# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.855324894189835*${_u_distance} variable latticeconst_converted equal 2.855324894189835*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85532489418984 Lattice spacing in x,y,z = 2.85532 2.85532 2.85532 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000462055 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevHanSrolovitz_2003_Fe__MO_807997826449_000 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 23279.1219411147 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1219411147/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1219411147/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1219411147/(1*1*${_u_distance}) variable V0_metal equal 23279.1219411147/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23279.1219411147*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23279.1219411147 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8179.4585 -8179.4585 -8244.8702 -8244.8702 253.15 253.15 23279.122 23279.122 3001.2268 3001.2268 1000 -8110.6183 -8110.6183 -8170.9242 -8170.9242 233.39018 233.39018 23361.161 23361.161 -1160.7937 -1160.7937 Loop time of 16.9388 on 1 procs for 1000 steps with 2000 atoms Performance: 5.101 ns/day, 4.705 hours/ns, 59.036 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.468 | 16.468 | 16.468 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089039 | 0.089039 | 0.089039 | 0.0 | 0.53 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.30767 | 0.30767 | 0.30767 | 0.0 | 1.82 Other | | 0.07445 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8110.6183 -8110.6183 -8170.9242 -8170.9242 233.39018 233.39018 23361.161 23361.161 -1160.7937 -1160.7937 2000 -8110.1556 -8110.1556 -8178.893 -8178.893 266.02098 266.02098 23315.254 23315.254 1481.5555 1481.5555 Loop time of 18.8824 on 1 procs for 1000 steps with 2000 atoms Performance: 4.576 ns/day, 5.245 hours/ns, 52.959 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.364 | 18.364 | 18.364 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097062 | 0.097062 | 0.097062 | 0.0 | 0.51 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.38676 | 0.38676 | 0.38676 | 0.0 | 2.05 Other | | 0.03416 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277386 ave 277386 max 277386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277386 Ave neighs/atom = 138.693 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8110.1556 -8110.1556 -8178.893 -8178.893 266.02098 266.02098 23315.254 23315.254 1481.5555 1481.5555 3000 -8111.2536 -8111.2536 -8173.7556 -8173.7556 241.8893 241.8893 23390.591 23390.591 -3051.5355 -3051.5355 Loop time of 18.2338 on 1 procs for 1000 steps with 2000 atoms Performance: 4.738 ns/day, 5.065 hours/ns, 54.843 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.855 | 17.855 | 17.855 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077644 | 0.077644 | 0.077644 | 0.0 | 0.43 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.26741 | 0.26741 | 0.26741 | 0.0 | 1.47 Other | | 0.03406 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276916 ave 276916 max 276916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276916 Ave neighs/atom = 138.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8111.2536 -8111.2536 -8173.7556 -8173.7556 241.8893 241.8893 23390.591 23390.591 -3051.5355 -3051.5355 4000 -8109.5666 -8109.5666 -8176.333 -8176.333 258.39301 258.39301 23357.411 23357.411 -1087.2257 -1087.2257 Loop time of 17.1932 on 1 procs for 1000 steps with 2000 atoms Performance: 5.025 ns/day, 4.776 hours/ns, 58.162 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.732 | 16.732 | 16.732 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13752 | 0.13752 | 0.13752 | 0.0 | 0.80 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30857 | 0.30857 | 0.30857 | 0.0 | 1.79 Other | | 0.01468 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276074 ave 276074 max 276074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276074 Ave neighs/atom = 138.037 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8109.5666 -8109.5666 -8176.333 -8176.333 258.39301 258.39301 23357.411 23357.411 -1087.2257 -1087.2257 5000 -8112.0711 -8112.0711 -8176.7815 -8176.7815 250.43576 250.43576 23327.155 23327.155 1179.8377 1179.8377 Loop time of 18.2917 on 1 procs for 1000 steps with 2000 atoms Performance: 4.723 ns/day, 5.081 hours/ns, 54.670 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.912 | 17.912 | 17.912 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13783 | 0.13783 | 0.13783 | 0.0 | 0.75 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20811 | 0.20811 | 0.20811 | 0.0 | 1.14 Other | | 0.03407 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276474 ave 276474 max 276474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276474 Ave neighs/atom = 138.237 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.450114578797, Press = 169.097179694329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8112.0711 -8112.0711 -8176.7815 -8176.7815 250.43576 250.43576 23327.155 23327.155 1179.8377 1179.8377 6000 -8109.3933 -8109.3933 -8175.8547 -8175.8547 257.21257 257.21257 23358.097 23358.097 -975.35052 -975.35052 Loop time of 18.7204 on 1 procs for 1000 steps with 2000 atoms Performance: 4.615 ns/day, 5.200 hours/ns, 53.418 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.255 | 18.255 | 18.255 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11744 | 0.11744 | 0.11744 | 0.0 | 0.63 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.33357 | 0.33357 | 0.33357 | 0.0 | 1.78 Other | | 0.01453 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276442 ave 276442 max 276442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276442 Ave neighs/atom = 138.221 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.423426990684, Press = 1.12846399000505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8109.3933 -8109.3933 -8175.8547 -8175.8547 257.21257 257.21257 23358.097 23358.097 -975.35052 -975.35052 7000 -8111.307 -8111.307 -8176.5917 -8176.5917 252.65873 252.65873 23341.106 23341.106 560.85137 560.85137 Loop time of 19.0606 on 1 procs for 1000 steps with 2000 atoms Performance: 4.533 ns/day, 5.295 hours/ns, 52.464 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.626 | 18.626 | 18.626 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077759 | 0.077759 | 0.077759 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32285 | 0.32285 | 0.32285 | 0.0 | 1.69 Other | | 0.03402 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276566 ave 276566 max 276566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276566 Ave neighs/atom = 138.283 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.516574838877, Press = -22.6656275050624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8111.307 -8111.307 -8176.5917 -8176.5917 252.65873 252.65873 23341.106 23341.106 560.85137 560.85137 8000 -8111.0162 -8111.0162 -8175.1216 -8175.1216 248.09476 248.09476 23304.407 23304.407 2635.1079 2635.1079 Loop time of 19.3564 on 1 procs for 1000 steps with 2000 atoms Performance: 4.464 ns/day, 5.377 hours/ns, 51.662 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.843 | 18.843 | 18.843 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15998 | 0.15998 | 0.15998 | 0.0 | 0.83 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29782 | 0.29782 | 0.29782 | 0.0 | 1.54 Other | | 0.05549 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276050 ave 276050 max 276050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276050 Ave neighs/atom = 138.025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.910612851058, Press = 11.7093400168662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8111.0162 -8111.0162 -8175.1216 -8175.1216 248.09476 248.09476 23304.407 23304.407 2635.1079 2635.1079 9000 -8107.8235 -8107.8235 -8173.6107 -8173.6107 254.60303 254.60303 23389.606 23389.606 -2740.5997 -2740.5997 Loop time of 17.6125 on 1 procs for 1000 steps with 2000 atoms Performance: 4.906 ns/day, 4.892 hours/ns, 56.778 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.287 | 17.287 | 17.287 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05784 | 0.05784 | 0.05784 | 0.0 | 0.33 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.25274 | 0.25274 | 0.25274 | 0.0 | 1.43 Other | | 0.01453 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277050 ave 277050 max 277050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277050 Ave neighs/atom = 138.525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.290217784895, Press = -2.04363057000114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8107.8235 -8107.8235 -8173.6107 -8173.6107 254.60303 254.60303 23389.606 23389.606 -2740.5997 -2740.5997 10000 -8111.868 -8111.868 -8176.8584 -8176.8584 251.51928 251.51928 23351.934 23351.934 -737.20431 -737.20431 Loop time of 22.8095 on 1 procs for 1000 steps with 2000 atoms Performance: 3.788 ns/day, 6.336 hours/ns, 43.841 timesteps/s 28.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.125 | 22.125 | 22.125 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13728 | 0.13728 | 0.13728 | 0.0 | 0.60 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.47327 | 0.47327 | 0.47327 | 0.0 | 2.07 Other | | 0.07415 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276378 ave 276378 max 276378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276378 Ave neighs/atom = 138.189 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.413945621921, Press = -11.0804342551276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8111.868 -8111.868 -8176.8584 -8176.8584 251.51928 251.51928 23351.934 23351.934 -737.20431 -737.20431 11000 -8112.2455 -8112.2455 -8175.9224 -8175.9224 246.43636 246.43636 23310.675 23310.675 2056.2184 2056.2184 Loop time of 23.6612 on 1 procs for 1000 steps with 2000 atoms Performance: 3.652 ns/day, 6.573 hours/ns, 42.263 timesteps/s 27.