# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.863848514854908*${_u_distance} variable latticeconst_converted equal 2.863848514854908*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86384851485491 Lattice spacing in x,y,z = 2.86385 2.86385 2.86385 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.6385 28.6385 28.6385) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000224113 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Fe__MO_147603128437_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23488.2210722736 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23488.2210722736/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23488.2210722736/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23488.2210722736/(1*1*${_u_distance}) variable V0_metal equal 23488.2210722736/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23488.2210722736*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23488.2210722736 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.294 | 8.294 | 8.294 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8289.0763 -8289.0763 -8354.488 -8354.488 253.15 253.15 23488.221 23488.221 2974.581 2974.581 1000 -8223.2983 -8223.2983 -8290.8793 -8290.8793 261.54538 261.54538 23703.973 23703.973 -3436.6265 -3436.6265 Loop time of 93.3218 on 1 procs for 1000 steps with 2000 atoms Performance: 0.926 ns/day, 25.923 hours/ns, 10.716 timesteps/s 26.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.535 | 92.535 | 92.535 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35187 | 0.35187 | 0.35187 | 0.0 | 0.38 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.29853 | 0.29853 | 0.29853 | 0.0 | 0.32 Other | | 0.1366 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.216e+06 ave 1.216e+06 max 1.216e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1216000 Ave neighs/atom = 608 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8223.2983 -8223.2983 -8290.8793 -8290.8793 261.54538 261.54538 23703.973 23703.973 -3436.6265 -3436.6265 2000 -8221.3321 -8221.3321 -8288.1283 -8288.1283 258.50808 258.50808 23645.061 23645.061 1027.4503 1027.4503 Loop time of 98.928 on 1 procs for 1000 steps with 2000 atoms Performance: 0.873 ns/day, 27.480 hours/ns, 10.108 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.338 | 98.338 | 98.338 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27604 | 0.27604 | 0.27604 | 0.0 | 0.28 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.2683 | 0.2683 | 0.2683 | 0.0 | 0.27 Other | | 0.04611 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20889e+06 ave 1.20889e+06 max 1.20889e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208890 Ave neighs/atom = 604.445 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8221.3321 -8221.3321 -8288.1283 -8288.1283 258.50808 258.50808 23645.061 23645.061 1027.4503 1027.4503 3000 -8225.3263 -8225.3263 -8288.6021 -8288.6021 244.88388 244.88388 23658.717 23658.717 -86.226118 -86.226118 Loop time of 96.228 on 1 procs for 1000 steps with 2000 atoms Performance: 0.898 ns/day, 26.730 hours/ns, 10.392 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.399 | 95.399 | 95.399 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42466 | 0.42466 | 0.42466 | 0.0 | 0.44 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.35768 | 0.35768 | 0.35768 | 0.0 | 0.37 Other | | 0.04615 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.21036e+06 ave 1.21036e+06 max 1.21036e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1210358 Ave neighs/atom = 605.179 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8225.3263 -8225.3263 -8288.6021 -8288.6021 244.88388 244.88388 23658.717 23658.717 -86.226118 -86.226118 4000 -8221.2514 -8221.2514 -8287.0249 -8287.0249 254.55024 254.55024 23664.468 23664.468 -167.57716 -167.57716 Loop time of 96.2961 on 1 procs for 1000 steps with 2000 atoms Performance: 0.897 ns/day, 26.749 hours/ns, 10.385 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.739 | 95.739 | 95.739 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2456 | 0.2456 | 0.2456 | 0.0 | 0.26 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23621 | 0.23621 | 0.23621 | 0.0 | 0.25 Other | | 0.07568 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20949e+06 ave 1.20949e+06 max 1.20949e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209486 Ave neighs/atom = 604.743 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8221.2514 -8221.2514 -8287.0249 -8287.0249 