# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.147199973464012*${_u_distance} variable latticeconst_converted equal 3.147199973464012*1 lattice bcc ${latticeconst_converted} lattice bcc 3.14719997346401 Lattice spacing in x,y,z = 3.1472 3.1472 3.1472 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.472 31.472 31.472) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.0203481 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style kim EAM_MagneticCubic_DerletNguyenDudarev_2007_Mo__MO_424746498193_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Mo mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31172.5992775416 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31172.5992775416/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31172.5992775416/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31172.5992775416/(1*1*${_u_distance}) variable V0_metal equal 31172.5992775416/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31172.5992775416*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31172.5992775416 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.2447 ghost atom cutoff = 6.2447 binsize = 3.12235, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.2447 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13569.421 -13569.421 -13640 -13640 273.15 273.15 31172.599 31172.599 2418.3731 2418.3731 1000 -13503.064 -13503.064 -13572.29 -13572.29 267.91146 267.91146 31148.112 31148.112 1481.0546 1481.0546 Loop time of 8.01085 on 1 procs for 1000 steps with 2000 atoms Performance: 10.785 ns/day, 2.225 hours/ns, 124.831 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 | 7.6195 | 7.6195 | 7.6195 | 0.0 | 95.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038799 | 0.038799 | 0.038799 | 0.0 | 0.48 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.32218 | 0.32218 | 0.32218 | 0.0 | 4.02 Other | | 0.0303 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13503.064 -13503.064 -13572.29 -13572.29 267.91146 267.91146 31148.112 31148.112 1481.0546 1481.0546 2000 -13498.272 -13498.272 -13571.656 -13571.656 284.00366 284.00366 31170.284 31170.284 -840.4158 -840.4158 Loop time of 8.97093 on 1 procs for 1000 steps with 2000 atoms Performance: 9.631 ns/day, 2.492 hours/ns, 111.471 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6421 | 8.6421 | 8.6421 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059895 | 0.059895 | 0.059895 | 0.0 | 0.67 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.21837 | 0.21837 | 0.21837 | 0.0 | 2.43 Other | | 0.05051 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3098 ave 3098 max 3098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118390 ave 118390 max 118390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118390 Ave neighs/atom = 59.195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13498.272 -13498.272 -13571.656 -13571.656 284.00366 284.00366 31170.284 31170.284 -840.4158 -840.4158 3000 -13503.263 -13503.263 -13574.51 -13574.51 275.73193 275.73193 31155.87 31155.87 956.17647 956.17647 Loop time of 9.05646 on 1 procs for 1000 steps with 2000 atoms Performance: 9.540 ns/day, 2.516 hours/ns, 110.418 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6833 | 8.6833 | 8.6833 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059757 | 0.059757 | 0.059757 | 0.0 | 0.66 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.30275 | 0.30275 | 0.30275 | 0.0 | 3.34 Other | | 0.01059 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3034 ave 3034 max 3034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118312 ave 118312 max 118312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118312 Ave neighs/atom = 59.156 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13503.263 -13503.263 -13574.51 -13574.51 275.73193 275.73193 31155.87 31155.87 956.17647 956.17647 4000 -13498.319 -13498.319 -13570.431 -13570.431 279.08449 279.08449 31136.957 31136.957 2023.9285 2023.9285 Loop time of 8.97325 on 1 procs for 1000 steps with 2000 atoms Performance: 9.629 ns/day, 2.493 hours/ns, 111.442 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6014 | 8.6014 | 8.6014 | 0.0 | 95.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07969 | 0.07969 | 0.07969 | 0.0 | 0.89 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26175 | 0.26175 | 0.26175 | 0.0 | 2.92 Other | | 0.03038 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3055 ave 3055 max 3055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118334 ave 118334 max 118334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118334 Ave neighs/atom = 59.167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13498.319 -13498.319 -13570.431 -13570.431 279.08449 279.08449 31136.957 31136.957 2023.9285 2023.9285 5000 -13502.767 -13502.767 -13573.021 -13573.021 271.89107 271.89107 31156.531 31156.531 844.30142 844.30142 Loop time of 9.0277 on 1 procs for 1000 steps with 2000 atoms Performance: 9.571 ns/day, 2.508 hours/ns, 110.770 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6837 | 8.6837 | 8.6837 | 0.0 | 96.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039835 | 0.039835 | 0.039835 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26367 | 0.26367 | 0.26367 | 0.0 | 2.92 Other | | 0.04051 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3066 ave 3066 max 3066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118412 ave 118412 max 118412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118412 Ave neighs/atom = 59.206 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 269.851958577388, Press = 27.0857750901112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13502.767 -13502.767 -13573.021 -13573.021 271.89107 271.89107 31156.531 31156.531 844.30142 844.30142 6000 -13498.336 -13498.336 -13570.215 -13570.215 278.18122 278.18122 31172.072 31172.072 -1107.1773 -1107.1773 Loop time of 8.93332 on 1 procs for 1000 steps with 2000 atoms Performance: 9.672 ns/day, 2.481 hours/ns, 111.940 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.608 | 8.608 | 8.608 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019516 | 0.019516 | 0.019516 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23528 | 0.23528 | 0.23528 | 0.0 | 2.63 Other | | 0.07046 | | | 0.79 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3039 ave 3039 max 3039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118328 ave 118328 max 118328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118328 Ave neighs/atom = 59.164 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.405119801738, Press = 38.0120038146443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13498.336 -13498.336 -13570.215 -13570.215 278.18122 278.18122 31172.072 31172.072 -1107.1773 -1107.1773 7000 -13502.039 -13502.039 -13572.868 -13572.868 274.11293 274.11293 31179.88 31179.88 -2058.6462 -2058.6462 Loop time of 8.99593 on 1 procs for 1000 steps with 2000 atoms Performance: 9.604 ns/day, 2.499 hours/ns, 111.161 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5604 | 8.5604 | 8.5604 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079945 | 0.079945 | 0.079945 | 0.0 | 0.89 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.30508 | 0.30508 | 0.30508 | 0.0 | 3.39 Other | | 0.05045 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3064 ave 3064 max 3064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118378 ave 118378 max 118378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118378 Ave neighs/atom = 59.189 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.232850884351, Press = 16.2523638949935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13502.039 -13502.039 -13572.868 -13572.868 274.11293 274.11293 31179.88 31179.88 -2058.6462 -2058.6462 8000 -13498.885 -13498.885 -13569.949 -13569.949 275.02663 275.02663 31188.116 31188.116 -2990.8498 -2990.8498 Loop time of 8.94891 on 1 procs for 1000 steps with 2000 atoms Performance: 9.655 ns/day, 2.486 hours/ns, 111.745 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6394 | 8.6394 | 8.6394 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059521 | 0.059521 | 0.059521 | 0.0 | 0.67 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.23964 | 0.23964 | 0.23964 | 0.0 | 2.68 Other | | 0.01032 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3062 ave 3062 max 3062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118344 ave 118344 max 118344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118344 Ave neighs/atom = 59.172 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.120282431741, Press = 6.87586424210724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13498.885 -13498.885 -13569.949 -13569.949 275.02663 275.02663 31188.116 31188.116 -2990.8498 -2990.8498 9000 -13501.406 -13501.406 -13572.072 -13572.072 273.48513 273.48513 31181.756 31181.756 -1534.9383 -1534.9383 Loop time of 9.0204 on 1 procs for 1000 steps with 2000 atoms Performance: 9.578 ns/day, 2.506 hours/ns, 110.860 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.685 | 8.685 | 8.685 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059579 | 0.059579 | 0.059579 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2654 | 0.2654 | 0.2654 | 0.0 | 2.94 Other | | 0.0104 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3031 ave 3031 max 3031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118412 ave 118412 max 118412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118412 Ave neighs/atom = 59.206 