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.047 | 23.047 | 23.047 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18713 | 0.18713 | 0.18713 | 0.0 | 0.79 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.39295 | 0.39295 | 0.39295 | 0.0 | 1.66 Other | | 0.03407 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276268 ave 276268 max 276268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276268 Ave neighs/atom = 138.134 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.184874431371, Press = 4.05844034815763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8112.2455 -8112.2455 -8175.9224 -8175.9224 246.43636 246.43636 23310.675 23310.675 2056.2184 2056.2184 12000 -8110.7087 -8110.7087 -8174.6675 -8174.6675 247.52723 247.52723 23374.079 23374.079 -2337.5865 -2337.5865 Loop time of 22.4864 on 1 procs for 1000 steps with 2000 atoms Performance: 3.842 ns/day, 6.246 hours/ns, 44.471 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.01 | 22.01 | 22.01 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11763 | 0.11763 | 0.11763 | 0.0 | 0.52 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.25455 | 0.25455 | 0.25455 | 0.0 | 1.13 Other | | 0.1041 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276874 ave 276874 max 276874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276874 Ave neighs/atom = 138.437 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.303981309186, Press = 0.372846463937549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8110.7087 -8110.7087 -8174.6675 -8174.6675 247.52723 247.52723 23374.079 23374.079 -2337.5865 -2337.5865 13000 -8109.0744 -8109.0744 -8176.7602 -8176.7602 261.95114 261.95114 23342.748 23342.748 116.84407 116.84407 Loop time of 23.0667 on 1 procs for 1000 steps with 2000 atoms Performance: 3.746 ns/day, 6.407 hours/ns, 43.353 timesteps/s 27.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.542 | 22.542 | 22.542 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13662 | 0.13662 | 0.13662 | 0.0 | 0.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.37366 | 0.37366 | 0.37366 | 0.0 | 1.62 Other | | 0.01414 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276372 ave 276372 max 276372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276372 Ave neighs/atom = 138.186 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.401422928621, Press = -3.75446725510438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8109.0744 -8109.0744 -8176.7602 -8176.7602 261.95114 261.95114 23342.748 23342.748 116.84407 116.84407 14000 -8111.3742 -8111.3742 -8177.8508 -8177.8508 257.27143 257.27143 23340.584 23340.584 -60.465827 -60.465827 Loop time of 23.3488 on 1 procs for 1000 steps with 2000 atoms Performance: 3.700 ns/day, 6.486 hours/ns, 42.829 timesteps/s 27.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.945 | 22.945 | 22.945 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17686 | 0.17686 | 0.17686 | 0.0 | 0.76 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18243 | 0.18243 | 0.18243 | 0.0 | 0.78 Other | | 0.04461 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276298 ave 276298 max 276298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276298 Ave neighs/atom = 138.149 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.556471246876, Press = 2.46804767861645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8111.3742 -8111.3742 -8177.8508 -8177.8508 257.27143 257.27143 23340.584 23340.584 -60.465827 -60.465827 15000 -8107.5496 -8107.5496 -8173.9589 -8173.9589 257.0107 257.0107 23378.075 23378.075 -1737.9694 -1737.9694 Loop time of 23.1119 on 1 procs for 1000 steps with 2000 atoms Performance: 3.738 ns/day, 6.420 hours/ns, 43.268 timesteps/s 27.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.564 | 22.564 | 22.564 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15013 | 0.15013 | 0.15013 | 0.0 | 0.65 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.38337 | 0.38337 | 0.38337 | 0.0 | 1.66 Other | | 0.01441 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276496 ave 276496 max 276496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276496 Ave neighs/atom = 138.248 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.595642912242, Press = -3.8443624279975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8107.5496 -8107.5496 -8173.9589 -8173.9589 257.0107 257.0107 23378.075 23378.075 -1737.9694 -1737.9694 16000 -8111.4308 -8111.4308 -8176.6976 -8176.6976 252.58921 252.58921 23324.015 23324.015 1326.6442 1326.6442 Loop time of 22.4936 on 1 procs for 1000 steps with 2000 atoms Performance: 3.841 ns/day, 6.248 hours/ns, 44.457 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.147 | 22.147 | 22.147 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039029 | 0.039029 | 0.039029 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19188 | 0.19188 | 0.19188 | 0.0 | 0.85 Other | | 0.1153 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276308 ave 276308 max 276308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276308 Ave neighs/atom = 138.154 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.685439636791, Press = 0.468156451081308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8111.4308 -8111.4308 -8176.6976 -8176.6976 252.58921 252.58921 23324.015 23324.015 1326.6442 1326.6442 17000 -8108.6368 -8108.6368 -8174.627 -8174.627 255.38862 255.38862 23375.168 23375.168 -1880.8288 -1880.8288 Loop time of 23.6479 on 1 procs for 1000 steps with 2000 atoms Performance: 3.654 ns/day, 6.569 hours/ns, 42.287 timesteps/s 28.