# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.1555768325924873*${_u_distance} variable latticeconst_converted equal 3.1555768325924873*1 lattice bcc ${latticeconst_converted} lattice bcc 3.15557683259249 Lattice spacing in x,y,z = 3.15558 3.15558 3.15558 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.5558 31.5558 31.5558) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.010318 secs variable mass_converted equal 183.84*${_u_mass} variable mass_converted equal 183.84*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_W__MO_390128289865_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * W mass 1 ${mass_converted} mass 1 183.84 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31422.177442676 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31422.177442676/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31422.177442676/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31422.177442676/(1*1*${_u_distance}) variable V0_metal equal 31422.177442676/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31422.177442676*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31422.177442676 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.4164 ghost atom cutoff = 10.4164 binsize = 5.20821, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4164 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.805 | 5.805 | 5.805 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17399.914 -17399.914 -17480.829 -17480.829 313.15 313.15 31422.177 31422.177 2750.5749 2750.5749 1000 -17317.545 -17317.545 -17401.094 -17401.094 323.34512 323.34512 31567.933 31567.933 -2057.7883 -2057.7883 Loop time of 29.8792 on 1 procs for 1000 steps with 2000 atoms Performance: 2.892 ns/day, 8.300 hours/ns, 33.468 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.502 | 29.502 | 29.502 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14124 | 0.14124 | 0.14124 | 0.0 | 0.47 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.20236 | 0.20236 | 0.20236 | 0.0 | 0.68 Other | | 0.03322 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 612000 ave 612000 max 612000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612000 Ave neighs/atom = 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17317.545 -17317.545 -17401.094 -17401.094 323.34512 323.34512 31567.933 31567.933 -2057.7883 -2057.7883 2000 -17318.931 -17318.931 -17399.803 -17399.803 312.98506 312.98506 31546.861 31546.861 86.655376 86.655376 Loop time of 30.634 on 1 procs for 1000 steps with 2000 atoms Performance: 2.820 ns/day, 8.509 hours/ns, 32.644 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.223 | 30.223 | 30.223 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14102 | 0.14102 | 0.14102 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23253 | 0.23253 | 0.23253 | 0.0 | 0.76 Other | | 0.03691 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611986 ave 611986 max 611986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611986 Ave neighs/atom = 305.993 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17318.931 -17318.931 -17399.803 -17399.803 312.98506 312.98506 31546.861 31546.861 86.655376 86.655376 3000 -17320.969 -17320.969 -17402.113 -17402.113 314.03373 314.03373 31534.388 31534.388 1209.0924 1209.0924 Loop time of 29.0372 on 1 procs for 1000 steps with 2000 atoms Performance: 2.975 ns/day, 8.066 hours/ns, 34.439 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.733 | 28.733 | 28.733 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060858 | 0.060858 | 0.060858 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23011 | 0.23011 | 0.23011 | 0.0 | 0.79 Other | | 0.01314 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611064 ave 611064 max 611064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611064 Ave neighs/atom = 305.532 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17320.969 -17320.969 -17402.113 -17402.113 314.03373 314.03373 31534.388 31534.388 1209.0924 1209.0924 4000 -17316.019 -17316.019 -17398.76 -17398.76 320.213 320.213 31562.363 31562.363 -1361.8886 -1361.8886 Loop time of 29.6273 on 1 procs for 1000 steps with 2000 atoms Performance: 2.916 ns/day, 8.230 hours/ns, 33.753 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.215 | 29.215 | 29.215 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.101 | 0.101 | 0.101 | 0.0 | 0.34 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.25773 | 0.25773 | 0.25773 | 0.0 | 0.87 Other | | 0.05308 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612736 ave 612736 max 612736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612736 Ave neighs/atom = 306.368 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17316.019 -17316.019 -17398.76 -17398.76 320.213 320.213 31562.363 31562.363 -1361.8886 -1361.8886 5000 -17320.757 -17320.757 -17400.365 -17400.365 308.09331 308.09331 31537.406 31537.406 1041.7093 1041.7093 Loop time of 30.5499 on 1 procs for 1000 steps with 2000 atoms Performance: 2.828 ns/day, 8.486 hours/ns, 32.733 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.293 | 30.293 | 30.293 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080933 | 0.080933 | 0.080933 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12274 | 0.12274 | 0.12274 | 0.0 | 0.40 Other | | 0.05321 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611232 ave 611232 max 611232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611232 Ave neighs/atom = 305.616 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 307.657619147485, Press = -7.70016293444967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17320.757 -17320.757 -17400.365 -17400.365 308.09331 308.09331 31537.406 31537.406 1041.7093 1041.7093 6000 -17318.867 -17318.867 -17397.905 -17397.905 305.88664 305.88664 31562.51 31562.51 -1344.5006 -1344.5006 Loop time of 28.8781 on 1 procs for 1000 steps with 2000 atoms Performance: 2.992 ns/day, 8.022 hours/ns, 34.628 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.52 | 28.52 | 28.52 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04951 | 0.04951 | 0.04951 | 0.0 | 0.17 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.24579 | 0.24579 | 0.24579 | 0.0 | 0.85 Other | | 0.06315 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613114 ave 613114 max 613114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613114 Ave neighs/atom = 306.557 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.861979106728, Press = 14.9209704535169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17318.867 -17318.867 -17397.905 -17397.905 305.88664 305.88664 31562.51 31562.51 -1344.5006 -1344.5006 7000 -17316.554 -17316.554 -17400.573 -17400.573 325.16055 325.16055 31528.128 31528.128 2073.9355 2073.9355 Loop time of 27.718 on 1 procs for 1000 steps with 2000 atoms Performance: 3.117 ns/day, 7.699 hours/ns, 36.078 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.368 | 27.368 | 27.368 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090728 | 0.090728 | 0.090728 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24654 | 0.24654 | 0.24654 | 0.0 | 0.89 Other | | 0.01317 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611328 ave 611328 max 611328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611328 Ave neighs/atom = 305.664 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.646214164612, Press = 8.94611132821296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17316.554 -17316.554 -17400.573 -17400.573 325.16055 325.16055 31528.128 31528.128 2073.9355 2073.9355 8000 -17319.446 -17319.446 -17400.389 -17400.389 313.25559 313.25559 31570.126 31570.126 -2426.146 -2426.146 Loop time of 28.1301 on 1 procs for 1000 steps with 2000 atoms Performance: 3.071 ns/day, 7.814 hours/ns, 35.549 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.718 | 27.718 | 27.718 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16357 | 0.16357 | 0.16357 | 0.0 | 0.58 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.23576 | 0.23576 | 0.23576 | 0.0 | 0.84 Other | | 0.01297 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612876 ave 612876 max 612876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612876 Ave neighs/atom = 306.438 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.844350442517, Press = 2.13433191867653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17319.446 -17319.446 -17400.389 -17400.389 313.25559 313.25559 31570.126 31570.126 -2426.146 -2426.146 9000 -17317.936 -17317.936 -17398.728 -17398.728 312.6706 312.6706 31518.901 31518.901 3247.2089 3247.2089 Loop time of 27.9121 on 1 procs for 1000 steps with 2000 atoms Performance: 3.095 ns/day, 7.753 hours/ns, 35.827 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.603 | 27.603 | 27.603 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060901 | 0.060901 | 0.060901 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21535 | 0.21535 | 0.21535 | 0.0 | 0.77 Other | | 0.03302 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611398 ave 611398 max 611398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611398 Ave neighs/atom = 305.699 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.796044162143, Press = 13.1705317982842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17317.936 -17317.936 -17398.728 -17398.728 312.6706 312.6706 31518.901 31518.901 3247.2089 3247.2089 10000 -17319.693 -17319.693 -17398.235 -17398.235 303.96603 303.96603 31583.193 31583.193 -3553.2784 -3553.2784 Loop time of 26.4471 on 1 procs for 1000 steps with 2000 atoms Performance: 3.267 ns/day, 7.346 hours/ns, 37.811 