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.311331343799, Press = 7.7142732897636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13501.406 -13501.406 -13572.072 -13572.072 273.48513 273.48513 31181.756 31181.756 -1534.9383 -1534.9383 10000 -13497.144 -13497.144 -13570.318 -13570.318 283.18988 283.18988 31189.065 31189.065 -3127.2873 -3127.2873 Loop time of 9.01871 on 1 procs for 1000 steps with 2000 atoms Performance: 9.580 ns/day, 2.505 hours/ns, 110.881 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6471 | 8.6471 | 8.6471 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039644 | 0.039644 | 0.039644 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.32154 | 0.32154 | 0.32154 | 0.0 | 3.57 Other | | 0.0104 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3071 ave 3071 max 3071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118288 ave 118288 max 118288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118288 Ave neighs/atom = 59.144 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.543274940066, Press = -12.9749813836258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13497.144 -13497.144 -13570.318 -13570.318 283.18988 283.18988 31189.065 31189.065 -3127.2873 -3127.2873 11000 -13501.444 -13501.444 -13571.497 -13571.497 271.11385 271.11385 31161.533 31161.533 -152.09767 -152.09767 Loop time of 9.02881 on 1 procs for 1000 steps with 2000 atoms Performance: 9.569 ns/day, 2.508 hours/ns, 110.757 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7135 | 8.7135 | 8.7135 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059745 | 0.059745 | 0.059745 | 0.0 | 0.66 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22512 | 0.22512 | 0.22512 | 0.0 | 2.49 Other | | 0.0304 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3070 ave 3070 max 3070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118234 ave 118234 max 118234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118234 Ave neighs/atom = 59.117 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.422360735547, Press = -1.89400539359089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13501.444 -13501.444 -13571.497 -13571.497 271.11385 271.11385 31161.533 31161.533 -152.09767 -152.09767 12000 -13499.188 -13499.188 -13571.516 -13571.516 279.91844 279.91844 31154.752 31154.752 999.33921 999.33921 Loop time of 8.63004 on 1 procs for 1000 steps with 2000 atoms Performance: 10.012 ns/day, 2.397 hours/ns, 115.874 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2153 | 8.2153 | 8.2153 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11986 | 0.11986 | 0.11986 | 0.0 | 1.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28459 | 0.28459 | 0.28459 | 0.0 | 3.30 Other | | 0.01025 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3065 ave 3065 max 3065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118386 ave 118386 max 118386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118386 Ave neighs/atom = 59.193 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.300581234225, Press = 5.44051654014489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13499.188 -13499.188 -13571.516 -13571.516 279.91844 279.91844 31154.752 31154.752 999.33921 999.33921 13000 -13502.696 -13502.696 -13571.121 -13571.121 264.81339 264.81339 31158.629 31158.629 210.34883 210.34883 Loop time of 8.69959 on 1 procs for 1000 steps with 2000 atoms Performance: 9.932 ns/day, 2.417 hours/ns, 114.948 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3611 | 8.3611 | 8.3611 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079874 | 0.079874 | 0.079874 | 0.0 | 0.92 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20811 | 0.20811 | 0.20811 | 0.0 | 2.39 Other | | 0.05052 | | | 0.58 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3074 ave 3074 max 3074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118286 ave 118286 max 118286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118286 Ave neighs/atom = 59.143 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.224450402599, Press = 4.65965124853856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13502.696 -13502.696 -13571.121 -13571.121 264.81339 264.81339 31158.629 31158.629 210.34883 210.34883 14000 -13502.808 -13502.808 -13571.124 -13571.124 264.38922 264.38922 31118.483 31118.483 4153.7806 4153.7806 Loop time of 8.40118 on 1 procs for 1000 steps with 2000 atoms Performance: 10.284 ns/day, 2.334 hours/ns, 119.031 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1069 | 8.1069 | 8.1069 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039574 | 0.039574 | 0.039574 | 0.0 | 0.47 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22404 | 0.22404 | 0.22404 | 0.0 | 2.67 Other | | 0.03069 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3060 ave 3060 max 3060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118402 ave 118402 max 118402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118402 Ave neighs/atom = 59.201 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.083084166386, Press = 3.26304512326568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13502.808 -13502.808 -13571.124 -13571.124 264.38922 264.38922 31118.483 31118.483 4153.7806 4153.7806 15000 -13498.727 -13498.727 -13568.557 -13568.557 270.25062 270.25062 31149.785 31149.785 800.11914 800.11914 Loop time of 8.9871 on 1 procs for 1000 steps with 2000 atoms Performance: 9.614 ns/day, 2.496 hours/ns, 111.271 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.729 | 8.729 | 8.729 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020113 | 0.020113 | 0.020113 | 0.0 | 0.22 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.20706 | 0.20706 | 0.20706 | 0.0 | 2.30 Other | | 0.03084 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3081 ave 3081 max 3081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118642 ave 118642 max 118642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118642 Ave neighs/atom = 59.321 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.815459866341, Press = 2.83986287835664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13498.727 -13498.727 -13568.557 -13568.557 270.25062 270.25062 31149.785 31149.785 800.11914 800.11914 16000 -13502.859 -13502.859 -13572.941 -13572.941 271.2269 271.2269 31173.213 31173.213 -1528.3695 -1528.3695 Loop time of 8.45225 on 1 procs for 1000 steps with 2000 atoms Performance: 10.222 ns/day, 2.348 hours/ns, 118.312 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2171 | 8.2171 | 8.2171 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0398 | 0.0398 | 0.0398 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16484 | 0.16484 | 0.16484 | 0.0 | 1.95 Other | | 0.03052 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3099 ave 3099 max 3099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118468 ave 118468 max 118468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118468 Ave neighs/atom = 59.234 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.873193273474, Press = 1.92195505692949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13502.859 -13502.859 -13572.941 -13572.941 271.2269 271.2269 31173.213 31173.213 -1528.3695 -1528.3695 17000 -13499.003 -13499.003 -13571.336 -13571.336 279.93548 279.93548 31159.793 31159.793 99.997234 99.997234 Loop time of 7.85253 on 1 procs for 1000 steps with 2000 atoms Performance: 11.003 ns/day, 2.181 hours/ns, 127.348 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6187 | 7.6187 | 7.6187 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0595 | 0.0595 | 0.0595 | 0.0 | 0.76 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16414 | 0.16414 | 0.16414 | 0.0 | 2.09 Other | | 0.01015 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3041 ave 3041 max 3041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118266 ave 118266 max 118266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118266 Ave neighs/atom = 59.133 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.953391773938, Press = 3.97840097852236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13499.003 -13499.003 -13571.336 -13571.336 279.93548 279.93548 31159.793 31159.793 99.997234 99.997234 18000 -13500.235 -13500.235 -13570.425 -13570.425 271.6391 271.6391 31161.147 31161.147 -190.03632 -190.03632 Loop time of 7.85438 on 1 procs for 1000 steps with 2000 atoms Performance: 11.000 ns/day, 2.182 hours/ns, 127.318 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5247 | 7.5247 | 7.5247 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095998 | 0.095998 | 0.095998 | 0.0 | 1.