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.14 | 23.14 | 23.14 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20855 | 0.20855 | 0.20855 | 0.0 | 0.88 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23507 | 0.23507 | 0.23507 | 0.0 | 0.99 Other | | 0.06463 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276564 ave 276564 max 276564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276564 Ave neighs/atom = 138.282 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.606603240551, Press = -3.7880662533674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8108.6368 -8108.6368 -8174.627 -8174.627 255.38862 255.38862 23375.168 23375.168 -1880.8288 -1880.8288 18000 -8111.551 -8111.551 -8177.3587 -8177.3587 254.68258 254.68258 23283.717 23283.717 4035.5615 4035.5615 Loop time of 22.6481 on 1 procs for 1000 steps with 2000 atoms Performance: 3.815 ns/day, 6.291 hours/ns, 44.154 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.089 | 22.089 | 22.089 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20865 | 0.20865 | 0.20865 | 0.0 | 0.92 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29602 | 0.29602 | 0.29602 | 0.0 | 1.31 Other | | 0.05472 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276442 ave 276442 max 276442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276442 Ave neighs/atom = 138.221 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.784182702306, Press = 1.06373199294251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8111.551 -8111.551 -8177.3587 -8177.3587 254.68258 254.68258 23283.717 23283.717 4035.5615 4035.5615 19000 -8108.408 -8108.408 -8175.23 -8175.23 258.60833 258.60833 23371.74 23371.74 -1724.2534 -1724.2534 Loop time of 21.5822 on 1 procs for 1000 steps with 2000 atoms Performance: 4.003 ns/day, 5.995 hours/ns, 46.334 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.144 | 21.144 | 21.144 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055934 | 0.055934 | 0.055934 | 0.0 | 0.26 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.27864 | 0.27864 | 0.27864 | 0.0 | 1.29 Other | | 0.1039 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277114 ave 277114 max 277114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277114 Ave neighs/atom = 138.557 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.757064442846, Press = 2.35513183041982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8108.408 -8108.408 -8175.23 -8175.23 258.60833 258.60833 23371.74 23371.74 -1724.2534 -1724.2534 20000 -8111.3872 -8111.3872 -8177.8378 -8177.8378 257.17065 257.17065 23343.685 23343.685 -167.15324 -167.15324 Loop time of 21.9618 on 1 procs for 1000 steps with 2000 atoms Performance: 3.934 ns/day, 6.101 hours/ns, 45.534 timesteps/s 29.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.557 | 21.557 | 21.557 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087638 | 0.087638 | 0.087638 | 0.0 | 0.40 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.27335 | 0.27335 | 0.27335 | 0.0 | 1.24 Other | | 0.04388 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276266 ave 276266 max 276266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276266 Ave neighs/atom = 138.133 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.630893319079, Press = -3.97403524331086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8111.3872 -8111.3872 -8177.8378 -8177.8378 257.17065 257.17065 23343.685 23343.685 -167.15324 -167.15324 21000 -8111.6518 -8111.6518 -8176.7065 -8176.7065 251.76816 251.76816 23330.229 23330.229 623.14348 623.14348 Loop time of 21.0528 on 1 procs for 1000 steps with 2000 atoms Performance: 4.104 ns/day, 5.848 hours/ns, 47.500 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.415 | 20.415 | 20.415 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21799 | 0.21799 | 0.21799 | 0.0 | 1.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34443 | 0.34443 | 0.34443 | 0.0 | 1.64 Other | | 0.07532 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276412 ave 276412 max 276412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276412 Ave neighs/atom = 138.206 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.52735765467, Press = 0.418451582103571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8111.6518 -8111.6518 -8176.7065 -8176.7065 251.76816 251.76816 23330.229 23330.229 623.14348 623.14348 22000 -8109.6287 -8109.6287 -8176.2663 -8176.2663 257.89415 257.89415 23362.035 23362.035 -1186.6372 -1186.6372 Loop time of 21.2685 on 1 procs for 1000 steps with 2000 atoms Performance: 4.062 ns/day, 5.908 hours/ns, 47.018 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.661 | 20.661 | 20.661 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13815 | 0.13815 | 0.13815 | 0.0 | 0.65 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.39461 | 0.39461 | 0.39461 | 0.0 | 1.86 Other | | 0.07464 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276582 ave 276582 max 276582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276582 