254.55024 254.55024 23664.468 23664.468 -167.57716 -167.57716 5000 -8224.7617 -8224.7617 -8288.5193 -8288.5193 246.74851 246.74851 23646.301 23646.301 819.50761 819.50761 Loop time of 96.4705 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.797 hours/ns, 10.366 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.934 | 95.934 | 95.934 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12421 | 0.12421 | 0.12421 | 0.0 | 0.13 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.30658 | 0.30658 | 0.30658 | 0.0 | 0.32 Other | | 0.1059 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20836e+06 ave 1.20836e+06 max 1.20836e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208358 Ave neighs/atom = 604.179 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 249.929057478509, Press = -270.036571030068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8224.7617 -8224.7617 -8288.5193 -8288.5193 246.74851 246.74851 23646.301 23646.301 819.50761 819.50761 6000 -8223.0809 -8223.0809 -8289.0649 -8289.0649 255.36517 255.36517 23682.538 23682.538 -1726.3852 -1726.3852 Loop time of 96.2571 on 1 procs for 1000 steps with 2000 atoms Performance: 0.898 ns/day, 26.738 hours/ns, 10.389 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.387 | 95.387 | 95.387 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24385 | 0.24385 | 0.24385 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.51087 | 0.51087 | 0.51087 | 0.0 | 0.53 Other | | 0.1158 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20996e+06 ave 1.20996e+06 max 1.20996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209958 Ave neighs/atom = 604.979 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.455551273974, Press = -11.3698289878532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8223.0809 -8223.0809 -8289.0649 -8289.0649 255.36517 255.36517 23682.538 23682.538 -1726.3852 -1726.3852 7000 -8224.3407 -8224.3407 -8289.2103 -8289.2103 251.05219 251.05219 23622.366 23622.366 2446.0321 2446.0321 Loop time of 95.1322 on 1 procs for 1000 steps with 2000 atoms Performance: 0.908 ns/day, 26.426 hours/ns, 10.512 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.513 | 94.513 | 94.513 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12335 | 0.12335 | 0.12335 | 0.0 | 0.13 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.42018 | 0.42018 | 0.42018 | 0.0 | 0.44 Other | | 0.07582 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20945e+06 ave 1.20945e+06 max 1.20945e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209446 Ave neighs/atom = 604.723 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.72450213349, Press = -5.25744249140159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8224.3407 -8224.3407 -8289.2103 -8289.2103 251.05219 251.05219 23622.366 23622.366 2446.0321 2446.0321 8000 -8221.2357 -8221.2357 -8287.958 -8287.958 258.22195 258.22195 23695.712 23695.712 -2547.7577 -2547.7577 Loop time of 93.8795 on 1 procs for 1000 steps with 2000 atoms Performance: 0.920 ns/day, 26.078 hours/ns, 10.652 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.229 | 93.229 | 93.229 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33343 | 0.33343 | 0.33343 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24107 | 0.24107 | 0.24107 | 0.0 | 0.26 Other | | 0.07572 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.21101e+06 ave 1.21101e+06 max 1.21101e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1211010 Ave neighs/atom = 605.505 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.190091509819, Press = -18.3431673119978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8221.2357 -8221.2357 -8287.958 -8287.958 258.22195 258.22195 23695.712 23695.712 -2547.7577 -2547.7577 9000 -8224.1372 -8224.1372 -8288.2162 -8288.2162 247.9923 247.9923 23631.392 23631.392 1891.5354 1891.5354 Loop time of 94.7769 on 1 procs for 1000 steps with 2000 atoms Performance: 0.912 ns/day, 26.327 hours/ns, 10.551 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.248 | 94.248 | 94.248 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18326 | 0.18326 | 0.18326 | 0.0 | 0.19 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.33012 | 0.33012 | 0.33012 | 0.0 | 0.35 Other | | 0.0155 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20912e+06 ave 1.20912e+06 max 1.20912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209120 Ave neighs/atom = 604.56 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.65666413733, Press = 9.69806539117193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8224.1372 -8224.1372 -8288.2162 -8288.2162 247.9923 247.9923 23631.392 23631.392 1891.5354 1891.5354 10000 -8220.2378 -8220.2378 -8285.5524 -8285.5524 252.77417 252.77417 23664.164 23664.164 -25.799247 -25.799247 Loop time of 86.5801 on 1 procs for 1000 steps with 2000 atoms Performance: 0.998 ns/day, 24.050 hours/ns, 11.550 timesteps/s 27.