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2034 | 0.2034 | 0.2034 | 0.0 | 2.59 Other | | 0.03021 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3065 ave 3065 max 3065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118360 ave 118360 max 118360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118360 Ave neighs/atom = 59.18 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.944232395419, Press = 2.36847996788747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13500.235 -13500.235 -13570.425 -13570.425 271.6391 271.6391 31161.147 31161.147 -190.03632 -190.03632 19000 -13502.454 -13502.454 -13572.221 -13572.221 270.00593 270.00593 31153.261 31153.261 920.55758 920.55758 Loop time of 7.57566 on 1 procs for 1000 steps with 2000 atoms Performance: 11.405 ns/day, 2.104 hours/ns, 132.002 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3097 | 7.3097 | 7.3097 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019509 | 0.019509 | 0.019509 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21604 | 0.21604 | 0.21604 | 0.0 | 2.85 Other | | 0.03036 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3078 ave 3078 max 3078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118404 ave 118404 max 118404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118404 Ave neighs/atom = 59.202 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.08091474189, Press = 3.79276033769099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13502.454 -13502.454 -13572.221 -13572.221 270.00593 270.00593 31153.261 31153.261 920.55758 920.55758 20000 -13499.326 -13499.326 -13571.717 -13571.717 280.16089 280.16089 31153.57 31153.57 878.20515 878.20515 Loop time of 7.43198 on 1 procs for 1000 steps with 2000 atoms Performance: 11.625 ns/day, 2.064 hours/ns, 134.554 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1502 | 7.1502 | 7.1502 | 0.0 | 96.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039529 | 0.039529 | 0.039529 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23205 | 0.23205 | 0.23205 | 0.0 | 3.12 Other | | 0.01021 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3096 ave 3096 max 3096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118416 ave 118416 max 118416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118416 Ave neighs/atom = 59.208 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.003505213408, Press = 3.96060696444592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13499.326 -13499.326 -13571.717 -13571.717 280.16089 280.16089 31153.57 31153.57 878.20515 878.20515 21000 -13500.259 -13500.259 -13571.549 -13571.549 275.89979 275.89979 31123.458 31123.458 4353.8411 4353.8411 Loop time of 8.15342 on 1 procs for 1000 steps with 2000 atoms Performance: 10.597 ns/day, 2.265 hours/ns, 122.648 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.959 | 7.959 | 7.959 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019775 | 0.019775 | 0.019775 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16437 | 0.16437 | 0.16437 | 0.0 | 2.02 Other | | 0.0103 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3096 ave 3096 max 3096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118472 ave 118472 max 118472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118472 Ave neighs/atom = 59.236 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.030316164774, Press = 4.41440275233616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13500.259 -13500.259 -13571.549 -13571.549 275.89979 275.89979 31123.458 31123.458 4353.8411 4353.8411 22000 -13501.253 -13501.253 -13569.861 -13569.861 265.5198 265.5198 31123.421 31123.421 4183.5791 4183.5791 Loop time of 7.80686 on 1 procs for 1000 steps with 2000 atoms Performance: 11.067 ns/day, 2.169 hours/ns, 128.092 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5522 | 7.5522 | 7.5522 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059728 | 0.059728 | 0.059728 | 0.0 | 0.77 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18454 | 0.18454 | 0.18454 | 0.0 | 2.36 Other | | 0.0104 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3087 ave 3087 max 3087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118528 ave 118528 max 118528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118528 Ave neighs/atom = 59.264 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.147577184398, Press = 2.47780825607098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13501.253 -13501.253 -13569.861 -13569.861 265.5198 265.5198 31123.421 31123.421 4183.5791 4183.5791 23000 -13498.998 -13498.998 -13570.235 -13570.235 275.69665 275.69665 31139.035 31139.035 1745.9166 1745.9166 Loop time of 7.6382 on 1 procs for 1000 steps with 2000 atoms Performance: 11.312 ns/day, 2.122 hours/ns, 130.921 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.374 | 7.374 | 7.374 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019607 | 0.019607 | 0.019607 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19428 | 0.19428 | 0.19428 | 0.0 | 2.54 Other | | 0.05033 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3098 ave 3098 max 3098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118536 ave 118536 max 118536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118536 Ave neighs/atom = 59.268 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.135183512358, Press = 2.33578542563168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13498.998 -13498.998 -13570.235 -13570.235 275.69665 275.69665 31139.035 31139.035 1745.9166 1745.9166 24000 -13504.457 -13504.457 -13573.07 -13573.07 265.53883 265.53883 31139.046 31139.046 2484.4083 2484.4083 Loop time of 7.97462 on 1 procs for 1000 steps with 2000 atoms Performance: 10.834 ns/day, 2.215 hours/ns, 125.398 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7196 | 7.7196 | 7.7196 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019782 | 0.019782 | 0.019782 | 0.0 | 0.25 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.22498 | 0.22498 | 0.22498 | 0.0 | 2.82 Other | | 0.01023 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3104 ave 3104 max 3104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118404 ave 118404 max 118404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118404 Ave neighs/atom = 59.202 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.989123693593, Press = 2.53509994985928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13504.457 -13504.457 -13573.07 -13573.07 265.53883 265.53883 31139.046 31139.046 2484.4083 2484.4083 25000 -13500.613 -13500.613 -13572.098 -13572.098 276.65354 276.65354 31163.43 31163.43 493.67812 493.67812 Loop time of 7.62259 on 1 procs for 1000 steps with 2000 atoms Performance: 11.335 ns/day, 2.117 hours/ns, 131.189 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3879 | 7.3879 | 7.3879 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059615 | 0.059615 | 0.059615 | 0.0 | 0.78 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14466 | 0.14466 | 0.14466 | 0.0 | 1.90 Other | | 0.03036 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3083 ave 3083 max 3083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118484 ave 118484 max 118484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118484 Ave neighs/atom = 59.242 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.904028534753, Press = 2.0055713978568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13500.613 -13500.613 -13572.098 -13572.098 276.65354 276.65354 31163.43 31163.43 493.67812 493.67812 26000 -13503.031 -13503.031 -13572.601 -13572.601 269.24182 269.24182 31165.057 31165.057 -366.20896 -366.20896 Loop time of 7.59787 on 1 procs for 1000 steps with 2000 atoms Performance: 11.372 ns/day, 2.111 hours/ns, 131.616 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3082 | 7.3082 | 7.3082 | 0.0 | 96.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0195 | 0.0195 | 0.0195 | 0.0 | 0.26 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2597 | 0.2597 | 0.2597 | 0.0 | 3.42 Other | | 0.01044 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3077 ave 3077 max 3077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118340 ave 118340 max 118340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118340 Ave neighs/atom = 59.17 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.724066377472, Press = 3.26861993658532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13503.031 -13503.031 -13572.601 -13572.601 269.24182 269.24182 31165.057 31165.057 -366.20896 -366.20896 27000 -13501.723 -13501.723 -13572.282 -13572.282 273.06906 273.06906 31167.926 31167.926 -346.56254 -346.56254 Loop time of 7.45264 on 1 procs for 1000 steps with 2000 atoms Performance: 11.593 ns/day, 2.070 hours/ns, 134.181 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1292 | 7.1292 | 7.1292 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039327 | 0.039327 | 0.039327 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2239 | 0.2239 | 0.2239 | 0.0 | 3.00 Other | | 0.06021 | | | 0.81 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3049 ave 3049 max 3049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118362 ave 118362 max 118362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118362 Ave neighs/atom = 59.181 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.681844517716, Press = -0.0932509671445661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13501.723 -13501.723 -13572.282 -13572.282 273.06906 273.06906 31167.926 31167.926 -346.56254 -346.56254 28000 -13500.071 -13500.071 -13572.713 -13572.713 281.13274 281.13274 31150.106 31150.106 1490.1934 1490.1934 Loop time of 7.66075 on 1 procs for 1000 steps with 2000 atoms Performance: 11.278 ns/day, 2.128 hours/ns, 130.536 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1857 | 7.1857 | 7.1857 | 0.0 | 93.