# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.615000084042549*${_u_distance} variable latticeconst_converted equal 3.615000084042549*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61500008404255 Lattice spacing in x,y,z = 3.615 3.615 3.615 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.15 36.15 36.15) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.010494 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_AcklandTichyVitek_1987_Cu__MO_179025990738_005 pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47241.6366698609 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.6366698609/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.6366698609/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.6366698609/(1*1*${_u_distance}) variable V0_metal equal 47241.6366698609/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47241.6366698609*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47241.6366698609 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42745 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13946.556 -13946.556 -14077.412 -14077.412 253.15 253.15 47241.637 47241.637 2959.8371 2959.8371 1000 -13809.375 -13809.375 -13945.894 -13945.894 264.10665 264.10665 48122.347 48122.347 -525.75581 -525.75581 Loop time of 17.3343 on 1 procs for 1000 steps with 4000 atoms Performance: 4.984 ns/day, 4.815 hours/ns, 57.689 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 | 16.673 | 16.673 | 16.673 | 0.0 | 96.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09867 | 0.09867 | 0.09867 | 0.0 | 0.57 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.52748 | 0.52748 | 0.52748 | 0.0 | 3.04 Other | | 0.03501 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13809.375 -13809.375 -13945.894 -13945.894 264.10665 264.10665 48122.347 48122.347 -525.75581 -525.75581 2000 -13819.185 -13819.185 -13947.458 -13947.458 248.15237 248.15237 48029.346 48029.346 1987.9938 1987.9938 Loop time of 17.428 on 1 procs for 1000 steps with 4000 atoms Performance: 4.958 ns/day, 4.841 hours/ns, 57.379 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.886 | 16.886 | 16.886 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1189 | 0.1189 | 0.1189 | 0.0 | 0.68 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.34307 | 0.34307 | 0.34307 | 0.0 | 1.97 Other | | 0.08012 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341060 ave 341060 max 341060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341060 Ave neighs/atom = 85.265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13819.185 -13819.185 -13947.458 -13947.458 248.15237 248.15237 48029.346 48029.346 1987.9938 1987.9938 3000 -13818.462 -13818.462 -13945.842 -13945.842 246.42501 246.42501 48133.088 48133.088 -1129.3284 -1129.3284 Loop time of 16.6022 on 1 procs for 1000 steps with 4000 atoms Performance: 5.204 ns/day, 4.612 hours/ns, 60.233 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.229 | 16.229 | 16.229 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038271 | 0.038271 | 0.038271 | 0.0 | 0.23 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.29579 | 0.29579 | 0.29579 | 0.0 | 1.78 Other | | 0.03952 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341382 ave 341382 max 341382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341382 Ave neighs/atom = 85.3455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13818.462 -13818.462 -13945.842 -13945.842 246.42501 246.42501 48133.088 48133.088 -1129.3284 -1129.3284 4000 -13816.773 -13816.773 -13949.833 -13949.833 257.41198 257.41198 48101.2 48101.2 -643.53709 -643.53709 Loop time of 17.054 on 1 procs for 1000 steps with 4000 atoms Performance: 5.066 ns/day, 4.737 hours/ns, 58.637 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.407 | 16.407 | 16.407 | 0.0 | 96.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078375 | 0.078375 | 0.078375 | 0.0 | 0.46 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.50892 | 0.50892 | 0.50892 | 0.0 | 2.98 Other | | 0.05977 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341054 ave 341054 max 341054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341054 Ave neighs/atom = 85.2635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13816.773 -13816.773 -13949.833 -13949.833 257.41198 257.41198 48101.2 48101.2 -643.53709 -643.53709 5000 -13818.788 -13818.788 -13946.058 -13946.058 246.21233 246.21233 48064.291 48064.291 1354.2344 1354.2344 Loop time of 17.7523 on 1 procs for 1000 steps with 4000 atoms Performance: 4.867 ns/day, 4.931 hours/ns, 56.331 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.257 | 17.257 | 17.257 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058361 | 0.058361 | 0.058361 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41731 | 0.41731 | 0.41731 | 0.0 | 2.35 Other | | 0.01981 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341260 ave 341260 max 341260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341260 Ave neighs/atom = 85.315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.72854331982, Press = -215.393936035017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13818.788 -13818.788 -13946.058 -13946.058 246.21233 246.21233 48064.291 48064.291 1354.2344 1354.2344 6000 -13815.463 -13815.463 -13947.513 -13947.513 255.4593 255.4593 48084.983 48084.983 529.9094 529.9094 Loop time of 17.4218 on 1 procs for 1000 steps with 4000 atoms Performance: 4.959 ns/day, 4.839 hours/ns, 57.399 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.889 | 16.889 | 16.889 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099274 | 0.099274 | 0.099274 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39378 | 