Ave neighs/atom = 138.291 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.382417895594, Press = 0.0612291882408384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8109.6287 -8109.6287 -8176.2663 -8176.2663 257.89415 257.89415 23362.035 23362.035 -1186.6372 -1186.6372 23000 -8110.9161 -8110.9161 -8176.5973 -8176.5973 254.19308 254.19308 23331.136 23331.136 1082.1596 1082.1596 Loop time of 21.5369 on 1 procs for 1000 steps with 2000 atoms Performance: 4.012 ns/day, 5.982 hours/ns, 46.432 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.882 | 20.882 | 20.882 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17427 | 0.17427 | 0.17427 | 0.0 | 0.81 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.42343 | 0.42343 | 0.42343 | 0.0 | 1.97 Other | | 0.05712 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276330 ave 276330 max 276330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276330 Ave neighs/atom = 138.165 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.300771065377, Press = -3.49180155627791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8110.9161 -8110.9161 -8176.5973 -8176.5973 254.19308 254.19308 23331.136 23331.136 1082.1596 1082.1596 24000 -8111.9478 -8111.9478 -8176.8045 -8176.8045 251.00206 251.00206 23316.294 23316.294 2034.0498 2034.0498 Loop time of 21.2102 on 1 procs for 1000 steps with 2000 atoms Performance: 4.074 ns/day, 5.892 hours/ns, 47.147 timesteps/s 30.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.855 | 20.855 | 20.855 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057729 | 0.057729 | 0.057729 | 0.0 | 0.27 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.28307 | 0.28307 | 0.28307 | 0.0 | 1.33 Other | | 0.01411 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276224 ave 276224 max 276224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276224 Ave neighs/atom = 138.112 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.226841663323, Press = 3.10395210746523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8111.9478 -8111.9478 -8176.8045 -8176.8045 251.00206 251.00206 23316.294 23316.294 2034.0498 2034.0498 25000 -8111.9959 -8111.9959 -8176.1922 -8176.1922 248.44607 248.44607 23373.136 23373.136 -2149.1629 -2149.1629 Loop time of 20.3964 on 1 procs for 1000 steps with 2000 atoms Performance: 4.236 ns/day, 5.666 hours/ns, 49.028 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.978 | 19.978 | 19.978 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14849 | 0.14849 | 0.14849 | 0.0 | 0.73 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2152 | 0.2152 | 0.2152 | 0.0 | 1.06 Other | | 0.05426 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276734 ave 276734 max 276734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276734 Ave neighs/atom = 138.367 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.220974236672, Press = -0.669095316323209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8111.9959 -8111.9959 -8176.1922 -8176.1922 248.44607 248.44607 23373.136 23373.136 -2149.1629 -2149.1629 26000 -8110.2229 -8110.2229 -8177.5298 -8177.5298 260.48469 260.48469 23345.592 23345.592 -371.77568 -371.77568 Loop time of 19.2309 on 1 procs for 1000 steps with 2000 atoms Performance: 4.493 ns/day, 5.342 hours/ns, 52.000 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.705 | 18.705 | 18.705 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11673 | 0.11673 | 0.11673 | 0.0 | 0.61 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.37523 | 0.37523 | 0.37523 | 0.0 | 1.95 Other | | 0.03412 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276022 ave 276022 max 276022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276022 Ave neighs/atom = 138.011 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.11222979133, Press = -2.84497875121714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8110.2229 -8110.2229 -8177.5298 -8177.5298 260.48469 260.48469 23345.592 23345.592 -371.77568 -371.77568 27000 -8114.5704 -8114.5704 -8177.9377 -8177.9377 245.23795 245.23795 23316.969 23316.969 1485.0874 1485.0874 Loop time of 18.8018 on 1 procs for 1000 steps with 2000 atoms Performance: 4.595 ns/day, 5.223 hours/ns, 53.186 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.436 | 18.436 | 18.436 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11738 | 0.11738 | 0.11738 | 0.0 | 0.62 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21403 | 0.21403 | 0.21403 | 0.0 | 1.14 Other | | 0.03445 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276262 ave 276262 max 276262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276262 Ave neighs/atom = 138.131 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.0575317597, Press = 1.860041166524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8114.5704 -8114.5704 -8177.9377 -8177.9377 245.23795 245.23795 23316.969 23316.969 1485.0874 1485.0874 28000 -8109.9567 -8109.9567 -8174.5499 -8174.5499 249.98245 249.98245 23397.501 23397.501 -3461.9804 -3461.9804 Loop time of 19.4049 on 1 procs for 1000 steps with 2000 atoms Performance: 4.452 ns/day, 