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13965 | 0.13965 | 0.13965 | 0.0 | 1.82 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.28488 | 0.28488 | 0.28488 | 0.0 | 3.72 Other | | 0.05051 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3054 ave 3054 max 3054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118402 ave 118402 max 118402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118402 Ave neighs/atom = 59.201 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.610796178062, Press = 0.650700020951101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13500.071 -13500.071 -13572.713 -13572.713 281.13274 281.13274 31150.106 31150.106 1490.1934 1490.1934 29000 -13504.2 -13504.2 -13571.306 -13571.306 259.70668 259.70668 31136.608 31136.608 2404.883 2404.883 Loop time of 8.02137 on 1 procs for 1000 steps with 2000 atoms Performance: 10.771 ns/day, 2.228 hours/ns, 124.667 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7459 | 7.7459 | 7.7459 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059882 | 0.059882 | 0.059882 | 0.0 | 0.75 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18521 | 0.18521 | 0.18521 | 0.0 | 2.31 Other | | 0.03038 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3090 ave 3090 max 3090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118456 ave 118456 max 118456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118456 Ave neighs/atom = 59.228 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.502542150707, Press = 2.89787396891965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13504.2 -13504.2 -13571.306 -13571.306 259.70668 259.70668 31136.608 31136.608 2404.883 2404.883 30000 -13499.837 -13499.837 -13569.012 -13569.012 267.71558 267.71558 31170.588 31170.588 -1058.487 -1058.487 Loop time of 6.94923 on 1 procs for 1000 steps with 2000 atoms Performance: 12.433 ns/day, 1.930 hours/ns, 143.901 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5962 | 6.5962 | 6.5962 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067713 | 0.067713 | 0.067713 | 0.0 | 0.97 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27473 | 0.27473 | 0.27473 | 0.0 | 3.95 Other | | 0.01054 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3097 ave 3097 max 3097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118472 ave 118472 max 118472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118472 Ave neighs/atom = 59.236 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.407512215165, Press = 2.53423105742805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13499.837 -13499.837 -13569.012 -13569.012 267.71558 267.71558 31170.588 31170.588 -1058.487 -1058.487 31000 -13499.433 -13499.433 -13570.311 -13570.311 274.30586 274.30586 31150.163 31150.163 986.82934 986.82934 Loop time of 7.35615 on 1 procs for 1000 steps with 2000 atoms Performance: 11.745 ns/day, 2.043 hours/ns, 135.941 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0424 | 7.0424 | 7.0424 | 0.0 | 95.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039422 | 0.039422 | 0.039422 | 0.0 | 0.54 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.22406 | 0.22406 | 0.22406 | 0.0 | 3.05 Other | | 0.0503 | | | 0.68 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3050 ave 3050 max 3050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118338 ave 118338 max 118338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118338 Ave neighs/atom = 59.169 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.372070319951, Press = 2.54560628600058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13499.433 -13499.433 -13570.311 -13570.311 274.30586 274.30586 31150.163 31150.163 986.82934 986.82934 32000 -13502.325 -13502.325 -13570.925 -13570.925 265.49018 265.49018 31161.5 31161.5 53.313813 53.313813 Loop time of 7.64926 on 1 procs for 1000 steps with 2000 atoms Performance: 11.295 ns/day, 2.125 hours/ns, 130.732 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4121 | 7.4121 | 7.4121 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019528 | 0.019528 | 0.019528 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18468 | 0.18468 | 0.18468 | 0.0 | 2.41 Other | | 0.03289 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3076 ave 3076 max 3076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118360 ave 118360 max 118360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118360 Ave neighs/atom = 59.18 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.414552301193, Press = 2.95530601271771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13502.325 -13502.325 -13570.925 -13570.925 265.49018 265.49018 31161.5 31161.5 53.313813 53.313813 33000 -13496.362 -13496.362 -13568.447 -13568.447 278.97694 278.97694 31172.196 31172.196 -1677.2875 -1677.2875 Loop time of 7.54494 on 1 procs for 1000 steps with 2000 atoms Performance: 11.451 ns/day, 2.096 hours/ns, 132.539 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2518 | 7.2518 | 7.2518 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059571 | 0.059571 | 0.059571 | 0.0 | 0.79 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22327 | 0.22327 | 0.22327 | 0.0 | 2.96 Other | | 0.01029 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3083 ave 3083 max 3083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118280 ave 118280 max 118280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118280 Ave neighs/atom = 59.14 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.447892180027, Press = 2.65486046075999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13496.362 -13496.362 -13568.447 -13568.447 278.97694 278.97694 31172.196 31172.196 -1677.2875 -1677.2875 34000 -13501.004 -13501.004 -13571.055 -13571.055 271.10516 271.10516 31177.526 31177.526 -1795.8792 -1795.8792 Loop time of 7.38034 on 1 procs for 1000 steps with 2000 atoms Performance: 11.707 ns/day, 2.050 hours/ns, 135.495 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0231 | 7.0231 | 7.0231 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039744 | 0.039744 | 0.039744 | 0.0 | 0.54 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.28695 | 0.28695 | 0.28695 | 0.0 | 3.89 Other | | 0.03053 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3092 ave 3092 max 3092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118420 ave 118420 max 118420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118420 Ave neighs/atom = 59.21 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.493847995659, Press = 2.05897960223116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13501.004 -13501.004 -13571.055 -13571.055 271.10516 271.10516 31177.526 31177.526 -1795.8792 -1795.8792 35000 -13500.62 -13500.62 -13570.939 -13570.939 272.14185 272.14185 31174.323 31174.323 -1455.5852 -1455.5852 Loop time of 6.8396 on 1 procs for 1000 steps with 2000 atoms Performance: 12.632 ns/day, 1.900 hours/ns, 146.207 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5819 | 6.5819 | 6.5819 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039516 | 0.039516 | 0.039516 | 0.0 | 0.58 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18824 | 0.18824 | 0.18824 | 0.0 | 2.75 Other | | 0.0299 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3064 ave 3064 max 3064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118338 ave 118338 max 118338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118338 Ave neighs/atom = 59.169 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.512280456131, Press = -0.272077123808769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13500.62 -13500.62 -13570.939 -13570.939 272.14185 272.14185 31174.323 31174.323 -1455.5852 -1455.5852 36000 -13497.543 -13497.543 -13572.01 -13572.01 288.19556 288.19556 31145.279 31145.279 1856.3489 1856.3489 Loop time of 7.0846 on 1 procs for 1000 steps with 2000 atoms Performance: 12.195 ns/day, 1.968 hours/ns, 141.151 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8616 | 6.8616 | 6.8616 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037568 | 0.037568 | 0.037568 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15505 | 0.15505 | 0.15505 | 0.0 | 2.19 Other | | 0.03032 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3055 ave 3055 max 3055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118286 ave 118286 max 118286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118286 Ave neighs/atom = 59.143 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.53108862328, Press = 0.475382181282185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13497.543 -13497.543 -13572.01 -13572.01 288.19556 288.19556 31145.279 31145.279 1856.3489 1856.3489 37000 -13502.931 -13502.931 -13571.992 -13571.992 267.27265 267.27265 31147.482 31147.482 1060.7091 1060.7091 Loop time of 7.27137 on 1 procs for 1000 steps with 2000 atoms Performance: 11.882 ns/day, 2.020 hours/ns, 137.526 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9967 | 6.9967 | 6.9967 | 0.0 | 96.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059515 | 0.059515 | 0.059515 | 0.0 | 0.82 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16486 | 0.16486 | 0.16486 | 0.0 | 2.27 Other | | 0.05027 | | | 0.69 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3082 ave 3082 max 3082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118478 ave 118478 max 118478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118478 Ave neighs/atom = 59.239 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.574037823888, Press = 0.758377396407382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13502.931 -13502.931 -13571.992 -13571.992 267.27265 267.27265 31147.482 31147.482 1060.7091 1060.7091 38000 -13501.662 -13501.662 -13571.096 -13571.096 268.71751 268.71751 31120.5 31120.5 3999.2242 3999.2242 Loop time of 7.3078 on 1 procs for 1000 steps with 2000 atoms Performance: 11.823 ns/day, 2.030 hours/ns, 136.840 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0535 | 7.0535 | 7.0535 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039614 | 0.039614 | 0.039614 | 0.0 | 0.54 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18438 | 0.18438 | 0.18438 | 0.0 | 2.52 Other | | 0.03026 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118420 ave 118420 max 118420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118420 Ave neighs/atom = 59.21 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.543403907088, Press = 1.63925786312934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13501.662 -13501.662 -13571.096 -13571.096 268.71751 268.71751 31120.5 31120.5 3999.2242 3999.2242 39000 -13500.954 -13500.954 -13570.289 -13570.289 268.33457 268.33457 31155.884 31155.884 312.72059 312.72059 Loop time of 7.38425 on 1 procs for 1000 steps with 2000 atoms Performance: 11.701 ns/day, 2.051 hours/ns, 135.423 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0397 | 7.0397 | 7.0397 | 0.0 | 95.