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.128 | 26.128 | 26.128 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10078 | 0.10078 | 0.10078 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18555 | 0.18555 | 0.18555 | 0.0 | 0.70 Other | | 0.0331 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613696 ave 613696 max 613696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613696 Ave neighs/atom = 306.848 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.16675864129, Press = -11.4585658101167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17319.693 -17319.693 -17398.235 -17398.235 303.96603 303.96603 31583.193 31583.193 -3553.2784 -3553.2784 11000 -17319.861 -17319.861 -17399.257 -17399.257 307.26911 307.26911 31539.358 31539.358 963.17279 963.17279 Loop time of 26.9555 on 1 procs for 1000 steps with 2000 atoms Performance: 3.205 ns/day, 7.488 hours/ns, 37.098 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.613 | 26.613 | 26.613 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083627 | 0.083627 | 0.083627 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22604 | 0.22604 | 0.22604 | 0.0 | 0.84 Other | | 0.03314 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610798 ave 610798 max 610798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610798 Ave neighs/atom = 305.399 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.182677957721, Press = 10.8407016516557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17319.861 -17319.861 -17399.257 -17399.257 307.26911 307.26911 31539.358 31539.358 963.17279 963.17279 12000 -17321.317 -17321.317 -17402.367 -17402.367 313.67375 313.67375 31539.95 31539.95 540.03141 540.03141 Loop time of 27.4072 on 1 procs for 1000 steps with 2000 atoms Performance: 3.152 ns/day, 7.613 hours/ns, 36.487 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.073 | 27.073 | 27.073 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074217 | 0.074217 | 0.074217 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24655 | 0.24655 | 0.24655 | 0.0 | 0.90 Other | | 0.01303 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612772 ave 612772 max 612772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612772 Ave neighs/atom = 306.386 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.294141650587, Press = -2.2189761313824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17321.317 -17321.317 -17402.367 -17402.367 313.67375 313.67375 31539.95 31539.95 540.03141 540.03141 13000 -17318.241 -17318.241 -17397.745 -17397.745 307.68979 307.68979 31553.996 31553.996 -423.85938 -423.85938 Loop time of 26.6012 on 1 procs for 1000 steps with 2000 atoms Performance: 3.248 ns/day, 7.389 hours/ns, 37.592 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.35 | 26.35 | 26.35 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070684 | 0.070684 | 0.070684 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16718 | 0.16718 | 0.16718 | 0.0 | 0.63 Other | | 0.01308 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612574 ave 612574 max 612574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612574 Ave neighs/atom = 306.287 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.312535899142, Press = 7.91948721002946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17318.241 -17318.241 -17397.745 -17397.745 307.68979 307.68979 31553.996 31553.996 -423.85938 -423.85938 14000 -17317.485 -17317.485 -17398.06 -17398.06 311.82979 311.82979 31537.978 31537.978 1255.5555 1255.5555 Loop time of 24.7793 on 1 procs for 1000 steps with 2000 atoms Performance: 3.487 ns/day, 6.883 hours/ns, 40.356 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.379 | 24.379 | 24.379 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13083 | 0.13083 | 0.13083 | 0.0 | 0.53 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.25607 | 0.25607 | 0.25607 | 0.0 | 1.03 Other | | 0.01307 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612084 ave 612084 max 612084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612084 Ave neighs/atom = 306.042 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.420672531688, Press = -2.27969356632073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17317.485 -17317.485 -17398.06 -17398.06 311.82979 311.82979 31537.978 31537.978 1255.5555 1255.5555 15000 -17320.327 -17320.327 -17400.412 -17400.412 309.93866 309.93866 31586.841 31586.841 -4138.0171 -4138.0171 Loop time of 24.5302 on 1 procs for 1000 steps with 2000 atoms Performance: 3.522 ns/day, 6.814 hours/ns, 40.766 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.201 | 24.201 | 24.201 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12051 | 0.12051 | 0.12051 | 0.0 | 0.49 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.17567 | 0.17567 | 0.17567 | 0.0 | 0.72 Other | | 0.03301 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612722 ave 612722 max 612722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612722 Ave neighs/atom = 306.361 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.489717843443, Press = 4.02548526432035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17320.327 -17320.327 -17400.412 -17400.412 309.93866 309.93866 31586.841 31586.841 -4138.0171 -4138.0171 16000 -17321.845 -17321.845 -17401.821 -17401.821 309.51749 309.51749 31491.823 31491.823 5612.1081 5612.1081 Loop time of 23.3577 on 1 procs for 1000 steps with 2000 atoms Performance: 3.699 ns/day, 6.488 hours/ns, 42.812 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.102 | 23.102 | 23.102 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096351 | 0.096351 | 0.096351 | 0.0 | 0.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14613 | 0.14613 | 0.14613 | 0.0 | 0.63 Other | | 0.013 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611164 ave 611164 max 611164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611164 Ave neighs/atom = 305.582 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.426957852945, Press = 0.780886090988406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17321.845 -17321.845 -17401.821 -17401.821 309.51749 309.51749 31491.823 31491.823 5612.1081 5612.1081 17000 -17319.192 -17319.192 -17399.291 -17399.291 309.98869 309.98869 31573.235 31573.235 -2626.0124 -2626.0124 Loop time of 25.2602 on 1 procs for 1000 steps with 2000 atoms Performance: 3.420 ns/day, 7.017 hours/ns, 39.588 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.033 | 25.033 | 25.033 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040294 | 0.040294 | 0.040294 | 0.0 | 0.16 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13348 | 0.13348 | 0.13348 | 0.0 | 0.53 Other | | 0.05313 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 614386 ave 614386 max 614386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 614386 Ave neighs/atom = 307.193 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.407408337284, Press = 1.17925850903281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17319.192 -17319.192 -17399.291 -17399.291 309.98869 309.98869 31573.235 31573.235 -2626.0124 -2626.0124 18000 -17316.852 -17316.852 -17398.688 -17398.688 316.71605 316.71605 31535.897 31535.897 1454.6634 1454.6634 Loop time of 23.7959 on 1 procs for 1000 steps with 2000 atoms Performance: 3.631 ns/day, 6.610 hours/ns, 42.024 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.506 | 23.506 | 23.506 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058887 | 0.058887 | 0.058887 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21778 | 0.21778 | 0.21778 | 0.0 | 0.92 Other | | 0.01313 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610942 ave 610942 max 610942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610942 Ave neighs/atom = 305.471 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.425713918387, Press = 3.36043212774178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17316.852 -17316.852 -17398.688 -17398.688 316.71605 316.71605 31535.897 31535.897 1454.6634 1454.6634 19000 -17321.454 -17321.454 -17399.981 -17399.981 303.9093 303.9093 31562.478 31562.478 -1668.6863 -1668.6863 Loop time of 22.7368 on 1 procs for 1000 steps with 2000 atoms Performance: 3.800 ns/day, 6.316 hours/ns, 43.982 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.439 | 22.439 | 22.439 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040146 | 0.040146 | 0.040146 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2452 | 0.2452 | 0.2452 | 0.0 | 1.08 Other | | 0.01281 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613006 ave 613006 max 613006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613006 Ave neighs/atom = 306.503 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.478106680821, Press = -0.359335266098562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17321.454 -17321.454 -17399.981 -17399.981 303.9093 303.9093 31562.478 31562.478 -1668.6863 -1668.6863 20000 -17317.745 -17317.745 -17400.068 -17400.068 318.5976 318.5976 31521.011 31521.011 2857.3922 2857.3922 Loop time of 22.9402 on 1 procs for 1000 steps with 2000 atoms Performance: 3.766 ns/day, 6.372 hours/ns, 43.592 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.661 | 22.661 | 22.661 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080133 | 0.080133 | 0.080133 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16609 | 0.16609 | 0.16609 | 0.0 | 0.72 Other | | 0.03306 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611552 ave 611552 max 611552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611552 Ave neighs/atom = 305.776 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.465409229491, Press = 6.68495332186647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17317.745 -17317.745 -17400.068 -17400.068 318.5976 318.5976 31521.011 31521.011 2857.3922 2857.3922 21000 -17318.982 -17318.982 -17400.395 -17400.395 315.07819 315.07819 31571.18 31571.18 -2526.0305 -2526.0305 Loop time of 22.9408 on 1 procs for 1000 steps with 2000 atoms Performance: 3.766 ns/day, 6.372 hours/ns, 43.591 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.662 | 22.662 | 22.662 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08015 | 0.08015 | 0.08015 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16556 | 0.16556 | 0.16556 | 0.0 | 0.72 Other | | 0.0329 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613324 ave 613324 max 613324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613324 Ave neighs/atom = 306.662 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.424093530118, Press = -3.5450150819628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17318.982 -17318.982 -17400.395 -17400.395 315.07819 315.07819 31571.18 31571.18 -2526.0305 -2526.0305 22000 -17317.169 -17317.169 -17398.993 -17398.993 316.66862 316.66862 31546.058 31546.058 364.68982 364.68982 Loop time of 19.5544 on 1 procs for 1000 steps with 2000 atoms Performance: 4.418 ns/day, 5.432 hours/ns, 51.139 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.333 | 19.333 | 19.333 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080526 | 0.080526 | 0.080526 | 0.0 | 0.41 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.12746 | 0.12746 | 0.12746 | 0.0 | 0.65 Other | | 0.01295 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611240 ave 611240 max 611240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611240 Ave neighs/atom = 305.62 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.618032191538, Press = 4.28730526216488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17317.169 -17317.169 -17398.993 -17398.993 316.66862 316.66862 31546.058 31546.058 364.68982 364.68982 23000 -17319.768 -17319.768 -17399.657 -17399.657 309.17635 309.17635 31540.783 31540.783 729.41291 729.41291 Loop time of 21.9721 on 1 procs for 1000 steps with 2000 atoms Performance: 3.932 ns/day, 6.103 hours/ns, 45.512 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.713 | 21.713 | 21.713 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060254 | 0.060254 | 0.060254 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14611 | 0.14611 | 0.14611 | 0.0 | 0.66 Other | | 0.05285 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612324 ave 612324 max 612324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612324 Ave neighs/atom = 306.162 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.579352921512, Press = 0.112615916039865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17319.768 -17319.768 -17399.657 -17399.657 309.17635 309.17635 31540.783 31540.783 729.41291 729.41291 24000 -17315.497 -17315.497 -17397.441 -17397.441 317.13181 317.13181 31568.034 31568.034 -1707.9865 -1707.9865 Loop time of 20.8924 on 1 procs for 1000 steps with 2000 atoms Performance: 4.135 ns/day, 5.803 hours/ns, 47.864 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.671 | 20.671 | 20.671 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060682 | 0.060682 | 0.060682 | 0.0 | 0.29 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14797 | 0.14797 | 0.14797 | 0.0 | 0.71 Other | | 0.01289 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612318 ave 612318 max 612318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612318 Ave neighs/atom = 306.159 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.728256253145, Press = 2.55712686593974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17315.497 -17315.497 -17397.441 -17397.441 317.13181 317.13181 31568.034 31568.034 -1707.9865 -1707.9865 25000 -17319.339 -17319.339 -17399.707 -17399.707 311.0346 311.0346 31505.324 31505.324 4444.5499 4444.5499 Loop time of 19.9238 on 1 procs for 1000 steps with 2000 atoms Performance: 4.337 ns/day, 5.534 hours/ns, 50.191 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.683 | 19.683 | 19.683 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040391 | 0.040391 | 0.040391 | 0.0 | 0.20 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18775 | 0.18775 | 0.18775 | 0.0 | 0.94 Other | | 0.01301 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611660 ave 611660 max 611660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611660 Ave neighs/atom = 305.83 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.803595631164, Press = 0.685882481000613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17319.339 -17319.339 -17399.707 -17399.707 311.0346 311.0346 31505.324 31505.324 4444.5499 4444.5499 26000 -17317.17 -17317.17 -17398.446 -17398.446 314.54821 314.54821 31601.7 31601.7 -5310.9705 -5310.9705 Loop time of 18.5904 on 1 procs for 1000 steps with 2000 atoms Performance: 4.648 ns/day, 5.164 hours/ns, 53.791 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.419 | 18.419 | 18.419 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040344 | 0.040344 | 0.040344 | 0.0 | 0.22 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11792 | 0.11792 | 0.11792 | 0.0 | 0.63 Other | | 0.01316 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613510 ave 613510 max 613510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613510 Ave neighs/atom = 306.755 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.756117049504, Press = 0.822479549964446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17317.17 -17317.17 -17398.446 -17398.446 314.54821 314.54821 31601.7 31601.7 -5310.9705 -5310.9705 27000 -17320.286 -17320.286 -17399.823 -17399.823 307.81532 307.81532 31527.818 31527.818 2032.1631 2032.1631 Loop time of 23.278 on 1 procs for 1000 steps with 2000 atoms Performance: 3.712 ns/day, 6.466 hours/ns, 42.959 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.986 | 22.986 | 22.986 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10198 | 0.10198 | 0.10198 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15652 | 0.15652 | 0.15652 | 0.0 | 0.67 Other | | 0.03308 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610358 ave 610358 max 610358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610358 Ave neighs/atom = 305.179 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.781048049979, Press = 1.59157888800031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17320.286 -17320.286 -17399.823 -17399.823 307.81532 307.81532 31527.818 31527.818 2032.1631 2032.1631 28000 -17317.192 -17317.192 -17399.456 -17399.456 318.37012 318.37012 31556.098 31556.098 -712.01842 -712.01842 Loop time of 23.3628 on 1 procs for 1000 steps with 2000 atoms Performance: 3.698 ns/day, 6.490 hours/ns, 42.803 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.063 | 23.063 | 23.063 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040883 | 0.040883 | 0.040883 | 0.0 | 0.17 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22546 | 0.22546 | 0.22546 | 0.0 | 0.97 Other | | 0.03315 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612834 ave 612834 max 612834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612834 Ave neighs/atom = 306.417 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.802337741059, Press = 1.19223968586604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17317.192 -17317.192 -17399.456 -17399.456 318.37012 318.37012 31556.098 31556.098 -712.01842 -712.01842 29000 -17318.89 -17318.89 -17400.009 -17400.009 313.93884 313.93884 31538.583 31538.583 861.44726 861.44726 Loop time of 23.4322 on 1 procs for 1000 steps with 2000 atoms Performance: 3.687 ns/day, 6.509 hours/ns, 42.676 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.141 | 23.141 | 23.141 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10084 | 0.10084 | 0.10084 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17739 | 0.17739 | 0.17739 | 0.0 | 0.76 Other | | 0.01317 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612374 ave 612374 max 612374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612374 Ave neighs/atom = 306.187 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.786031929586, Press = 2.82411035966292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17318.89 -17318.89 -17400.009 -17400.009 313.93884 313.93884 31538.583 31538.583 861.44726 861.44726 30000 -17318.924 -17318.924 -17398.917 -17398.917 309.58126 309.58126 31554.368 31554.368 -494.78904 -494.78904 Loop time of 23.3135 on 1 procs for 1000 steps with 2000 atoms Performance: 3.706 ns/day, 6.476 hours/ns, 42.894 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.975 | 22.975 | 22.975 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11819 | 0.11819 | 0.11819 | 0.0 | 0.51 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18702 | 0.18702 | 0.18702 | 0.0 | 0.80 Other | | 0.03312 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611946 ave 611946 max 611946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611946 Ave neighs/atom = 305.973 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.692710252875, Press = -1.52719045044087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17318.924 -17318.924 -17398.917 -17398.917 309.58126 309.58126 31554.368 31554.368 -494.78904 -494.78904 31000 -17320.053 -17320.053 -17400.311 -17400.311 310.6081 310.6081 31553.484 31553.484 -798.5689 -798.5689 Loop time of 23.4126 on 1 procs for 1000 steps with 2000 atoms Performance: 3.690 ns/day, 6.504 hours/ns, 42.712 