5.390 hours/ns, 51.533 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.044 | 19.044 | 19.044 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12991 | 0.12991 | 0.12991 | 0.0 | 0.67 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21609 | 0.21609 | 0.21609 | 0.0 | 1.11 Other | | 0.01527 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276548 ave 276548 max 276548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276548 Ave neighs/atom = 138.274 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.984379376615, Press = -0.682720239943795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8109.9567 -8109.9567 -8174.5499 -8174.5499 249.98245 249.98245 23397.501 23397.501 -3461.9804 -3461.9804 29000 -8110.2379 -8110.2379 -8174.9144 -8174.9144 250.30489 250.30489 23320.709 23320.709 1615.6604 1615.6604 Loop time of 19.5454 on 1 procs for 1000 steps with 2000 atoms Performance: 4.420 ns/day, 5.429 hours/ns, 51.163 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.031 | 19.031 | 19.031 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22173 | 0.22173 | 0.22173 | 0.0 | 1.13 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25813 | 0.25813 | 0.25813 | 0.0 | 1.32 Other | | 0.03479 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275894 ave 275894 max 275894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275894 Ave neighs/atom = 137.947 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.962977699084, Press = -1.98494875795694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8110.2379 -8110.2379 -8174.9144 -8174.9144 250.30489 250.30489 23320.709 23320.709 1615.6604 1615.6604 30000 -8112.5086 -8112.5086 -8176.3582 -8176.3582 247.10429 247.10429 23329.468 23329.468 857.56388 857.56388 Loop time of 18.8451 on 1 procs for 1000 steps with 2000 atoms Performance: 4.585 ns/day, 5.235 hours/ns, 53.064 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.291 | 18.291 | 18.291 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12054 | 0.12054 | 0.12054 | 0.0 | 0.64 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38064 | 0.38064 | 0.38064 | 0.0 | 2.02 Other | | 0.05254 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276786 ave 276786 max 276786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276786 Ave neighs/atom = 138.393 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.906954404252, Press = 1.63472958855107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8112.5086 -8112.5086 -8176.3582 -8176.3582 247.10429 247.10429 23329.468 23329.468 857.56388 857.56388 31000 -8108.9476 -8108.9476 -8175.2704 -8175.2704 256.67622 256.67622 23336.288 23336.288 575.43047 575.43047 Loop time of 18.1012 on 1 procs for 1000 steps with 2000 atoms Performance: 4.773 ns/day, 5.028 hours/ns, 55.245 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.736 | 17.736 | 17.736 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03706 | 0.03706 | 0.03706 | 0.0 | 0.20 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.29342 | 0.29342 | 0.29342 | 0.0 | 1.62 Other | | 0.03426 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276566 ave 276566 max 276566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276566 Ave neighs/atom = 138.283 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.890130285672, Press = -0.376486950584335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8108.9476 -8108.9476 -8175.2704 -8175.2704 256.67622 256.67622 23336.288 23336.288 575.43047 575.43047 32000 -8111.4835 -8111.4835 -8175.2702 -8175.2702 246.86114 246.86114 23375.179 23375.179 -2370.1983 -2370.1983 Loop time of 17.6429 on 1 procs for 1000 steps with 2000 atoms Performance: 4.897 ns/day, 4.901 hours/ns, 56.680 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.233 | 17.233 | 17.233 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10079 | 0.10079 | 0.10079 | 0.0 | 0.57 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23449 | 0.23449 | 0.23449 | 0.0 | 1.33 Other | | 0.07442 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276846 ave 276846 max 276846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276846 Ave neighs/atom = 138.423 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.881952952168, Press = 1.279767738284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8111.4835 -8111.4835 -8175.2702 -8175.2702 246.86114 246.86114 23375.179 23375.179 -2370.1983 -2370.1983 33000 -8107.8889 -8107.8889 -8175.0699 -8175.0699 259.99727 259.99727 23341.902 23341.902 372.61595 372.61595 Loop time of 17.2578 on 1 procs for 1000 steps with 2000 atoms Performance: 5.006 ns/day, 4.794 hours/ns, 57.945 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.942 | 16.942 | 16.942 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069319 | 0.069319 | 0.069319 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19079 | 0.19079 | 0.19079 | 0.0 | 1.11 Other | | 0.05522 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276308 ave 276308 max 276308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276308 Ave neighs/atom = 138.154 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.909013671226, Press = -3.90717400731297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8107.8889 -8107.8889 -8175.0699 -8175.0699 259.99727 259.99727 23341.902 23341.902 372.61595 372.61595 34000 -8111.9492 -8111.9492 -8176.358 -8176.358 249.26865 249.26865 23312.437 23312.437 1894.1627 1894.1627 Loop time of 16.9207 on 1 procs for 1000 steps with 2000 atoms Performance: 5.106 ns/day, 4.700 hours/ns, 59.099 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.518 | 16.518 | 16.518 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0498 | 0.0498 | 0.0498 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25721 | 0.25721 | 0.25721 | 0.0 | 1.52 Other | | 0.096 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276552 ave 276552 max 276552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276552 Ave neighs/atom = 138.276 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.986923570736, Press = 1.44187249772715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8111.9492 -8111.9492 -8176.358 -8176.358 249.26865 249.26865 23312.437 23312.437 1894.1627 1894.1627 35000 -8109.1882 -8109.1882 -8176.1417 -8176.1417 259.11691 259.11691 23374.39 23374.39 -2029.2135 -2029.2135 Loop time of 18.1016 on 1 procs for 1000 steps with 2000 atoms Performance: 4.773 ns/day, 5.028 hours/ns, 55.244 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.799 | 17.799 | 17.799 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056522 | 0.056522 | 0.056522 | 0.0 | 0.31 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.2122 | 0.2122 | 0.2122 | 0.0 | 1.17 Other | | 0.03402 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277088 ave 277088 max 277088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277088 Ave neighs/atom = 138.544 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.028663850967, Press = 0.454835633484367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8109.1882 -8109.1882 -8176.1417 -8176.1417 259.11691 259.11691 23374.39 23374.39 -2029.2135 -2029.2135 36000 -8110.9591 -8110.9591 -8175.505 -8175.505 249.79931 249.79931 23334.244 23334.244 549.97545 549.97545 Loop time of 18.7671 on 1 procs for 1000 steps with 2000 atoms Performance: 4.604 ns/day, 5.213 hours/ns, 53.285 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.344 | 18.344 | 18.344 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13699 | 0.13699 | 0.13699 | 0.0 | 0.73 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.25222 | 0.25222 | 0.25222 | 0.0 | 1.34 Other | | 0.03422 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276084 ave 276084 max 276084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276084 Ave neighs/atom = 138.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.03847183596, Press = -2.68092342066985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8110.9591 -8110.9591 -8175.505 -8175.505 249.79931 249.79931 23334.244 23334.244 549.97545 549.97545 37000 -8110.3029 -8110.3029 -8176.416 -8176.416 255.86474 255.86474 23314.27 23314.27 1969.9946 1969.9946 Loop time of 20.3349 on 1 procs for 1000 steps with 2000 atoms Performance: 4.249 ns/day, 5.649 hours/ns, 49.177 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.7 | 19.7 | 19.7 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19684 | 0.19684 | 0.19684 | 0.0 | 0.97 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.38422 | 0.38422 | 0.38422 | 0.0 | 1.89 Other | | 0.05372 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276798 ave 276798 max 276798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276798 Ave neighs/atom = 138.399 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.074048686503, Press = 1.23758341060352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8110.3029 -8110.3029 -8176.416 -8176.416 255.86474 255.86474 23314.27 23314.27 1969.9946 1969.9946 38000 -8109.246 -8109.246 -8176.0101 -8176.0101 258.38422 258.38422 23374.385 23374.385 -1892.4879 -1892.4879 Loop time of 20.3401 on 1 procs for 1000 steps with 2000 atoms Performance: 4.248 ns/day, 5.650 hours/ns, 49.164 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.807 | 19.807 | 19.807 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096539 | 0.096539 | 0.096539 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.35267 | 0.35267 | 0.35267 | 0.0 | 1.73 Other | | 0.08424 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276820 ave 276820 max 276820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276820 Ave neighs/atom = 138.41 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.065135595581, Press = 0.810891148354523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8109.246 -8109.246 -8176.0101 -8176.0101 258.38422 258.38422 23374.385 23374.385 -1892.4879 -1892.4879 39000 -8112.8406 -8112.8406 -8177.6503 -8177.6503 250.81995 250.81995 23342.953 23342.953 -226.79435 -226.79435 Loop time of 19.5416 on 1 procs for 1000 steps with 2000 atoms Performance: 4.421 ns/day, 5.428 hours/ns, 51.173 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.909 | 18.909 | 18.909 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17677 | 0.17677 | 0.17677 | 0.0 | 0.90 