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099523 | 0.099523 | 0.099523 | 0.0 | 1.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19456 | 0.19456 | 0.19456 | 0.0 | 2.63 Other | | 0.05039 | | | 0.68 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3080 ave 3080 max 3080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118556 ave 118556 max 118556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118556 Ave neighs/atom = 59.278 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.454016140758, Press = 0.806618560340023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13500.954 -13500.954 -13570.289 -13570.289 268.33457 268.33457 31155.884 31155.884 312.72059 312.72059 40000 -13500.721 -13500.721 -13572.304 -13572.304 277.03508 277.03508 31166.564 31166.564 -565.55893 -565.55893 Loop time of 6.95925 on 1 procs for 1000 steps with 2000 atoms Performance: 12.415 ns/day, 1.933 hours/ns, 143.694 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6039 | 6.6039 | 6.6039 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039411 | 0.039411 | 0.039411 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28535 | 0.28535 | 0.28535 | 0.0 | 4.10 Other | | 0.03052 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118316 ave 118316 max 118316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118316 Ave neighs/atom = 59.158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.411530191257, Press = 0.98471984337571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13500.721 -13500.721 -13572.304 -13572.304 277.03508 277.03508 31166.564 31166.564 -565.55893 -565.55893 41000 -13503.177 -13503.177 -13573.595 -13573.595 272.52631 272.52631 31175.219 31175.219 -951.74073 -951.74073 Loop time of 7.27089 on 1 procs for 1000 steps with 2000 atoms Performance: 11.883 ns/day, 2.020 hours/ns, 137.535 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0373 | 7.0373 | 7.0373 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039325 | 0.039325 | 0.039325 | 0.0 | 0.54 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.18397 | 0.18397 | 0.18397 | 0.0 | 2.53 Other | | 0.01026 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3049 ave 3049 max 3049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118386 ave 118386 max 118386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118386 Ave neighs/atom = 59.193 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.343951969473, Press = 1.11536656093435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13503.177 -13503.177 -13573.595 -13573.595 272.52631 272.52631 31175.219 31175.219 -951.74073 -951.74073 42000 -13499.503 -13499.503 -13570.978 -13570.978 276.61417 276.61417 31178.754 31178.754 -1908.9218 -1908.9218 Loop time of 7.62895 on 1 procs for 1000 steps with 2000 atoms Performance: 11.325 ns/day, 2.119 hours/ns, 131.080 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3949 | 7.3949 | 7.3949 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059704 | 0.059704 | 0.059704 | 0.0 | 0.78 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16409 | 0.16409 | 0.16409 | 0.0 | 2.15 Other | | 0.01022 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3108 ave 3108 max 3108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118268 ave 118268 max 118268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118268 Ave neighs/atom = 59.134 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.279660112126, Press = 0.745646575946909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13499.503 -13499.503 -13570.978 -13570.978 276.61417 276.61417 31178.754 31178.754 -1908.9218 -1908.9218 43000 -13499.23 -13499.23 -13570.077 -13570.077 274.18211 274.18211 31183.149 31183.149 -2747.2701 -2747.2701 Loop time of 7.5974 on 1 procs for 1000 steps with 2000 atoms Performance: 11.372 ns/day, 2.110 hours/ns, 131.624 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3408 | 7.3408 | 7.3408 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039572 | 0.039572 | 0.039572 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18672 | 0.18672 | 0.18672 | 0.0 | 2.46 Other | | 0.03025 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3086 ave 3086 max 3086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118354 ave 118354 max 118354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118354 Ave neighs/atom = 59.177 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.267267062655, Press = -0.25482484541514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13499.23 -13499.23 -13570.077 -13570.077 274.18211 274.18211 31183.149 31183.149 -2747.2701 -2747.2701 44000 -13500.982 -13500.982 -13571.31 -13571.31 272.17618 272.17618 31173.277 31173.277 -1264.2403 -1264.2403 Loop time of 6.4801 on 1 procs for 1000 steps with 2000 atoms Performance: 13.333 ns/day, 1.800 hours/ns, 154.319 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2688 | 6.2688 | 6.2688 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019078 | 0.019078 | 0.019078 | 0.0 | 0.29 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.1821 | 0.1821 | 0.1821 | 0.0 | 2.81 Other | | 0.01008 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3053 ave 3053 max 3053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118324 ave 118324 max 118324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118324 Ave neighs/atom = 59.162 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.330501648162, Press = 0.24004103013184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13500.982 -13500.982 -13571.31 -13571.31 272.17618 272.17618 31173.277 31173.277 -1264.2403 -1264.2403 45000 -13498.045 -13498.045 -13568.854 -13568.854 274.03487 274.03487 31162.792 31162.792 -412.64522 -412.64522 Loop time of 7.18445 on 1 procs for 1000 steps with 2000 atoms Performance: 12.026 ns/day, 1.996 hours/ns, 139.189 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7596 | 6.7596 | 6.7596 | 0.0 | 94.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039471 | 0.039471 | 0.039471 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.37517 | 0.37517 | 0.37517 | 0.0 | 5.22 Other | | 0.01022 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3039 ave 3039 max 3039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118356 ave 118356 max 118356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118356 Ave neighs/atom = 59.178 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.346595901471, Press = 1.13184117544305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13498.045 -13498.045 -13568.854 -13568.854 274.03487 274.03487 31162.792 31162.792 -412.64522 -412.64522 46000 -13501.443 -13501.443 -13572.204 -13572.204 273.85271 273.85271 31183.466 31183.466 -2534.2439 -2534.2439 Loop time of 6.95277 on 1 procs for 1000 steps with 2000 atoms Performance: 12.427 ns/day, 1.931 hours/ns, 143.827 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6887 | 6.6887 | 6.6887 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038111 | 0.038111 | 0.038111 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21562 | 0.21562 | 0.21562 | 0.0 | 3.10 Other | | 0.01034 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3066 ave 3066 max 3066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118416 ave 118416 max 118416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118416 Ave neighs/atom = 59.208 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.37728963224, Press = 0.0605901178943865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13501.443 -13501.443 -13572.204 -13572.204 273.85271 273.85271 31183.466 31183.466 -2534.2439 -2534.2439 47000 -13500.464 -13500.464 -13570.381 -13570.381 270.58744 270.58744 31169.959 31169.959 -853.31034 -853.31034 Loop time of 7.32961 on 1 procs for 1000 steps with 2000 atoms Performance: 11.788 ns/day, 2.036 hours/ns, 136.433 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.949 | 6.949 | 6.949 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11955 | 0.11955 | 0.11955 | 0.0 | 1.63 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25072 | 0.25072 | 0.25072 | 0.0 | 3.42 Other | | 0.0103 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3062 ave 3062 max 3062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118260 ave 118260 max 118260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118260 Ave neighs/atom = 59.13 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.357558365162, Press = 0.2427821593649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13500.464 -13500.464 -13570.381 -13570.381 270.58744 270.58744 31169.959 31169.959 -853.31034 -853.31034 48000 -13502.22 -13502.22 -13571.962 -13571.962 269.90909 269.90909 31164.765 31164.765 -940.32855 -940.32855 Loop time of 7.0154 on 1 procs for 1000 steps with 2000 atoms Performance: 12.316 ns/day, 1.949 hours/ns, 142.544 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7811 | 6.7811 | 6.7811 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039575 | 0.039575 | 0.039575 | 0.0 | 0.56 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16425 | 0.16425 | 0.16425 | 0.0 | 2.34 Other | | 0.03046 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3080 ave 3080 max 3080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118316 ave 118316 max 118316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118316 Ave neighs/atom = 59.158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.318721392117, Press = 0.546566607018206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13502.22 -13502.22 -13571.962 -13571.962 269.90909 269.90909 31164.765 31164.765 -940.32855 -940.32855 49000 -13499.266 -13499.266 -13571.878 -13571.878 281.01352 281.01352 31118.861 31118.861 4485.3756 4485.3756 Loop time of 6.60844 on 1 procs for 1000 steps with 2000 atoms Performance: 13.074 ns/day, 1.836 hours/ns, 151.322 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3243 | 6.3243 | 6.3243 | 0.0 | 95.