0.29427 | 0.29427 | 0.0 | 23.67 Other | | 0.05244 | | | 4.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3220 ave 3220 max 3220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3220 Ave neighs/atom = 0.805 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.76819821328, Press = 90.414286552341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.226 | 6.226 | 6.226 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 176.06368 176.06368 -1.3269714 -1.3269714 343.17424 343.17424 24598437 24598437 7.7427474 7.7427474 29000 164.07554 164.07554 -1.1261604 -1.1261604 319.5939 319.5939 28861188 28861188 6.1219002 6.1219002 Loop time of 1.24458 on 1 procs for 1000 steps with 4000 atoms Performance: 69.421 ns/day, 0.346 hours/ns, 803.485 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68038 | 0.68038 | 0.68038 | 0.0 | 54.67 Neigh | 0.12702 | 0.12702 | 0.12702 | 0.0 | 10.21 Comm | 0.010154 | 0.010154 | 0.010154 | 0.0 | 0.82 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37444 | 0.37444 | 0.37444 | 0.0 | 30.09 Other | | 0.05255 | | | 4.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 879 ave 879 max 879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2742 ave 2742 max 2742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2742 Ave neighs/atom = 0.6855 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.796814163457, Press = 86.9494333054489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.36 | 6.36 | 6.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 164.07554 164.07554 -1.1261604 -1.1261604 319.5939 319.5939 28861188 28861188 6.1219002 6.1219002 30000 167.09718 167.09718 -0.93038085 -0.93038085 325.06071 325.06071 33822504 33822504 5.2891488 5.2891488 Loop time of 1.12194 on 1 procs for 1000 steps with 4000 atoms Performance: 77.010 ns/day, 0.312 hours/ns, 891.316 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59893 | 0.59893 | 0.59893 | 0.0 | 53.38 Neigh | 0.12695 | 0.12695 | 0.12695 | 0.0 | 11.31 Comm | 0.0097873 | 0.0097873 | 0.0097873 | 0.0 | 0.87 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29375 | 0.29375 | 0.29375 | 0.0 | 26.18 Other | | 0.09249 | | | 8.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 810 ave 810 max 810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2392 ave 2392 max 2392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2392 Ave neighs/atom = 0.598 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.730354794082, Press = 83.7187517630695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.507 | 6.507 | 6.507 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 167.09718 167.09718 -0.93038085 -0.93038085 325.06071 325.06071 33822504 33822504 5.2891488 5.2891488 31000 171.78373 171.78373 -0.78828389 -0.78828389 333.85227 333.85227 39638627 39638627 4.6452795 4.6452795 Loop time of 1.1367 on 1 procs for 1000 steps with 4000 atoms Performance: 76.009 ns/day, 0.316 hours/ns, 879.738 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5429 | 0.5429 | 0.5429 | 0.0 | 47.76 Neigh | 0.11448 | 0.11448 | 0.11448 | 0.0 | 10.07 Comm | 0.0098095 | 0.0098095 | 0.0098095 | 0.0 | 0.86 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45709 | 0.45709 | 0.45709 | 0.0 | 40.21 Other | | 0.01239 | | | 1.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2074 ave 2074 max 2074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2074 Ave neighs/atom = 0.5185 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.735100151305, Press = 80.7034710973997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.668 | 6.668 | 6.668 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 171.78373 171.78373 -0.78828389 -0.78828389 333.85227 333.85227 39638627 39638627 4.6452795 4.6452795 32000 171.93655 171.93655 -0.84062423 -0.84062423 334.24915 334.24915 46433455 46433455 3.9701953 3.9701953 Loop time of 1.05708 on 1 procs for 1000 steps with 4000 atoms Performance: 81.735 ns/day, 0.294 hours/ns, 946.003 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53053 | 0.53053 | 0.53053 | 0.0 | 50.19 Neigh | 0.13359 | 0.13359 | 0.13359 | 0.0 | 12.64 Comm | 0.0092957 | 0.0092957 | 0.0092957 | 0.0 | 0.88 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37181 | 0.37181 | 0.37181 | 0.0 | 35.17 Other | | 0.01182 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 758 ave 758 max 758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1746 ave 1746 max 1746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1746 