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.202 | 86.202 | 86.202 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17293 | 0.17293 | 0.17293 | 0.0 | 0.20 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16958 | 0.16958 | 0.16958 | 0.0 | 0.20 Other | | 0.0357 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.21115e+06 ave 1.21115e+06 max 1.21115e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1211150 Ave neighs/atom = 605.575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.234340415264, Press = -6.92423940336134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8220.2378 -8220.2378 -8285.5524 -8285.5524 252.77417 252.77417 23664.164 23664.164 -25.799247 -25.799247 11000 -8222.9635 -8222.9635 -8287.3621 -8287.3621 249.22919 249.22919 23659.396 23659.396 15.742447 15.742447 Loop time of 89.3386 on 1 procs for 1000 steps with 2000 atoms Performance: 0.967 ns/day, 24.816 hours/ns, 11.193 timesteps/s 26.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.577 | 88.577 | 88.577 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3047 | 0.3047 | 0.3047 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3908 | 0.3908 | 0.3908 | 0.0 | 0.44 Other | | 0.06575 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20994e+06 ave 1.20994e+06 max 1.20994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209940 Ave neighs/atom = 604.97 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.364272084547, Press = -0.740147373695566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8222.9635 -8222.9635 -8287.3621 -8287.3621 249.22919 249.22919 23659.396 23659.396 15.742447 15.742447 12000 -8226.0196 -8226.0196 -8289.8608 -8289.8608 247.07227 247.07227 23649.583 23649.583 302.98755 302.98755 Loop time of 86.7934 on 1 procs for 1000 steps with 2000 atoms Performance: 0.995 ns/day, 24.109 hours/ns, 11.522 timesteps/s 27.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.235 | 86.235 | 86.235 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17321 | 0.17321 | 0.17321 | 0.0 | 0.20 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27977 | 0.27977 | 0.27977 | 0.0 | 0.32 Other | | 0.1056 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.21047e+06 ave 1.21047e+06 max 1.21047e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1210474 Ave neighs/atom = 605.237 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.311284710254, Press = -6.65920676624795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8226.0196 -8226.0196 -8289.8608 -8289.8608 247.07227 247.07227 23649.583 23649.583 302.98755 302.98755 13000 -8221.7153 -8221.7153 -8287.1294 -8287.1294 253.15927 253.15927 23687.799 23687.799 -1925.9774 -1925.9774 Loop time of 87.4768 on 1 procs for 1000 steps with 2000 atoms Performance: 0.988 ns/day, 24.299 hours/ns, 11.432 timesteps/s 27.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.755 | 86.755 | 86.755 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2356 | 0.2356 | 0.2356 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.41015 | 0.41015 | 0.41015 | 0.0 | 0.47 Other | | 0.07567 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.21082e+06 ave 1.21082e+06 max 1.21082e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1210820 Ave neighs/atom = 605.41 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.955697488016, Press = 0.275045253222762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8221.7153 -8221.7153 -8287.1294 -8287.1294 253.15927 253.15927 23687.799 23687.799 -1925.9774 -1925.9774 14000 -8224.0748 -8224.0748 -8289.7921 -8289.7921 254.33249 254.33249 23609.42 23609.42 3296.4301 3296.4301 Loop time of 86.4474 on 1 procs for 1000 steps with 2000 atoms Performance: 0.999 ns/day, 24.013 hours/ns, 11.568 timesteps/s 27.