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03946 | 0.03946 | 0.03946 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23447 | 0.23447 | 0.23447 | 0.0 | 3.55 Other | | 0.01014 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118376 ave 118376 max 118376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118376 Ave neighs/atom = 59.188 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.300913156926, Press = 0.794180533013259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13499.266 -13499.266 -13571.878 -13571.878 281.01352 281.01352 31118.861 31118.861 4485.3756 4485.3756 50000 -13498.6 -13498.6 -13571.191 -13571.191 280.93521 280.93521 31151.06 31151.06 1464.9429 1464.9429 Loop time of 6.97814 on 1 procs for 1000 steps with 2000 atoms Performance: 12.382 ns/day, 1.938 hours/ns, 143.305 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7235 | 6.7235 | 6.7235 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039507 | 0.039507 | 0.039507 | 0.0 | 0.57 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20486 | 0.20486 | 0.20486 | 0.0 | 2.94 Other | | 0.01028 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3085 ave 3085 max 3085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118478 ave 118478 max 118478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118478 Ave neighs/atom = 59.239 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.318638224733, Press = 1.32751267469394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13498.6 -13498.6 -13571.191 -13571.191 280.93521 280.93521 31151.06 31151.06 1464.9429 1464.9429 51000 -13502.175 -13502.175 -13571.557 -13571.557 268.51387 268.51387 31151.922 31151.922 885.52956 885.52956 Loop time of 6.68301 on 1 procs for 1000 steps with 2000 atoms Performance: 12.928 ns/day, 1.856 hours/ns, 149.633 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3583 | 6.3583 | 6.3583 | 0.0 | 95.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059302 | 0.059302 | 0.059302 | 0.0 | 0.89 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23512 | 0.23512 | 0.23512 | 0.0 | 3.52 Other | | 0.03028 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3072 ave 3072 max 3072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118376 ave 118376 max 118376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118376 Ave neighs/atom = 59.188 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.355434928913, Press = 1.48609761261848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13502.175 -13502.175 -13571.557 -13571.557 268.51387 268.51387 31151.922 31151.922 885.52956 885.52956 52000 -13501.35 -13501.35 -13571.962 -13571.962 273.27254 273.27254 31159.077 31159.077 -0.84120579 -0.84120579 Loop time of 7.08034 on 1 procs for 1000 steps with 2000 atoms Performance: 12.203 ns/day, 1.967 hours/ns, 141.236 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8658 | 6.8658 | 6.8658 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019644 | 0.019644 | 0.019644 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14442 | 0.14442 | 0.14442 | 0.0 | 2.04 Other | | 0.05046 | | | 0.71 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3094 ave 3094 max 3094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118384 ave 118384 max 118384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118384 Ave neighs/atom = 59.192 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.376576882391, Press = 1.2478282996952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13501.35 -13501.35 -13571.962 -13571.962 273.27254 273.27254 31159.077 31159.077 -0.84120579 -0.84120579 53000 -13503.668 -13503.668 -13571.311 -13571.311 261.78708 261.78708 31183.625 31183.625 -2376.4085 -2376.4085 Loop time of 6.94033 on 1 procs for 1000 steps with 2000 atoms Performance: 12.449 ns/day, 1.928 hours/ns, 144.085 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5837 | 6.5837 | 6.5837 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13979 | 0.13979 | 0.13979 | 0.0 | 2.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18638 | 0.18638 | 0.18638 | 0.0 | 2.69 Other | | 0.03039 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3070 ave 3070 max 3070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118366 ave 118366 max 118366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118366 Ave neighs/atom = 59.183 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.390474511738, Press = 1.22035289954212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13503.668 -13503.668 -13571.311 -13571.311 261.78708 261.78708 31183.625 31183.625 -2376.4085 -2376.4085 54000 -13500.178 -13500.178 -13570.021 -13570.021 270.29838 270.29838 31181.435 31181.435 -2125.7658 -2125.7658 Loop time of 6.99663 on 1 procs for 1000 steps with 2000 atoms Performance: 12.349 ns/day, 1.944 hours/ns, 142.926 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7016 | 6.7016 | 6.7016 | 0.0 | 95.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079483 | 0.079483 | 0.079483 | 0.0 | 1.14 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16522 | 0.16522 | 0.16522 | 0.0 | 2.36 Other | | 0.05029 | | | 0.72 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3053 ave 3053 max 3053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118232 ave 118232 max 118232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118232 Ave neighs/atom = 59.116 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.347948683007, Press = 1.83589587668272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13500.178 -13500.178 -13570.021 -13570.021 270.29838 270.29838 31181.435 31181.435 -2125.7658 -2125.7658 55000 -13503.734 -13503.734 -13574.334 -13574.334 273.22656 273.22656 31205.896 31205.896 -4108.3075 -4108.3075 Loop time of 7.05105 on 1 procs for 1000 steps with 2000 atoms Performance: 12.253 ns/day, 1.959 hours/ns, 141.823 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.766 | 6.766 | 6.766 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049365 | 0.049365 | 0.049365 | 0.0 | 0.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18529 | 0.18529 | 0.18529 | 0.0 | 2.63 Other | | 0.05034 | | | 0.71 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3029 ave 3029 max 3029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118350 ave 118350 max 118350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118350 Ave neighs/atom = 59.175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.299263042582, Press = 1.42797815547862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13503.734 -13503.734 -13574.334 -13574.334 273.22656 273.22656 31205.896 31205.896 -4108.3075 -4108.3075 56000 -13499.997 -13499.997 -13571.147 -13571.147 275.35967 275.35967 31187.713 31187.713 -2874.8564 -2874.8564 Loop time of 6.88694 on 1 procs for 1000 steps with 2000 atoms Performance: 12.545 ns/day, 1.913 hours/ns, 145.202 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5016 | 6.5016 | 6.5016 | 0.0 | 94.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059528 | 0.059528 | 0.059528 | 0.0 | 0.86 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22544 | 0.22544 | 0.22544 | 0.0 | 3.27 Other | | 0.1004 | | | 1.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3061 ave 3061 max 3061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118082 ave 118082 max 118082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118082 Ave neighs/atom = 59.041 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.291253794819, Press = 1.15504940244191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13499.997 -13499.997 -13571.147 -13571.147 275.35967 275.35967 31187.713 31187.713 -2874.8564 -2874.8564 57000 -13499.155 -13499.155 -13571.341 -13571.341 279.36635 279.36635 31166.912 31166.912 89.203463 89.203463 Loop time of 6.64477 on 1 procs for 1000 steps with 2000 atoms Performance: 13.003 ns/day, 1.846 hours/ns, 150.494 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4296 | 6.4296 | 6.4296 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039575 | 0.039575 | 0.039575 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16521 | 0.16521 | 0.16521 | 0.0 | 2.49 Other | | 0.01034 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3076 ave 3076 max 3076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118186 ave 118186 max 118186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118186 Ave neighs/atom = 59.093 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.276572405876, Press = 1.48096817842363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13499.155 -13499.155 -13571.341 -13571.341 279.36635 279.36635 31166.912 31166.912 89.203463 89.203463 58000 -13502.476 -13502.476 -13571.267 -13571.267 266.22917 266.22917 31153.194 31153.194 775.88991 775.88991 Loop time of 7.01901 on 1 procs for 1000 steps with 2000 atoms Performance: 12.309 ns/day, 1.950 hours/ns, 142.470 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7044 | 6.7044 | 6.7044 | 0.0 | 95.