0.39378 | 0.39378 | 0.0 | 2.26 Other | | 0.03964 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341074 ave 341074 max 341074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341074 Ave neighs/atom = 85.2685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.942661680381, Press = -11.7805014884359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13815.463 -13815.463 -13947.513 -13947.513 255.4593 255.4593 48084.983 48084.983 529.9094 529.9094 7000 -13819.581 -13819.581 -13952.232 -13952.232 256.62136 256.62136 48046.111 48046.111 881.36109 881.36109 Loop time of 17.8543 on 1 procs for 1000 steps with 4000 atoms Performance: 4.839 ns/day, 4.960 hours/ns, 56.009 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.394 | 17.394 | 17.394 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078774 | 0.078774 | 0.078774 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34126 | 0.34126 | 0.34126 | 0.0 | 1.91 Other | | 0.03973 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341202 ave 341202 max 341202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341202 Ave neighs/atom = 85.3005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.11992300589, Press = 10.2770663158879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13819.581 -13819.581 -13952.232 -13952.232 256.62136 256.62136 48046.111 48046.111 881.36109 881.36109 8000 -13815.933 -13815.933 -13950.364 -13950.364 260.06695 260.06695 48121.828 48121.828 -1153.182 -1153.182 Loop time of 16.2921 on 1 procs for 1000 steps with 4000 atoms Performance: 5.303 ns/day, 4.526 hours/ns, 61.379 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.654 | 15.654 | 15.654 | 0.0 | 96.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14842 | 0.14842 | 0.14842 | 0.0 | 0.91 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.4299 | 0.4299 | 0.4299 | 0.0 | 2.64 Other | | 0.0594 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341470 ave 341470 max 341470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341470 Ave neighs/atom = 85.3675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.084313124794, Press = -9.75473794278641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13815.933 -13815.933 -13950.364 -13950.364 260.06695 260.06695 48121.828 48121.828 -1153.182 -1153.182 9000 -13818.344 -13818.344 -13949.699 -13949.699 254.11526 254.11526 48106.254 48106.254 -497.86273 -497.86273 Loop time of 16.2377 on 1 procs for 1000 steps with 4000 atoms Performance: 5.321 ns/day, 4.510 hours/ns, 61.585 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.767 | 15.767 | 15.767 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068628 | 0.068628 | 0.068628 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38246 | 0.38246 | 0.38246 | 0.0 | 2.36 Other | | 0.01939 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341306 ave 341306 max 341306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341306 Ave neighs/atom = 85.3265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.228123038277, Press = 2.68062349588561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13818.344 -13818.344 -13949.699 -13949.699 254.11526 254.11526 48106.254 48106.254 -497.86273 -497.86273 10000 -13822.048 -13822.048 -13950.887 -13950.887 249.24749 249.24749 48124.723 48124.723 -1486.8857 -1486.8857 Loop time of 16.5844 on 1 procs for 1000 steps with 4000 atoms Performance: 5.210 ns/day, 4.607 hours/ns, 60.298 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.985 | 15.985 | 15.985 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13813 | 0.13813 | 0.13813 | 0.0 | 0.83 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.36147 | 0.36147 | 0.36147 | 0.0 | 2.18 Other | | 0.09956 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341202 ave 341202 max 341202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341202 Ave neighs/atom = 85.3005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.066234796251, Press = -8.35437084042023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13822.048 -13822.048 -13950.887 -13950.887 249.24749 249.24749 48124.723 48124.723 -1486.8857 -1486.8857 11000 -13815.543 -13815.543 -13947.116 -13947.116 254.53639 254.53639 48071.046 48071.046 1057.5601 1057.5601 Loop time of 16.6476 on 1 procs for 1000 steps with 4000 atoms Performance: 5.190 ns/day, 4.624 hours/ns, 60.069 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.052 | 16.052 | 16.052 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058785 | 0.058785 | 0.058785 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45733 | 0.45733 | 0.45733 | 0.0 | 2.75 Other | | 0.07961 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341266 ave 341266 max 341266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341266 Ave neighs/atom = 85.3165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.871861990408, Press = -5.58996648105904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13815.543 -13815.543 -13947.116 -13947.116 254.53639 254.53639 48071.046 48071.046 1057.5601 1057.5601 12000 -13820.074 -13820.074 -13949.855 -13949.855 251.06954 251.06954 48084.573 48084.573 -61.730008 -61.730008 Loop time of 16.0864 on 1 procs for 1000 steps with 4000 atoms Performance: 5.371 ns/day, 4.468 hours/ns, 62.164 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.456 | 15.456 | 15.456 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098556 | 0.098556 | 0.098556 | 0.0 | 0.61 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45224 | 0.45224 | 0.45224 | 0.0 | 2.81 Other | | 0.07965 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341190 ave 341190 max 341190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341190 