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.44169 | 0.44169 | 0.44169 | 0.0 | 2.26 Other | | 0.01392 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276434 ave 276434 max 276434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276434 Ave neighs/atom = 138.217 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.00617780549, Press = -1.37279025460026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8112.8406 -8112.8406 -8177.6503 -8177.6503 250.81995 250.81995 23342.953 23342.953 -226.79435 -226.79435 40000 -8111.5645 -8111.5645 -8176.2813 -8176.2813 250.46093 250.46093 23312.863 23312.863 1997.8429 1997.8429 Loop time of 18.9552 on 1 procs for 1000 steps with 2000 atoms Performance: 4.558 ns/day, 5.265 hours/ns, 52.756 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.632 | 18.632 | 18.632 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13722 | 0.13722 | 0.13722 | 0.0 | 0.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17202 | 0.17202 | 0.17202 | 0.0 | 0.91 Other | | 0.01425 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276350 ave 276350 max 276350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276350 Ave neighs/atom = 138.175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.985892119459, Press = 0.485094539564174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8111.5645 -8111.5645 -8176.2813 -8176.2813 250.46093 250.46093 23312.863 23312.863 1997.8429 1997.8429 41000 -8106.3985 -8106.3985 -8173.7431 -8173.7431 260.63032 260.63032 23366.802 23366.802 -1375.9045 -1375.9045 Loop time of 18.889 on 1 procs for 1000 steps with 2000 atoms Performance: 4.574 ns/day, 5.247 hours/ns, 52.941 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.484 | 18.484 | 18.484 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097843 | 0.097843 | 0.097843 | 0.0 | 0.52 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.29258 | 0.29258 | 0.29258 | 0.0 | 1.55 Other | | 0.01426 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5470 ave 5470 max 5470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276772 ave 276772 max 276772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276772 Ave neighs/atom = 138.386 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.005950375449, Press = 0.84500572921967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8106.3985 -8106.3985 -8173.7431 -8173.7431 260.63032 260.63032 23366.802 23366.802 -1375.9045 -1375.9045 42000 -8111.5371 -8111.5371 -8176.4444 -8176.4444 251.19818 251.19818 23336.95 23336.95 132.21686 132.21686 Loop time of 18.8651 on 1 procs for 1000 steps with 2000 atoms Performance: 4.580 ns/day, 5.240 hours/ns, 53.008 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.322 | 18.322 | 18.322 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1365 | 0.1365 | 0.1365 | 0.0 | 0.72 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.37272 | 0.37272 | 0.37272 | 0.0 | 1.98 Other | | 0.03379 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276568 ave 276568 max 276568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276568 Ave neighs/atom = 138.284 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.066227026227, Press = -2.54858372022957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8111.5371 -8111.5371 -8176.4444 -8176.4444 251.19818 251.19818 23336.95 23336.95 132.21686 132.21686 43000 -8107.0131 -8107.0131 -8173.8747 -8173.8747 258.76123 258.76123 23301.538 23301.538 2845.8793 2845.8793 Loop time of 18.7209 on 1 procs for 1000 steps with 2000 atoms Performance: 4.615 ns/day, 5.200 hours/ns, 53.416 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.241 | 18.241 | 18.241 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13333 | 0.13333 | 0.13333 | 0.0 | 0.71 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.33273 | 0.33273 | 0.33273 | 0.0 | 1.78 Other | | 0.01367 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276598 ave 276598 max 276598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276598 Ave neighs/atom = 138.299 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.099800371347, Press = 1.69005879890169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8107.0131 -8107.0131 -8173.8747 -8173.8747 258.76123 258.76123 23301.538 23301.538 2845.8793 2845.8793 44000 -8113.111 -8113.111 -8176.9455 -8176.9455 247.04611 247.04611 23352.097 23352.097 -849.32636 -849.32636 Loop time of 18.7007 on 1 procs for 1000 steps with 2000 atoms Performance: 4.620 ns/day, 5.195 hours/ns, 53.474 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.178 | 18.178 | 18.178 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15659 | 0.15659 | 0.15659 | 0.0 | 0.84 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.35202 | 0.35202 | 0.35202 | 0.0 | 1.88 Other | | 0.01367 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277244 ave 277244 max 277244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277244 Ave neighs/atom = 138.622 Neighbor list builds = 0 Dangerous builds = 0 if "${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 23343.2196569328 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0