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039253 | 0.039253 | 0.039253 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24511 | 0.24511 | 0.24511 | 0.0 | 3.49 Other | | 0.03019 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3054 ave 3054 max 3054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118398 ave 118398 max 118398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118398 Ave neighs/atom = 59.199 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.283452144806, Press = 1.39650815659821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13502.476 -13502.476 -13571.267 -13571.267 266.22917 266.22917 31153.194 31153.194 775.88991 775.88991 59000 -13499.746 -13499.746 -13570.076 -13570.076 272.18445 272.18445 31201.763 31201.763 -4215.3047 -4215.3047 Loop time of 7.36726 on 1 procs for 1000 steps with 2000 atoms Performance: 11.728 ns/day, 2.046 hours/ns, 135.736 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1136 | 7.1136 | 7.1136 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057921 | 0.057921 | 0.057921 | 0.0 | 0.79 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13525 | 0.13525 | 0.13525 | 0.0 | 1.84 Other | | 0.06047 | | | 0.82 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118402 ave 118402 max 118402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118402 Ave neighs/atom = 59.201 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.26289248904, Press = 0.892275044219075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13499.746 -13499.746 -13570.076 -13570.076 272.18445 272.18445 31201.763 31201.763 -4215.3047 -4215.3047 60000 -13503.836 -13503.836 -13572.334 -13572.334 265.09581 265.09581 31174.436 31174.436 -1432.332 -1432.332 Loop time of 6.81775 on 1 procs for 1000 steps with 2000 atoms Performance: 12.673 ns/day, 1.894 hours/ns, 146.676 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.623 | 6.623 | 6.623 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019436 | 0.019436 | 0.019436 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14503 | 0.14503 | 0.14503 | 0.0 | 2.13 Other | | 0.03024 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3075 ave 3075 max 3075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118234 ave 118234 max 118234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118234 Ave neighs/atom = 59.117 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.210130030907, Press = 1.14309064264762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13503.836 -13503.836 -13572.334 -13572.334 265.09581 265.09581 31174.436 31174.436 -1432.332 -1432.332 61000 -13500.561 -13500.561 -13571.6 -13571.6 274.9307 274.9307 31174.382 31174.382 -1180.4048 -1180.4048 Loop time of 6.73236 on 1 procs for 1000 steps with 2000 atoms Performance: 12.834 ns/day, 1.870 hours/ns, 148.536 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4179 | 6.4179 | 6.4179 | 0.0 | 95.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059287 | 0.059287 | 0.059287 | 0.0 | 0.88 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.20494 | 0.20494 | 0.20494 | 0.0 | 3.04 Other | | 0.05019 | | | 0.75 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3067 ave 3067 max 3067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118324 ave 118324 max 118324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118324 Ave neighs/atom = 59.162 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.213415882066, Press = 0.807558012110411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13500.561 -13500.561 -13571.6 -13571.6 274.9307 274.9307 31174.382 31174.382 -1180.4048 -1180.4048 62000 -13501.772 -13501.772 -13571.214 -13571.214 268.74831 268.74831 31159.382 31159.382 -68.941492 -68.941492 Loop time of 6.43782 on 1 procs for 1000 steps with 2000 atoms Performance: 13.421 ns/day, 1.788 hours/ns, 155.332 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1625 | 6.1625 | 6.1625 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059568 | 0.059568 | 0.059568 | 0.0 | 0.93 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18546 | 0.18546 | 0.18546 | 0.0 | 2.88 Other | | 0.03027 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3054 ave 3054 max 3054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118302 ave 118302 max 118302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118302 Ave neighs/atom = 59.151 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.234803312583, Press = -0.282165817474237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13501.772 -13501.772 -13571.214 -13571.214 268.74831 268.74831 31159.382 31159.382 -68.941492 -68.941492 63000 -13498.13 -13498.13 -13569.141 -13569.141 274.81958 274.81958 31129.379 31129.379 3100.7543 3100.7543 Loop time of 5.78811 on 1 procs for 1000 steps with 2000 atoms Performance: 14.927 ns/day, 1.608 hours/ns, 172.768 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5541 | 5.5541 | 5.5541 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079404 | 0.079404 | 0.079404 | 0.0 | 1.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14444 | 0.14444 | 0.14444 | 0.0 | 2.50 Other | | 0.0101 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118366 ave 118366 max 118366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118366 Ave neighs/atom = 59.183 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.270219139792, Press = 0.239885896221656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13498.13 -13498.13 -13569.141 -13569.141 274.81958 274.81958 31129.379 31129.379 3100.7543 3100.7543 64000 -13501.256 -13501.256 -13569.943 -13569.943 265.82495 265.82495 31152.53 31152.53 639.0066 639.0066 Loop time of 6.25216 on 1 procs for 1000 steps with 2000 atoms Performance: 13.819 ns/day, 1.737 hours/ns, 159.945 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0961 | 6.0961 | 6.0961 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019812 | 0.019812 | 0.019812 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12562 | 0.12562 | 0.12562 | 0.0 | 2.01 Other | | 0.01055 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118472 ave 118472 max 118472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118472 Ave neighs/atom = 59.236 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.280606791362, Press = 0.434310635215756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13501.256 -13501.256 -13569.943 -13569.943 265.82495 265.82495 31152.53 31152.53 639.0066 639.0066 65000 -13504.155 -13504.155 -13574.326 -13574.326 271.56754 271.56754 31143.663 31143.663 2127.328 2127.328 Loop time of 6.41851 on 1 procs for 1000 steps with 2000 atoms Performance: 13.461 ns/day, 1.783 hours/ns, 155.799 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1841 | 6.1841 | 6.1841 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039441 | 0.039441 | 0.039441 | 0.0 | 0.61 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18479 | 0.18479 | 0.18479 | 0.0 | 2.88 Other | | 0.01015 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118406 ave 118406 max 118406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118406 Ave neighs/atom = 59.203 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.282559623637, Press = 0.925448892969735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13504.155 -13504.155 -13574.326 -13574.326 271.56754 271.56754 31143.663 31143.663 2127.328 2127.328 66000 -13499.446 -13499.446 -13571.088 -13571.088 277.26455 277.26455 31124.427 31124.427 3450.7588 3450.7588 Loop time of 6.22834 on 1 procs for 1000 steps with 2000 atoms Performance: 13.872 ns/day, 1.730 hours/ns, 160.556 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9538 | 5.9538 | 5.9538 | 0.0 | 95.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059489 | 0.059489 | 0.059489 | 0.0 | 0.96 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18489 | 0.18489 | 0.18489 | 0.0 | 2.97 Other | | 0.03019 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3074 ave 3074 max 3074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118360 ave 118360 max 118360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118360 Ave neighs/atom = 59.18 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.248244336141, Press = 1.45674061363307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13499.446 -13499.446 -13571.088 -13571.088 277.26455 277.26455 31124.427 31124.427 3450.7588 3450.7588 67000 -13503.944 -13503.944 -13572.782 -13572.782 266.40705 266.40705 31153.563 31153.563 1044.1304 1044.1304 Loop time of 6.20986 on 1 procs for 1000 steps with 2000 atoms Performance: 13.913 ns/day, 1.725 hours/ns, 161.034 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9537 | 5.9537 | 5.9537 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059561 | 0.059561 | 0.059561 | 0.0 | 0.96 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18626 | 0.18626 | 0.18626 | 0.0 | 3.00 Other | | 0.0103 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3058 ave 3058 max 3058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118554 ave 118554 max 118554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118554 Ave neighs/atom = 59.277 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.234872113279, Press = 1.27966201892796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13503.944 -13503.944 -13572.782 -13572.782 266.40705 266.40705 31153.563 31153.563 1044.1304 1044.1304 68000 -13501.235 -13501.235 -13571.171 -13571.171 270.66138 270.66138 31165.498 31165.498 -782.43708 -782.43708 Loop time of 6.24753 on 1 procs for 1000 steps with 2000 atoms Performance: 13.829 ns/day, 1.735 hours/ns, 160.063 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9944 | 5.9944 | 5.9944 | 0.0 | 95.