Ave neighs/atom = 85.2975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.835310198091, Press = 3.99904453508107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13820.074 -13820.074 -13949.855 -13949.855 251.06954 251.06954 48084.573 48084.573 -61.730008 -61.730008 13000 -13816.089 -13816.089 -13946.602 -13946.602 252.48675 252.48675 48141.313 48141.313 -1277.5393 -1277.5393 Loop time of 15.4664 on 1 procs for 1000 steps with 4000 atoms Performance: 5.586 ns/day, 4.296 hours/ns, 64.656 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.998 | 14.998 | 14.998 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13839 | 0.13839 | 0.13839 | 0.0 | 0.89 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30998 | 0.30998 | 0.30998 | 0.0 | 2.00 Other | | 0.01956 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341252 ave 341252 max 341252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341252 Ave neighs/atom = 85.313 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.708876939435, Press = -0.841298925157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13816.089 -13816.089 -13946.602 -13946.602 252.48675 252.48675 48141.313 48141.313 -1277.5393 -1277.5393 14000 -13817.354 -13817.354 -13948.676 -13948.676 254.05006 254.05006 48052.53 48052.53 1333.1601 1333.1601 Loop time of 16.2669 on 1 procs for 1000 steps with 4000 atoms Performance: 5.311 ns/day, 4.519 hours/ns, 61.474 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.598 | 15.598 | 15.598 | 0.0 | 95.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11828 | 0.11828 | 0.11828 | 0.0 | 0.73 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45055 | 0.45055 | 0.45055 | 0.0 | 2.77 Other | | 0.09964 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341116 ave 341116 max 341116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341116 Ave neighs/atom = 85.279 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.67599406842, Press = -5.61905882210474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13817.354 -13817.354 -13948.676 -13948.676 254.05006 254.05006 48052.53 48052.53 1333.1601 1333.1601 15000 -13818.276 -13818.276 -13949.16 -13949.16 253.20467 253.20467 48112.187 48112.187 -844.50549 -844.50549 Loop time of 15.919 on 1 procs for 1000 steps with 4000 atoms Performance: 5.427 ns/day, 4.422 hours/ns, 62.818 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.44 | 15.44 | 15.44 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058215 | 0.058215 | 0.058215 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36139 | 0.36139 | 0.36139 | 0.0 | 2.27 Other | | 0.05955 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341358 ave 341358 max 341358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341358 Ave neighs/atom = 85.3395 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.779364049873, Press = -2.13611188968468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13818.276 -13818.276 -13949.16 -13949.16 253.20467 253.20467 48112.187 48112.187 -844.50549 -844.50549 16000 -13816.298 -13816.298 -13947.197 -13947.197 253.23275 253.23275 48101.67 48101.67 41.248963 41.248963 Loop time of 16.306 on 1 procs for 1000 steps with 4000 atoms Performance: 5.299 ns/day, 4.529 hours/ns, 61.327 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.84 | 15.84 | 15.84 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078877 | 0.078877 | 0.078877 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36734 | 0.36734 | 0.36734 | 0.0 | 2.25 Other | | 0.01982 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341086 ave 341086 max 341086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341086 Ave neighs/atom = 85.2715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.819629776187, Press = -1.28635900907678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13816.298 -13816.298 -13947.197 -13947.197 253.23275 253.23275 48101.67 48101.67 41.248963 41.248963 17000 -13819.64 -13819.64 -13951.58 -13951.58 255.24792 255.24792 48081.333 48081.333 -195.066 -195.066 Loop time of 16.6225 on 1 procs for 1000 steps with 4000 atoms Performance: 5.198 ns/day, 4.617 hours/ns, 60.159 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.082 | 16.082 | 16.082 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14893 | 0.14893 | 0.14893 | 0.0 | 0.90 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37179 | 0.37179 | 0.37179 | 0.0 | 2.24 Other | | 0.01957 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341114 ave 341114 max 341114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341114 Ave neighs/atom = 85.2785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.793107232353, Press = -4.16594459083115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13819.64 -13819.64 -13951.58 -13951.58 255.24792 255.24792 48081.333 48081.333 -195.066 -195.066 18000 -13820.154 -13820.154 -13952.261 -13952.261 255.57068 255.57068 48102.287 48102.287 -926.0247 -926.0247 Loop time of 16.1771 on 1 procs for 1000 steps with 4000 atoms Performance: 5.341 ns/day, 4.494 hours/ns, 61.816 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.679 | 15.679 | 15.679 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058159 | 0.058159 | 0.058159 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4008 | 0.4008 | 0.4008 | 0.0 | 2.48 Other | | 0.03948 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341378 ave 341378 max 341378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341378 Ave neighs/atom = 85.3445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.788447829998, Press = -0.404972327172577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13820.154 -13820.154 -13952.261 -13952.261 255.57068 255.57068 48102.287 48102.287 -926.0247 -926.0247 19000 -13817.662 -13817.662 -13949.325 -13949.325 254.71033 254.71033 48074.105 48074.105 488.09581 488.09581 Loop time of 15.0097 on 1 procs for 1000 steps with 4000 atoms Performance: 5.756 ns/day, 4.169 hours/ns, 66.623 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.521 | 14.521 | 14.521 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07849 | 0.07849 | 0.07849 | 0.0 | 0.52 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39103 | 0.39103 | 0.39103 | 0.0 | 2.61 Other | | 0.01964 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341244 ave 341244 max 341244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341244 Ave neighs/atom = 85.311 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.674102573624, Press = -5.0512094146173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13817.662 -13817.662 -13949.325 -13949.325 254.71033 254.71033 48074.105 48074.105 488.09581 488.09581 20000 -13819.742 -13819.742 -13950.658 -13950.658 253.26603 253.26603 48055.82 48055.82 812.47498 812.47498 Loop time of 15.5554 on 1 procs for 1000 steps with 4000 atoms Performance: 5.554 ns/day, 4.321 hours/ns, 64.286 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.82 | 14.82 | 14.82 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16101 | 0.16101 | 0.16101 | 0.0 | 1.04 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.51511 | 0.51511 | 0.51511 | 0.0 | 3.31 Other | | 0.05946 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341224 ave 341224 max 341224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341224 Ave neighs/atom = 85.306 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.666019261643, Press = -1.42802323677683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13819.742 -13819.742 -13950.658 -13950.658 253.26603 253.26603 48055.82 48055.82 812.47498 812.47498 21000 -13815.923 -13815.923 -13945.9 -13945.9 251.44833 251.44833 48126.721 48126.721 -767.03572 -767.03572 Loop time of 15.2096 on 1 procs for 1000 steps with 4000 atoms Performance: 5.681 ns/day, 4.225 hours/ns, 65.748 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.67 | 14.67 | 14.67 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1086 | 0.1086 | 0.1086 | 0.0 | 0.71 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.391 | 0.391 | 0.391 | 0.0 | 2.57 Other | | 0.03985 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341466 ave 341466 max 341466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341466 Ave neighs/atom = 85.3665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.698156571339, Press = -2.30122205701794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13815.923 -13815.923 -13945.9 -13945.9 251.44833 251.44833 48126.721 48126.721 -767.03572 -767.03572 22000 -13819.146 -13819.146 -13948.09 -13948.09 249.45113 249.45113 48082.326 48082.326 362.36023 362.36023 Loop time of 15.5464 on 1 procs for 1000 steps with 4000 atoms Performance: 5.558 ns/day, 4.318 hours/ns, 64.324 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.053 | 15.053 | 15.053 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10848 | 0.10848 | 0.10848 | 0.0 | 0.70 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36526 | 0.36526 | 0.36526 | 0.0 | 2.35 Other | | 0.01965 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341146 ave 341146 max 341146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341146 Ave neighs/atom = 85.2865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.754987850858, Press = -3.19070785073246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13819.146 -13819.146 -13948.09 -13948.09 249.45113 249.45113 48082.326 48082.326 362.36023 362.36023 23000 -13813.041 -13813.041 -13946.757 -13946.757 258.68228 258.68228 48055.311 48055.311 1537.9581 1537.9581 Loop time of 15.65 on 1 procs for 1000 steps with 4000 atoms Performance: 5.521 ns/day, 4.347 hours/ns, 63.898 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.091 | 15.091 | 15.091 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1184 | 0.1184 | 0.1184 | 0.0 | 0.76 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40136 | 0.40136 | 0.40136 | 0.0 | 2.56 Other | | 0.03942 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341360 ave 341360 max 341360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341360 Ave neighs/atom = 85.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.868120115125, Press = -0.234546230135506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13813.041 -13813.041 -13946.757 -13946.757 258.68228 258.68228 48055.311 48055.311 1537.9581 1537.9581 24000 -13817.317 -13817.317 -13948.187 -13948.187 253.17598 253.17598 48076.212 48076.212 577.94904 577.94904 Loop time of 14.8304 on 1 procs for 1000 steps with 4000 atoms Performance: 5.826 ns/day, 4.120 hours/ns, 67.429 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.422 | 14.422 | 14.422 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10474 | 0.10474 | 0.10474 | 0.0 | 0.71 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28457 | 0.28457 | 0.28457 | 0.0 | 1.92 Other | | 0.01939 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341338 ave 341338 max 341338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341338 Ave neighs/atom = 85.3345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.900847820816, Press = -0.0644753554930199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13817.317 -13817.317 -13948.187 -13948.187 253.17598 253.17598 48076.212 48076.212 577.94904 577.94904 25000 -13817.003 -13817.003 -13949.601 -13949.601 256.51923 256.51923 48104.419 48104.419 -576.25541 -576.25541 Loop time