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.889 | 85.889 | 85.889 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25293 | 0.25293 | 0.25293 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25999 | 0.25999 | 0.25999 | 0.0 | 0.30 Other | | 0.04569 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20931e+06 ave 1.20931e+06 max 1.20931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209314 Ave neighs/atom = 604.657 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.899745324531, Press = -1.34600614310328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8224.0748 -8224.0748 -8289.7921 -8289.7921 254.33249 254.33249 23609.42 23609.42 3296.4301 3296.4301 15000 -8220.4104 -8220.4104 -8285.6369 -8285.6369 252.43334 252.43334 23692.164 23692.164 -2092.2414 -2092.2414 Loop time of 80.787 on 1 procs for 1000 steps with 2000 atoms Performance: 1.069 ns/day, 22.441 hours/ns, 12.378 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.119 | 80.119 | 80.119 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21358 | 0.21358 | 0.21358 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.38966 | 0.38966 | 0.38966 | 0.0 | 0.48 Other | | 0.06479 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.21169e+06 ave 1.21169e+06 max 1.21169e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1211692 Ave neighs/atom = 605.846 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.123145620846, Press = -3.77421708225477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8220.4104 -8220.4104 -8285.6369 -8285.6369 252.43334 252.43334 23692.164 23692.164 -2092.2414 -2092.2414 16000 -8223.5837 -8223.5837 -8288.0027 -8288.0027 249.3083 249.3083 23637.119 23637.119 1540.7928 1540.7928 Loop time of 78.7726 on 1 procs for 1000 steps with 2000 atoms Performance: 1.097 ns/day, 21.881 hours/ns, 12.695 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.192 | 78.192 | 78.192 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16338 | 0.16338 | 0.16338 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34118 | 0.34118 | 0.34118 | 0.0 | 0.43 Other | | 0.07575 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20937e+06 ave 1.20937e+06 max 1.20937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209374 Ave neighs/atom = 604.687 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.25291596555, Press = 1.00074983379718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8223.5837 -8223.5837 -8288.0027 -8288.0027 249.3083 249.3083 23637.119 23637.119 1540.7928 1540.7928 17000 -8221.9605 -8221.9605 -8288.0339 -8288.0339 255.711 255.711 23668.94 23668.94 -672.70915 -672.70915 Loop time of 80.8021 on 1 procs for 1000 steps with 2000 atoms Performance: 1.069 ns/day, 22.445 hours/ns, 12.376 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.113 | 80.113 | 80.113 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24289 | 0.24289 | 0.24289 | 0.0 | 0.30 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.43055 | 0.43055 | 0.43055 | 0.0 | 0.53 Other | | 0.01568 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.21118e+06 ave 1.21118e+06 max 1.21118e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1211178 Ave neighs/atom = 605.589 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.384723078651, Press = -3.32338563326408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8221.9605 -8221.9605 -8288.0339 -8288.0339 255.711 255.711 23668.94 23668.94 -672.70915 -672.70915 18000 -8222.6768 -8222.6768 -8288.3711 -8288.3711 254.24378 254.24378 23656.991 23656.991 116.42959 116.42959 Loop time of 77.6075 on 1 procs for 1000 steps with 2000 atoms Performance: 1.113 ns/day, 21.558 hours/ns, 12.885 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.97 | 76.97 | 76.97 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24241 | 0.24241 | 0.24241 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30953 | 0.30953 | 0.30953 | 0.0 | 0.40 Other | | 0.08556 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2102e+06 ave 1.2102e+06 max 1.2102e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1210198 Ave neighs/atom = 605.099 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.433303639449, Press = -0.570225769276046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8222.6768 -8222.6768 -8288.3711 -8288.3711 254.24378 254.24378 23656.991 23656.991 116.42959 116.42959 19000 -8223.1248 -8223.1248 -8288.2856 -8288.2856 252.17884 252.17884 23661.849 23661.849 -238.61115 -238.61115 Loop time of 70.506 on 1 procs for 1000 steps with 2000 atoms Performance: 1.225 ns/day, 19.585 hours/ns, 14.183 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.058 | 70.058 | 70.058 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1629 | 0.1629 | 0.1629 | 0.0 | 0.23 