Ave neighs/atom = 0.4365 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.713912462659, Press = 77.8829821535174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.969 | 6.969 | 6.969 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 171.93655 171.93655 -0.84062423 -0.84062423 334.24915 334.24915 46433455 46433455 3.9701953 3.9701953 33000 172.62737 172.62737 -0.64479768 -0.64479768 335.20675 335.20675 54406497 54406497 3.3926456 3.3926456 Loop time of 1.07968 on 1 procs for 1000 steps with 4000 atoms Performance: 80.024 ns/day, 0.300 hours/ns, 926.200 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62516 | 0.62516 | 0.62516 | 0.0 | 57.90 Neigh | 0.14417 | 0.14417 | 0.14417 | 0.0 | 13.35 Comm | 0.0089054 | 0.0089054 | 0.0089054 | 0.0 | 0.82 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.28996 | 0.28996 | 0.28996 | 0.0 | 26.86 Other | | 0.01145 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 712 ave 712 max 712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1472 ave 1472 max 1472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1472 Ave neighs/atom = 0.368 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.717372940317, Press = 75.2417725255287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.17 | 7.17 | 7.17 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 172.62737 172.62737 -0.64479768 -0.64479768 335.20675 335.20675 54406497 54406497 3.3926456 3.3926456 34000 172.42256 172.42256 -0.47303085 -0.47303085 334.47825 334.47825 63737776 63737776 2.8925395 2.8925395 Loop time of 1.31922 on 1 procs for 1000 steps with 4000 atoms Performance: 65.493 ns/day, 0.366 hours/ns, 758.027 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62645 | 0.62645 | 0.62645 | 0.0 | 47.49 Neigh | 0.16034 | 0.16034 | 0.16034 | 0.0 | 12.15 Comm | 0.018817 | 0.018817 | 0.018817 | 0.0 | 1.43 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.48189 | 0.48189 | 0.48189 | 0.0 | 36.53 Other | | 0.03169 | | | 2.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 660 ave 660 max 660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1214 ave 1214 max 1214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1214 Ave neighs/atom = 0.3035 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.756135439529, Press = 72.7637923556454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.463 | 7.463 | 7.463 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 172.42256 172.42256 -0.47303085 -0.47303085 334.47825 334.47825 63737776 63737776 2.8925395 2.8925395 35000 170.49327 170.49327 -0.3573881 -0.3573881 330.52219 330.52219 74604581 74604581 2.4564865 2.4564865 Loop time of 1.17865 on 1 procs for 1000 steps with 4000 atoms Performance: 73.304 ns/day, 0.327 hours/ns, 848.428 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59164 | 0.59164 | 0.59164 | 0.0 | 50.20 Neigh | 0.12773 | 0.12773 | 0.12773 | 0.0 | 10.84 Comm | 0.009439 | 0.009439 | 0.009439 | 0.0 | 0.80 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.40798 | 0.40798 | 0.40798 | 0.0 | 34.61 Other | | 0.04183 | | | 3.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 653 ave 653 max 653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 938 ave 938 max 938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 938 Ave neighs/atom = 0.2345 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.707613684777, Press = 70.4346719695969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.786 | 7.786 | 7.786 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 170.49327 170.49327 -0.3573881 -0.3573881 330.52219 330.52219 74604581 74604581 2.4564865 2.4564865 36000 166.9867 166.9867 -0.31142199 -0.31142199 323.64956 323.64956 87292035 87292035 2.0488864 2.0488864 Loop time of 1.0515 on 1 procs for 1000 steps with 4000 atoms Performance: 82.169 ns/day, 0.292 hours/ns, 951.025 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57239 | 0.57239 | 0.57239 | 0.0 | 54.44 Neigh | 0.15627 | 0.15627 | 0.15627 | 0.0 | 14.86 Comm | 0.0089486 | 0.0089486 | 0.0089486 | 0.0 | 0.85 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30246 | 0.30246 | 0.30246 | 0.0 | 28.76 Other | | 0.01139 | | | 1.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 658 ave 658 max 658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 874 ave 874 max 874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874 Ave neighs/atom = 0.2185 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.671927512074, Press = 68.2428379723819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.33 | 8.33 | 8.