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049065 | 0.049065 | 0.049065 | 0.0 | 0.79 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17406 | 0.17406 | 0.17406 | 0.0 | 2.79 Other | | 0.02998 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3061 ave 3061 max 3061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118396 ave 118396 max 118396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118396 Ave neighs/atom = 59.198 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.220088302114, Press = 1.10349037130123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13501.235 -13501.235 -13571.171 -13571.171 270.66138 270.66138 31165.498 31165.498 -782.43708 -782.43708 69000 -13500.563 -13500.563 -13570.73 -13570.73 271.55565 271.55565 31160.513 31160.513 -334.3447 -334.3447 Loop time of 6.68857 on 1 procs for 1000 steps with 2000 atoms Performance: 12.918 ns/day, 1.858 hours/ns, 149.509 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4939 | 6.4939 | 6.4939 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039517 | 0.039517 | 0.039517 | 0.0 | 0.59 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14488 | 0.14488 | 0.14488 | 0.0 | 2.17 Other | | 0.01026 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3105 ave 3105 max 3105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118380 ave 118380 max 118380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118380 Ave neighs/atom = 59.19 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.218320426835, Press = 0.666251917406177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13500.563 -13500.563 -13570.73 -13570.73 271.55565 271.55565 31160.513 31160.513 -334.3447 -334.3447 70000 -13501.676 -13501.676 -13571.93 -13571.93 271.88847 271.88847 31138.847 31138.847 2218.2849 2218.2849 Loop time of 6.11239 on 1 procs for 1000 steps with 2000 atoms Performance: 14.135 ns/day, 1.698 hours/ns, 163.602 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8286 | 5.8286 | 5.8286 | 0.0 | 95.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039556 | 0.039556 | 0.039556 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21399 | 0.21399 | 0.21399 | 0.0 | 3.50 Other | | 0.03019 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3100 ave 3100 max 3100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118370 ave 118370 max 118370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118370 Ave neighs/atom = 59.185 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.234053204557, Press = 0.648227219733359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13501.676 -13501.676 -13571.93 -13571.93 271.88847 271.88847 31138.847 31138.847 2218.2849 2218.2849 71000 -13501.825 -13501.825 -13571.044 -13571.044 267.88469 267.88469 31157.383 31157.383 383.58796 383.58796 Loop time of 5.70312 on 1 procs for 1000 steps with 2000 atoms Performance: 15.150 ns/day, 1.584 hours/ns, 175.343 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4528 | 5.4528 | 5.4528 | 0.0 | 95.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019696 | 0.019696 | 0.019696 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18059 | 0.18059 | 0.18059 | 0.0 | 3.17 Other | | 0.04997 | | | 0.88 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118468 ave 118468 max 118468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118468 Ave neighs/atom = 59.234 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.219147905607, Press = 0.621796567357523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13501.825 -13501.825 -13571.044 -13571.044 267.88469 267.88469 31157.383 31157.383 383.58796 383.58796 72000 -13503.756 -13503.756 -13574.083 -13574.083 272.17246 272.17246 31146.481 31146.481 2121.4409 2121.4409 Loop time of 5.99849 on 1 procs for 1000 steps with 2000 atoms Performance: 14.404 ns/day, 1.666 hours/ns, 166.709 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7147 | 5.7147 | 5.7147 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10918 | 0.10918 | 0.10918 | 0.0 | 1.82 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16448 | 0.16448 | 0.16448 | 0.0 | 2.74 Other | | 0.01013 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3035 ave 3035 max 3035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118320 ave 118320 max 118320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118320 Ave neighs/atom = 59.16 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.221665336377, Press = 1.20109891589859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13503.756 -13503.756 -13574.083 -13574.083 272.17246 272.17246 31146.481 31146.481 2121.4409 2121.4409 73000 -13500.964 -13500.964 -13571.202 -13571.202 271.82727 271.82727 31143.611 31143.611 1502.1341 1502.1341 Loop time of 5.98509 on 1 procs for 1000 steps with 2000 atoms Performance: 14.436 ns/day, 1.663 hours/ns, 167.082 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7328 | 5.7328 | 5.7328 | 0.0 | 95.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078862 | 0.078862 | 0.078862 | 0.0 | 1.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16328 | 0.16328 | 0.16328 | 0.0 | 2.73 Other | | 0.01015 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3048 ave 3048 max 3048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118344 ave 118344 max 118344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118344 Ave neighs/atom = 59.172 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.237052859523, Press = 1.01455717884672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13500.964 -13500.964 -13571.202 -13571.202 271.82727 271.82727 31143.611 31143.611 1502.1341 1502.1341 74000 -13499.268 -13499.268 -13571.26 -13571.26 278.61673 278.61673 31181.558 31181.558 -1872.0118 -1872.0118 Loop time of 5.95648 on 1 procs for 1000 steps with 2000 atoms Performance: 14.505 ns/day, 1.655 hours/ns, 167.884 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8213 | 5.8213 | 5.8213 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019264 | 0.019264 | 0.019264 | 0.0 | 0.32 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10587 | 0.10587 | 0.10587 | 0.0 | 1.78 Other | | 0.01001 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3112 ave 3112 max 3112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118428 ave 118428 max 118428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118428 Ave neighs/atom = 59.214 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.2482923686, Press = 0.738466950247755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13499.268 -13499.268 -13571.26 -13571.26 278.61673 278.61673 31181.558 31181.558 -1872.0118 -1872.0118 75000 -13501.59 -13501.59 -13572.547 -13572.547 274.61028 274.61028 31175.905 31175.905 -987.73584 -987.73584 Loop time of 5.76037 on 1 procs for 1000 steps with 2000 atoms Performance: 14.999 ns/day, 1.600 hours/ns, 173.600 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5511 | 5.5511 | 5.5511 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039844 | 0.039844 | 0.039844 | 0.0 | 0.69 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13918 | 0.13918 | 0.13918 | 0.0 | 2.42 Other | | 0.03019 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3086 ave 3086 max 3086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118410 ave 118410 max 118410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118410 Ave neighs/atom = 59.205 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.287160683225, Press = 0.331487573217835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13501.59 -13501.59 -13572.547 -13572.547 274.61028 274.61028 31175.905 31175.905 -987.73584 -987.73584 76000 -13499.219 -13499.219 -13570.191 -13570.191 274.67103 274.67103 31143.301 31143.301 1454.6607 1454.6607 Loop time of 4.54162 on 1 procs for 1000 steps with 2000 atoms Performance: 19.024 ns/day, 1.262 hours/ns, 220.186 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3623 | 4.3623 | 4.3623 | 0.0 | 96.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019577 | 0.019577 | 0.019577 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14976 | 0.14976 | 0.14976 | 0.0 | 3.30 Other | | 0.009961 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3033 ave 3033 max 3033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118352 ave 118352 max 118352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118352 Ave neighs/atom = 59.176 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 31160.6017349223 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0