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22974 | 0.22974 | 0.22974 | 0.0 | 0.33 Other | | 0.05551 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.21024e+06 ave 1.21024e+06 max 1.21024e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1210236 Ave neighs/atom = 605.118 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.579616421704, Press = -2.16032671664714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8223.1248 -8223.1248 -8288.2856 -8288.2856 252.17884 252.17884 23661.849 23661.849 -238.61115 -238.61115 20000 -8221.3764 -8221.3764 -8286.8533 -8286.8533 253.40228 253.40228 23666.857 23666.857 -362.80153 -362.80153 Loop time of 70.1093 on 1 procs for 1000 steps with 2000 atoms Performance: 1.232 ns/day, 19.475 hours/ns, 14.263 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.71 | 69.71 | 69.71 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16299 | 0.16299 | 0.16299 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22051 | 0.22051 | 0.22051 | 0.0 | 0.31 Other | | 0.01562 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20992e+06 ave 1.20992e+06 max 1.20992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209916 Ave neighs/atom = 604.958 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.550855304775, Press = 0.14951030511331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8221.3764 -8221.3764 -8286.8533 -8286.8533 253.40228 253.40228 23666.857 23666.857 -362.80153 -362.80153 21000 -8223.5864 -8223.5864 -8287.6417 -8287.6417 247.90076 247.90076 23649.363 23649.363 732.83531 732.83531 Loop time of 66.3347 on 1 procs for 1000 steps with 2000 atoms Performance: 1.302 ns/day, 18.426 hours/ns, 15.075 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.015 | 66.015 | 66.015 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.138 | 0.138 | 0.138 | 0.0 | 0.21 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14604 | 0.14604 | 0.14604 | 0.0 | 0.22 Other | | 0.03544 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.21029e+06 ave 1.21029e+06 max 1.21029e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1210290 Ave neighs/atom = 605.145 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.460574956698, Press = -2.55880353486696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8223.5864 -8223.5864 -8287.6417 -8287.6417 247.90076 247.90076 23649.363 23649.363 732.83531 732.83531 22000 -8224.7351 -8224.7351 -8289.1901 -8289.1901 249.44742 249.44742 23672.438 23672.438 -1100.8086 -1100.8086 Loop time of 65.6805 on 1 procs for 1000 steps with 2000 atoms Performance: 1.315 ns/day, 18.245 hours/ns, 15.225 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.13 | 65.13 | 65.13 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1827 | 0.1827 | 0.1827 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31175 | 0.31175 | 0.31175 | 0.0 | 0.47 Other | | 0.05579 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2108e+06 ave 1.2108e+06 max 1.2108e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1210802 Ave neighs/atom = 605.401 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.350858304537, Press = -0.729896726019117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8224.7351 -8224.7351 -8289.1901 -8289.1901 249.44742 249.44742 23672.438 23672.438 -1100.8086 -1100.8086 23000 -8220.9763 -8220.9763 -8286.8974 -8286.8974 255.12116 255.12116 23642.451 23642.451 1374.1028 1374.1028 Loop time of 63.2228 on 1 procs for 1000 steps with 2000 atoms Performance: 1.367 ns/day, 17.562 hours/ns, 15.817 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.775 | 62.775 | 62.775 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1822 | 0.1822 | 0.1822 | 0.0 | 0.29 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.25002 | 0.25002 | 0.25002 | 0.0 | 0.40 Other | | 0.01553 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.21005e+06 ave 1.21005e+06 max 1.21005e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1210050 Ave neighs/atom = 605.025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.422695406119, Press = -1.9191806612405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8220.9763 -8220.9763 -8286.8974 -8286.8974 255.12116 255.12116 23642.451 23642.451 1374.1028 1374.1028 24000 -8221.3771 -8221.3771 -8287.3482 -8287.3482 255.31507 255.31507 23680.142 23680.142 -1356.608 -1356.608 Loop time of 62.7096 on 1 procs for 1000 steps with 2000 atoms Performance: 1.378 ns/day, 17.419 hours/ns, 15.947 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.311 | 62.311 | 62.311 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16258 | 0.16258 | 0.16258 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22082 | 0.22082 | 0.22082 | 0.0 | 0.35 Other | | 0.01555 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2102e+06 ave 1.2102e+06 max 1.2102e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1210196 Ave neighs/atom = 605.098 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.434330243934, Press = -2.55264794555384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8221.3771 -8221.3771 -8287.3482 -8287.3482 255.31507 255.31507 23680.142 23680.142 -1356.608 -1356.608 25000 -8223.5078 -8223.5078 -8286.8733 -8286.8733 245.23094 245.23094 23639.624 23639.624 1493.7863 1493.7863 Loop time of 60.8087 on 1 procs for 1000 steps with 2000 atoms Performance: 1.421 ns/day, 16.891 hours/ns, 16.445 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.41 | 60.41 | 60.41 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15326 | 0.15326 | 0.15326 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17029 | 0.17029 | 0.17029 | 0.0 | 0.28 Other | | 0.07563 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20921e+06 ave 1.20921e+06 max 1.20921e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209212 Ave neighs/atom = 604.606 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.441182135571, Press = 1.50251989591763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8223.5078 -8223.5078 -8286.8733 -8286.8733 245.23094 245.23094 23639.624 23639.624 1493.7863 1493.7863 26000 -8222.9516 -8222.9516 -8287.9545 -8287.9545 251.5679 251.5679 23659.95 23659.95 -11.424697 -11.424697 Loop time of 58.8611 on 1 procs for 1000 steps with 2000 atoms Performance: 1.468 ns/day, 16.350 hours/ns, 16.989 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.474 | 58.474 | 58.474 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18224 | 0.18224 | 0.18224 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16923 | 0.16923 | 0.16923 | 0.0 | 0.29 Other | | 0.03553 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.21051e+06 ave 1.21051e+06 max 1.21051e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1210510 Ave neighs/atom = 605.255 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.443637725422, Press = -5.61282249355587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8222.9516 -8222.9516 -8287.9545 -8287.9545 251.5679 251.5679 23659.95 23659.95 -11.424697 -11.424697 27000 -8219.9323 -8219.9323 -8286.4029 -8286.4029 257.24787 257.24787 23670.248 23670.248 -428.10714 -428.10714 Loop time of 59.503 on 1 procs for 1000 steps with 2000 atoms Performance: 1.452 ns/day, 16.529 hours/ns, 16.806 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.055 | 59.055 | 59.055 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18266 | 0.18266 | 0.18266 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22988 | 0.22988 | 0.22988 | 0.0 | 0.39 Other | | 0.03567 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20985e+06 ave 1.20985e+06 max 1.20985e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209846 Ave neighs/atom = 604.923 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.483566891127, Press = -0.00237776419801753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8219.9323 -8219.9323 -8286.4029 -8286.4029 257.24787 257.24787 23670.248 23670.248 -428.10714 -428.10714 28000 -8223.5331 -8223.5331 -8289.4648 -8289.4648 255.16269 255.16269 23643.872 23643.872 895.50125 895.50125 Loop time of 58.7857 on 1 procs for 1000 steps with 2000 atoms Performance: 1.470 ns/day, 16.329 hours/ns, 17.011 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.428 | 58.428 | 58.428 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12192 | 0.12192 | 0.12192 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1601 | 0.1601 | 0.1601 | 0.0 | 0.27 Other | | 0.07542 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20916e+06 ave 1.20916e+06 max 1.20916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209164 Ave neighs/atom = 604.582 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.526295083041, Press = -1.96561075603193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8223.5331 -8223.5331 -8289.4648 -8289.4648 255.16269 255.16269 23643.872 23643.872 895.50125 895.50125 29000 -8221.9353 -8221.9353 -8288.1141 -8288.1141 256.11892 256.11892 23690.269 23690.269 -2143.174 -2143.174 Loop time of 60.291 on 1 procs for 