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 166.9867 166.9867 -0.31142199 -0.31142199 323.64956 323.64956 87292035 87292035 2.0488864 2.0488864 37000 172.54413 172.54413 -0.28726221 -0.28726221 334.35404 334.35404 1.0212378e+08 1.0212378e+08 1.8013505 1.8013505 Loop time of 1.04864 on 1 procs for 1000 steps with 4000 atoms Performance: 82.393 ns/day, 0.291 hours/ns, 953.617 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48574 | 0.48574 | 0.48574 | 0.0 | 46.32 Neigh | 0.18109 | 0.18109 | 0.18109 | 0.0 | 17.27 Comm | 0.018749 | 0.018749 | 0.018749 | 0.0 | 1.79 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.35178 | 0.35178 | 0.35178 | 0.0 | 33.55 Other | | 0.01126 | | | 1.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 624 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792 Ave neighs/atom = 0.198 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.67563973198, Press = 66.1775013287873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.631 | 8.631 | 8.631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 172.54413 172.54413 -0.28726221 -0.28726221 334.35404 334.35404 1.0212378e+08 1.0212378e+08 1.8013505 1.8013505 38000 172.13768 172.13768 -0.28481545 -0.28481545 333.56302 333.56302 1.1942197e+08 1.1942197e+08 1.5411039 1.5411039 Loop time of 1.06754 on 1 procs for 1000 steps with 4000 atoms Performance: 80.934 ns/day, 0.297 hours/ns, 936.732 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50364 | 0.50364 | 0.50364 | 0.0 | 47.18 Neigh | 0.19106 | 0.19106 | 0.19106 | 0.0 | 17.90 Comm | 0.0094576 | 0.0094576 | 0.0094576 | 0.0 | 0.89 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29215 | 0.29215 | 0.29215 | 0.0 | 27.37 Other | | 0.0712 | | | 6.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 599 ave 599 max 599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 680 ave 680 max 680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680 Ave neighs/atom = 0.17 Neighbor list builds = 47 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.643861050449, Press = 64.2282230179505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.061 | 9.061 | 9.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 172.13768 172.13768 -0.28481545 -0.28481545 333.56302 333.56302 1.1942197e+08 1.1942197e+08 1.5411039 1.5411039 39000 172.48508 172.48508 -0.32763905 -0.32763905 334.31792 334.31792 1.3964435e+08 1.3964435e+08 1.322616 1.322616 Loop time of 1.18376 on 1 procs for 1000 steps with 4000 atoms Performance: 72.988 ns/day, 0.329 hours/ns, 844.768 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47976 | 0.47976 | 0.47976 | 0.0 | 40.53 Neigh | 0.26174 | 0.26174 | 0.26174 | 0.0 | 22.11 Comm | 0.028656 | 0.028656 | 0.028656 | 0.0 | 2.42 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40264 | 0.40264 | 0.40264 | 0.0 | 34.01 Other | | 0.01093 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 560 ave 560 max 560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588 Ave neighs/atom = 0.147 Neighbor list builds = 49 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.621102465339, Press = 62.3863344436861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.651 | 9.651 | 9.651 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 172.48508 172.48508 -0.32763905 -0.32763905 334.31792 334.31792 1.3964435e+08 1.3964435e+08 1.322616 1.322616 40000 174.40785 174.40785 -0.25748247 -0.25748247 337.90192 337.90192 1.6331311e+08 1.6331311e+08 1.1442043 1.1442043 Loop time of 1.09199 on 1 procs for 1000 steps with 4000 atoms Performance: 79.122 ns/day, 0.303 hours/ns, 915.759 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46137 | 0.46137 | 0.46137 | 0.0 | 42.25 Neigh | 0.17569 | 0.17569 | 0.17569 | 0.0 | 16.09 Comm | 0.0083396 | 0.0083396 | 0.0083396 | 0.0 | 0.76 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.37567 | 0.37567 | 0.37567 | 0.0 | 34.40 Other | | 0.07088 | | | 6.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 522 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 488 ave 488 max 488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488 Ave neighs/atom = 0.122 Neighbor list builds = 52 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 163313108.266794 A^3 has become larger than 148217331.689156 A^3. Aborting calculation. Total wall time: 0:02:24