of 15.3147 on 1 procs for 1000 steps with 4000 atoms Performance: 5.642 ns/day, 4.254 hours/ns, 65.297 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.745 | 14.745 | 14.745 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11892 | 0.11892 | 0.11892 | 0.0 | 0.78 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37139 | 0.37139 | 0.37139 | 0.0 | 2.43 Other | | 0.07894 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341306 ave 341306 max 341306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341306 Ave neighs/atom = 85.3265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.885671832246, Press = -1.36771254019322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13817.003 -13817.003 -13949.601 -13949.601 256.51923 256.51923 48104.419 48104.419 -576.25541 -576.25541 26000 -13819.135 -13819.135 -13947.989 -13947.989 249.27685 249.27685 48080.803 48080.803 502.69657 502.69657 Loop time of 14.9956 on 1 procs for 1000 steps with 4000 atoms Performance: 5.762 ns/day, 4.165 hours/ns, 66.686 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.413 | 14.413 | 14.413 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05791 | 0.05791 | 0.05791 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48539 | 0.48539 | 0.48539 | 0.0 | 3.24 Other | | 0.03949 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341198 ave 341198 max 341198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341198 Ave neighs/atom = 85.2995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.9197965772, Press = -1.57164584404991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13819.135 -13819.135 -13947.989 -13947.989 249.27685 249.27685 48080.803 48080.803 502.69657 502.69657 27000 -13816.827 -13816.827 -13948.679 -13948.679 255.07499 255.07499 48026.521 48026.521 2300.3063 2300.3063 Loop time of 14.3996 on 1 procs for 1000 steps with 4000 atoms Performance: 6.000 ns/day, 4.000 hours/ns, 69.446 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.778 | 13.778 | 13.778 | 0.0 | 95.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058166 | 0.058166 | 0.058166 | 0.0 | 0.40 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.531 | 0.531 | 0.531 | 0.0 | 3.69 Other | | 0.03291 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341242 ave 341242 max 341242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341242 Ave neighs/atom = 85.3105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.917908490024, Press = -1.20642602684182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13816.827 -13816.827 -13948.679 -13948.679 255.07499 255.07499 48026.521 48026.521 2300.3063 2300.3063 28000 -13821.112 -13821.112 -13949.481 -13949.481 248.33836 248.33836 48081.264 48081.264 243.18902 243.18902 Loop time of 14.1551 on 1 procs for 1000 steps with 4000 atoms Performance: 6.104 ns/day, 3.932 hours/ns, 70.646 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.626 | 13.626 | 13.626 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098508 | 0.098508 | 0.098508 | 0.0 | 0.70 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41098 | 0.41098 | 0.41098 | 0.0 | 2.90 Other | | 0.01949 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341520 ave 341520 max 341520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341520 Ave neighs/atom = 85.38 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.929095471119, Press = 1.84792694818803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13821.112 -13821.112 -13949.481 -13949.481 248.33836 248.33836 48081.264 48081.264 243.18902 243.18902 29000 -13817.568 -13817.568 -13948.187 -13948.187 252.69192 252.69192 48118.691 48118.691 -799.12672 -799.12672 Loop time of 13.5936 on 1 procs for 1000 steps with 4000 atoms Performance: 6.356 ns/day, 3.776 hours/ns, 73.564 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.184 | 13.184 | 13.184 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10839 | 0.10839 | 0.10839 | 0.0 | 0.80 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28184 | 0.28184 | 0.28184 | 0.0 | 2.07 Other | | 0.01939 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341298 ave 341298 max 341298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341298 Ave neighs/atom = 85.3245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.909546522861, Press = -1.74014489464234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13817.568 -13817.568 -13948.187 -13948.187 252.69192 252.69192 48118.691 48118.691 -799.12672 -799.12672 30000 -13818.22 -13818.22 -13948.267 -13948.267 251.58366 251.58366 48101.233 48101.233 -224.49377 -224.49377 Loop time of 14.2552 on 1 procs for 1000 steps with 4000 atoms Performance: 6.061 ns/day, 3.960 hours/ns, 70.150 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.787 | 13.787 | 13.787 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078149 | 0.078149 | 0.078149 | 0.0 | 0.55 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.29042 | 0.29042 | 0.29042 | 0.0 | 2.04 Other | | 0.09949 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341282 ave 341282 max 341282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341282 Ave neighs/atom = 85.3205 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.853257296047, Press = -1.87463222489727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13818.22 -13818.22 -13948.267 -13948.267 251.58366 251.58366 48101.233 48101.233 -224.49377 -224.49377 31000 -13818.859 -13818.859 -13950.22 -13950.22 254.12499 254.12499 48107.397 48107.397 -570.81482 -570.81482 Loop time of 13.3035 on 1 procs for 1000 steps with 4000 atoms Performance: 6.495 ns/day, 3.695 hours/ns, 75.168 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.895 | 12.895 | 12.895 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077988 | 0.077988 | 0.077988 | 0.0 | 0.59 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31068 | 0.31068 | 0.31068 | 0.0 | 2.34 Other | | 0.01959 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341230 ave 341230 max 341230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341230 Ave neighs/atom = 85.3075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.840219620727, Press = -1.35389068662893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13818.859 -13818.859 -13950.22 -13950.22 254.12499 254.12499 48107.397 48107.397 -570.81482 -570.81482 32000 -13815.035 -13815.035 -13945.513 -13945.513 252.41848 252.41848 48122.507 48122.507 -581.18836 -581.18836 Loop time of 14.64 on 1 procs for 1000 steps with 4000 atoms Performance: 5.902 ns/day, 4.067 hours/ns, 68.306 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.22 | 14.22 | 14.22 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11826 | 0.11826 | 0.11826 | 0.0 | 0.81 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.282 | 0.282 | 0.282 | 0.0 | 1.93 Other | | 0.01971 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341270 ave 341270 max 341270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341270 Ave neighs/atom = 85.3175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.858710735569, Press = 0.759827490345024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13815.035 -13815.035 -13945.513 -13945.513 252.41848 252.41848 48122.507 48122.507 -581.18836 -581.18836 33000 -13820.346 -13820.346 -13948.368 -13948.368 247.66834 247.66834 48163.444 48163.444 -2329.4337 -2329.4337 Loop time of 13.5551 on 1 procs for 1000 steps with 4000 atoms Performance: 6.374 ns/day, 3.765 hours/ns, 73.773 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.188 | 13.188 | 13.188 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10821 | 0.10821 | 0.10821 | 0.0 | 0.80 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22918 | 0.22918 | 0.22918 | 0.0 | 1.69 Other | | 0.02945 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341200 ave 341200 max 341200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341200 Ave neighs/atom = 85.3 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.894918291682, Press = -2.33435743903199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13820.346 -13820.346 -13948.368 -13948.368 247.66834 247.66834 48163.444 48163.444 -2329.4337 -2329.4337 34000 -13817.641 -13817.641 -13948.396 -13948.396 252.95369 252.95369 48060.183 48060.183 1103.5611 1103.5611 Loop time of 12.963 on 1 procs for 1000 steps with 4000 atoms Performance: 6.665 ns/day, 3.601 hours/ns, 77.142 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.551 | 12.551 | 12.551 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058634 | 0.058634 | 0.058634 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33334 | 0.33334 | 0.33334 | 0.0 | 2.57 Other | | 0.01958 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340964 ave 340964 max 340964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340964 Ave neighs/atom = 85.241 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.894031248022, Press = 0.132610369316006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13817.641 -13817.641 -13948.396 -13948.396 252.95369 252.95369 48060.183 48060.183 1103.5611 1103.5611 35000 -13815.874 -13815.874 -13947.509 -13947.509 254.65689 254.65689 48133.823 48133.823 -1141.0498 -1141.0498 Loop time of 13.287 on 1 procs for 1000 steps with 4000 atoms Performance: 6.503 ns/day, 3.691 hours/ns, 75.262 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.887 | 12.887 | 12.887 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078681 | 0.078681 | 0.078681 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22162 | 0.22162 | 0.22162 | 0.0 | 1.67 Other | | 0.09948 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341230 ave 341230 max 341230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341230 Ave neighs/atom = 85.3075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.896329438551, Press = -0.157275619657503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13815.874 -13815.874 -13947.509 -13947.509 254.65689 254.65689 48133.823 48133.823 -1141.0498 -1141.0498 36000 -13813.044 -13813.044 -13945.272 -13945.272 255.80472 255.80472 48103.787 48103.787 155.3323 155.3323 Loop time of 12.8402 on 1 procs for 1000 steps with 4000 atoms Performance: 6.729 ns/day, 3.567 hours/ns, 77.880 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.342 | 12.342 | 12.342 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058317 | 0.058317 | 0.058317 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42047 | 0.42047 | 0.42047 | 0.0 | 3.27 Other | | 0.01934 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341112 ave 341112 max 341112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341112 Ave neighs/atom = 85.278 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.909260815168, Press = -1.86512533731917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13813.044 -13813.044 -13945.272 -13945.272 255.80472 255.80472 48103.787 48103.787 155.3323 155.3323 37000 -13819.416 -13819.416 -13951.316 -13951.316 255.16987 255.16987 48039.023 48039.023 1352.182 1352.182 Loop time of 12.8569 on 1 procs for 1000 steps with 4000 atoms Performance: 6.720 ns/day, 3.571 hours/ns, 77.779 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.297 | 12.297 | 12.297 | 0.0 | 95.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15886 | 0.15886 | 0.15886 | 0.0 | 1.