1000 steps with 2000 atoms Performance: 1.433 ns/day, 16.748 hours/ns, 16.586 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.802 | 59.802 | 59.802 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14274 | 0.14274 | 0.14274 | 0.0 | 0.24 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.29083 | 0.29083 | 0.29083 | 0.0 | 0.48 Other | | 0.05568 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20983e+06 ave 1.20983e+06 max 1.20983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209830 Ave neighs/atom = 604.915 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.598671498845, Press = -1.37331115664907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8221.9353 -8221.9353 -8288.1141 -8288.1141 256.11892 256.11892 23690.269 23690.269 -2143.174 -2143.174 30000 -8224.9232 -8224.9232 -8288.8157 -8288.8157 247.27073 247.27073 23619.979 23619.979 2692.3401 2692.3401 Loop time of 57.9993 on 1 procs for 1000 steps with 2000 atoms Performance: 1.490 ns/day, 16.111 hours/ns, 17.242 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.571 | 57.571 | 57.571 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2025 | 0.2025 | 0.2025 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1904 | 0.1904 | 0.1904 | 0.0 | 0.33 Other | | 0.03561 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20869e+06 ave 1.20869e+06 max 1.20869e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208690 Ave neighs/atom = 604.345 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.544410044749, Press = 0.256222014517954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8224.9232 -8224.9232 -8288.8157 -8288.8157 247.27073 247.27073 23619.979 23619.979 2692.3401 2692.3401 31000 -8223.452 -8223.452 -8288.6516 -8288.6516 252.32916 252.32916 23695.266 23695.266 -2631.1434 -2631.1434 Loop time of 57.8901 on 1 procs for 1000 steps with 2000 atoms Performance: 1.492 ns/day, 16.081 hours/ns, 17.274 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.492 | 57.492 | 57.492 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19281 | 0.19281 | 0.19281 | 0.0 | 0.33 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16974 | 0.16974 | 0.16974 | 0.0 | 0.29 Other | | 0.03559 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2109e+06 ave 1.2109e+06 max 1.2109e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1210896 Ave neighs/atom = 605.448 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.501164466855, Press = -2.9840778318164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8223.452 -8223.452 -8288.6516 -8288.6516 252.32916 252.32916 23695.266 23695.266 -2631.1434 -2631.1434 32000 -8224.0257 -8224.0257 -8290.4746 -8290.4746 257.16389 257.16389 23635.116 23635.116 1444.4721 1444.4721 Loop time of 58.6805 on 1 procs for 1000 steps with 2000 atoms Performance: 1.472 ns/day, 16.300 hours/ns, 17.041 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.231 | 58.231 | 58.231 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20258 | 0.20258 | 0.20258 | 0.0 | 0.35 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.21083 | 0.21083 | 0.21083 | 0.0 | 0.36 Other | | 0.03555 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20868e+06 ave 1.20868e+06 max 1.20868e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208682 Ave neighs/atom = 604.341 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.409795182452, Press = 1.26934562323749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8224.0257 -8224.0257 -8290.4746 -8290.4746 257.16389 257.16389 23635.116 23635.116 1444.4721 1444.4721 33000 -8224.7165 -8224.7165 -8289.4202 -8289.4202 250.41025 250.41025 23661.851 23661.851 -394.50826 -394.50826 Loop time of 60.0777 on 1 procs for 1000 steps with 2000 atoms Performance: 1.438 ns/day, 16.688 hours/ns, 16.645 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.575 | 59.575 | 59.575 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2193 | 0.2193 | 0.2193 | 0.0 | 0.37 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.24797 | 0.24797 | 0.24797 | 0.0 | 0.41 Other | | 0.03549 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.21074e+06 ave 1.21074e+06 max 1.21074e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1210744 Ave neighs/atom = 605.372 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.372057158341, Press = -2.26591976079859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8224.7165 -8224.7165 -8289.4202 -8289.4202 250.41025 250.41025 23661.851 23661.851 -394.50826 -394.50826 34000 -8221.8256 -8221.8256 -8287.5284 -8287.5284 254.2764 254.2764 23663.29 23663.29 -145.66739 -145.66739 Loop time of 56.1446 on 1 procs for 1000 steps with 2000 atoms Performance: 1.539 ns/day, 15.596 hours/ns, 17.811 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.758 | 55.758 | 55.758 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22236 | 0.22236 | 0.22236 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14854 | 0.14854 | 0.14854 | 0.0 | 0.26 Other | | 0.01557 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20962e+06 ave 1.20962e+06 max 1.20962e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209622 Ave neighs/atom = 604.811 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.283777551271, Press = 0.335669777410974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8221.8256 -8221.8256 -8287.5284 -8287.5284 254.2764 254.2764 23663.29 23663.29 -145.66739 -145.66739 35000 -8224.3974 -8224.3974 -8288.2221 -8288.2221 247.00817 247.00817 23647.26 23647.26 802.6582 802.6582 Loop time of 52.1985 on 1 procs for 1000 steps with 2000 atoms Performance: 1.655 ns/day, 14.500 hours/ns, 19.158 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.761 | 51.761 | 51.761 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18213 | 0.18213 | 0.18213 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22004 | 0.22004 | 0.22004 | 0.0 | 0.42 Other | | 0.03547 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20954e+06 ave 1.20954e+06 max 1.20954e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209536 Ave neighs/atom = 604.768 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.282296138298, Press = -1.71384985857511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8224.3974 -8224.3974 -8288.2221 -8288.2221 247.00817 247.00817 23647.26 23647.26 802.6582 802.6582 36000 -8222.3818 -8222.3818 -8288.1616 -8288.1616 254.57496 254.57496 23681.36 23681.36 -1548.4534 -1548.4534 Loop time of 52.7768 on 1 procs for 1000 steps with 2000 atoms Performance: 1.637 ns/day, 14.660 hours/ns, 18.948 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.347 | 52.347 | 52.347 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12234 | 0.12234 | 0.12234 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27149 | 0.27149 | 0.27149 | 0.0 | 0.51 Other | | 0.03563 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2101e+06 ave 1.2101e+06 max 1.2101e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1210096 Ave neighs/atom = 605.048 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.271648722287, Press = 0.898292183849225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8222.3818 -8222.3818 -8288.1616 -8288.1616 254.57496 254.57496 23681.36 23681.36 -1548.4534 -1548.4534 37000 -8225.7762 -8225.7762 -8289.8001 -8289.8001 247.77943 247.77943 23606.687 23606.687 3476.6455 3476.6455 Loop time of 50.3203 on 1 procs for 1000 steps with 2000 atoms Performance: 1.717 ns/day, 13.978 hours/ns, 19.873 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.073 | 50.073 | 50.073 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10206 | 0.10206 | 0.10206 | 0.0 | 0.20 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11024 | 0.11024 | 0.11024 | 0.0 | 0.22 Other | | 0.0353 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20885e+06 ave 1.20885e+06 max 1.20885e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208852 Ave neighs/atom = 604.426 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.183634149382, Press = -2.58423466366601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8225.7762 -8225.7762 -8289.8001 -8289.8001 247.77943 247.77943 23606.687 23606.687 3476.6455 3476.6455 38000 -8220.5322 -8220.5322 -8286.0828 -8286.0828 253.6876 253.6876 23689.571 23689.571 -1832.7446 -1832.7446 Loop time of 48.8411 on 1 procs for 1000 steps with 2000 atoms Performance: 1.769 ns/day, 13.567 hours/ns, 20.475 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.425 | 48.425 | 48.425 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15047 | 0.15047 | 0.15047 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16966 | 0.16966 | 0.16966 | 0.0 | 0.35 Other | | 0.09574 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.21079e+06 ave 1.21079e+06 max 1.21079e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1210794 Ave neighs/atom = 605.397 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 23658.5554806618 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0