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34104 | 0.34104 | 0.34104 | 0.0 | 2.65 Other | | 0.05954 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341110 ave 341110 max 341110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341110 Ave neighs/atom = 85.2775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.926822590895, Press = -0.107004609473677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13819.416 -13819.416 -13951.316 -13951.316 255.16987 255.16987 48039.023 48039.023 1352.182 1352.182 38000 -13816.26 -13816.26 -13945.49 -13945.49 250.00506 250.00506 48097.887 48097.887 308.17191 308.17191 Loop time of 12.5353 on 1 procs for 1000 steps with 4000 atoms Performance: 6.893 ns/day, 3.482 hours/ns, 79.775 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.933 | 11.933 | 11.933 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11867 | 0.11867 | 0.11867 | 0.0 | 0.95 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46398 | 0.46398 | 0.46398 | 0.0 | 3.70 Other | | 0.01956 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341566 ave 341566 max 341566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341566 Ave neighs/atom = 85.3915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.938870063686, Press = 0.416653709010269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13816.26 -13816.26 -13945.49 -13945.49 250.00506 250.00506 48097.887 48097.887 308.17191 308.17191 39000 -13818.454 -13818.454 -13949.892 -13949.892 254.27512 254.27512 48151.172 48151.172 -2160.6548 -2160.6548 Loop time of 11.2542 on 1 procs for 1000 steps with 4000 atoms Performance: 7.677 ns/day, 3.126 hours/ns, 88.856 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.896 | 10.896 | 10.896 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057848 | 0.057848 | 0.057848 | 0.0 | 0.51 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26116 | 0.26116 | 0.26116 | 0.0 | 2.32 Other | | 0.03953 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341120 ave 341120 max 341120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341120 Ave neighs/atom = 85.28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.934381132835, Press = -0.626055722754653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13818.454 -13818.454 -13949.892 -13949.892 254.27512 254.27512 48151.172 48151.172 -2160.6548 -2160.6548 40000 -13817.662 -13817.662 -13949.003 -13949.003 254.08851 254.08851 48060.694 48060.694 1037.3117 1037.3117 Loop time of 10.2827 on 1 procs for 1000 steps with 4000 atoms Performance: 8.402 ns/day, 2.856 hours/ns, 97.251 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9449 | 9.9449 | 9.9449 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057704 | 0.057704 | 0.057704 | 0.0 | 0.56 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24073 | 0.24073 | 0.24073 | 0.0 | 2.34 Other | | 0.03936 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341082 ave 341082 max 341082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341082 Ave neighs/atom = 85.2705 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.950771185557, Press = -0.926112254819712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13817.662 -13817.662 -13949.003 -13949.003 254.08851 254.08851 48060.694 48060.694 1037.3117 1037.3117 41000 -13820.799 -13820.799 -13949.561 -13949.561 249.09838 249.09838 48125.514 48125.514 -1365.5994 -1365.5994 Loop time of 10.1099 on 1 procs for 1000 steps with 4000 atoms Performance: 8.546 ns/day, 2.808 hours/ns, 98.913 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7987 | 9.7987 | 9.7987 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0384 | 0.0384 | 0.0384 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23309 | 0.23309 | 0.23309 | 0.0 | 2.31 Other | | 0.03968 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341268 ave 341268 max 341268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341268 Ave neighs/atom = 85.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.924633254161, Press = -0.115235488670198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13820.799 -13820.799 -13949.561 -13949.561 249.09838 249.09838 48125.514 48125.514 -1365.5994 -1365.5994 42000 -13816.839 -13816.839 -13949.392 -13949.392 256.43329 256.43329 48087.764 48087.764 164.82191 164.82191 Loop time of 12.0156 on 1 procs for 1000 steps with 4000 atoms Performance: 7.191 ns/day, 3.338 hours/ns, 83.225 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.659 | 11.659 | 11.659 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037867 | 0.037867 | 0.037867 | 0.0 | 0.32 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.27969 | 0.27969 | 0.27969 | 0.0 | 2.33 Other | | 0.03931 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341118 ave 341118 max 341118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341118 Ave neighs/atom = 85.2795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.927722162507, Press = -1.03745779335686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13816.839 -13816.839 -13949.392 -13949.392 256.43329 256.43329 48087.764 48087.764 164.82191 164.82191 43000 -13817.738 -13817.738 -13947.975 -13947.975 251.95059 251.95059 48091.669 48091.669 113.08294 113.08294 Loop time of 12.8974 on 1 procs for 1000 steps with 4000 atoms Performance: 6.699 ns/day, 3.583 hours/ns, 77.535 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.497 | 12.497 | 12.497 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098643 | 0.098643 | 0.098643 | 0.0 | 0.76 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26225 | 0.26225 | 0.26225 | 0.0 | 2.03 Other | | 0.03954 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341184 ave 341184 max 341184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341184 Ave neighs/atom = 85.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.90625106644, Press = 0.11618204943377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13817.738 -13817.738 -13947.975 -13947.975 251.95059 251.95059 48091.669 48091.669 113.08294 113.08294 44000 -13817.968 -13817.968 -13946.765 -13946.765 249.16579 249.16579 48115.682 48115.682 -450.94471 -450.94471 Loop time of 12.0643 on 1 procs for 1000 steps with 4000 atoms Performance: 7.162 ns/day, 3.351 hours/ns, 82.889 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.727 | 11.727 | 11.727 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05797 | 0.05797 | 0.05797 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26029 | 0.26029 | 0.26029 | 0.0 | 2.16 Other | | 0.01929 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341276 ave 341276 max 341276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341276 Ave neighs/atom = 85.319 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.901558496762, Press = -0.305738225311645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13817.968 -13817.968 -13946.765 -13946.765 249.16579 249.16579 48115.682 48115.682 -450.94471 -450.94471 45000 -13819.739 -13819.739 -13949.791 -13949.791 251.59384 251.59384 48067.678 48067.678 693.29348 693.29348 Loop time of 11.2622 on 1 procs for 1000 steps with 4000 atoms Performance: 7.672 ns/day, 3.128 hours/ns, 88.792 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.944 | 10.944 | 10.944 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098254 | 0.098254 | 0.098254 | 0.0 | 0.87 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20035 | 0.20035 | 0.20035 | 0.0 | 1.78 Other | | 0.01938 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341102 ave 341102 max 341102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341102 Ave neighs/atom = 85.2755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.926863846355, Press = -0.915489459639757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13819.739 -13819.739 -13949.791 -13949.791 251.59384 251.59384 48067.678 48067.678 693.29348 693.29348 46000 -13816.716 -13816.716 -13945.356 -13945.356 248.86277 248.86277 48117.298 48117.298 -350.47524 -350.47524 Loop time of 9.25799 on 1 procs for 1000 steps with 4000 atoms Performance: 9.332 ns/day, 2.572 hours/ns, 108.015 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8891 | 8.8891 | 8.8891 | 0.0 | 96.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038025 | 0.038025 | 0.038025 | 0.0 | 0.41 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26132 | 0.26132 | 0.26132 | 0.0 | 2.82 Other | | 0.06954 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341260 ave 341260 max 341260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341260 Ave neighs/atom = 85.315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.927051525264, Press = 0.760010528761246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13816.716 -13816.716 -13945.356 -13945.356 248.86277 248.86277 48117.298 48117.298 -350.47524 -350.47524 47000 -13818.882 -13818.882 -13949.69 -13949.69 253.05678 253.05678 48096.992 48096.992 -284.10175 -284.10175 Loop time of 10.8086 on 1 procs for 1000 steps with 4000 atoms Performance: 7.994 ns/day, 3.002 hours/ns, 92.519 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.512 | 10.512 | 10.512 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038113 | 0.038113 | 0.038113 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23952 | 0.23952 | 0.23952 | 0.0 | 2.22 Other | | 0.01915 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341008 ave 341008 max 341008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341008 Ave neighs/atom = 85.252 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.955660527706, Press = -1.48224376289163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13818.882 -13818.882 -13949.69 -13949.69 253.05678 253.05678 48096.992 48096.992 -284.10175 -284.10175 48000 -13813.349 -13813.349 -13945.55 -13945.55 255.75201 255.75201 48104.141 48104.141 370.7814 370.7814 Loop time of 12.1582 on 1 procs for 1000 steps with 4000 atoms Performance: 7.106 ns/day, 3.377 hours/ns, 82.249 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.688 | 11.688 | 11.688 | 0.0 | 96.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10846 | 0.10846 | 0.10846 | 0.0 | 0.89 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3424 | 0.3424 | 0.3424 | 0.0 | 2.82 Other | | 0.01959 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341276 ave 341276 max 341276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341276 Ave neighs/atom = 85.319 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.984859807353, Press = 0.255896986224293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13813.349 -13813.349 -13945.55 -13945.55 255.75201 255.75201 48104.141 48104.141 370.7814 370.7814 49000 -13819.64 -13819.64 -13948.74 -13948.74 249.753 249.753 48106.425 48106.425 -447.5562 -447.5562 Loop time of 10.9997 on 1 procs for 1000 steps with 4000 atoms Performance: 7.855 ns/day, 3.055 hours/ns, 90.911 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.509 | 10.509 | 10.509 | 0.0 | 95.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098704 | 0.098704 | 0.098704 | 0.0 | 0.90 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.31282 | 0.31282 | 0.31282 | 0.0 | 2.84 Other | | 0.07952 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341010 ave 341010 max 341010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341010 Ave neighs/atom = 85.2525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 48092.6600149527 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0