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.071 | 23.071 | 23.071 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14145 | 0.14145 | 0.14145 | 0.0 | 0.60 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.16722 | 0.16722 | 0.16722 | 0.0 | 0.71 Other | | 0.03304 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612608 ave 612608 max 612608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612608 Ave neighs/atom = 306.304 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.621013117668, Press = 4.47479549827239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17320.053 -17320.053 -17400.311 -17400.311 310.6081 310.6081 31553.484 31553.484 -798.5689 -798.5689 32000 -17316.618 -17316.618 -17398.71 -17398.71 317.70267 317.70267 31541.072 31541.072 908.37964 908.37964 Loop time of 23.3686 on 1 procs for 1000 steps with 2000 atoms Performance: 3.697 ns/day, 6.491 hours/ns, 42.792 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.134 | 23.134 | 23.134 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04128 | 0.04128 | 0.04128 | 0.0 | 0.18 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18062 | 0.18062 | 0.18062 | 0.0 | 0.77 Other | | 0.01297 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611452 ave 611452 max 611452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611452 Ave neighs/atom = 305.726 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.595602220889, Press = 0.0386306310385673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17316.618 -17316.618 -17398.71 -17398.71 317.70267 317.70267 31541.072 31541.072 908.37964 908.37964 33000 -17321.06 -17321.06 -17402.177 -17402.177 313.92933 313.92933 31553.782 31553.782 -967.57626 -967.57626 Loop time of 23.5415 on 1 procs for 1000 steps with 2000 atoms Performance: 3.670 ns/day, 6.539 hours/ns, 42.478 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.238 | 23.238 | 23.238 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14227 | 0.14227 | 0.14227 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14836 | 0.14836 | 0.14836 | 0.0 | 0.63 Other | | 0.01325 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612854 ave 612854 max 612854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612854 Ave neighs/atom = 306.427 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.539927869162, Press = 1.37095039294643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17321.06 -17321.06 -17402.177 -17402.177 313.92933 313.92933 31553.782 31553.782 -967.57626 -967.57626 34000 -17317.968 -17317.968 -17398.112 -17398.112 310.16728 310.16728 31531.398 31531.398 1938.0346 1938.0346 Loop time of 23.3051 on 1 procs for 1000 steps with 2000 atoms Performance: 3.707 ns/day, 6.474 hours/ns, 42.909 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.044 | 23.044 | 23.044 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060984 | 0.060984 | 0.060984 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1667 | 0.1667 | 0.1667 | 0.0 | 0.72 Other | | 0.03303 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611610 ave 611610 max 611610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611610 Ave neighs/atom = 305.805 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.499126180898, Press = 1.85368889463601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17317.968 -17317.968 -17398.112 -17398.112 310.16728 310.16728 31531.398 31531.398 1938.0346 1938.0346 35000 -17322.191 -17322.191 -17400.153 -17400.153 301.71942 301.71942 31570.658 31570.658 -2541.4152 -2541.4152 Loop time of 23.3029 on 1 procs for 1000 steps with 2000 atoms Performance: 3.708 ns/day, 6.473 hours/ns, 42.913 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.061 | 23.061 | 23.061 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041178 | 0.041178 | 0.041178 | 0.0 | 0.18 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18739 | 0.18739 | 0.18739 | 0.0 | 0.80 Other | | 0.01315 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613294 ave 613294 max 613294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613294 Ave neighs/atom = 306.647 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.368763186583, Press = -0.771280850339572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17322.191 -17322.191 -17400.153 -17400.153 301.71942 301.71942 31570.658 31570.658 -2541.4152 -2541.4152 36000 -17319.458 -17319.458 -17399.966 -17399.966 311.57293 311.57293 31527.616 31527.616 2122.0822 2122.0822 Loop time of 23.2143 on 1 procs for 1000 steps with 2000 atoms Performance: 3.722 ns/day, 6.448 hours/ns, 43.077 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.953 | 22.953 | 22.953 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080925 | 0.080925 | 0.080925 | 0.0 | 0.35 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12715 | 0.12715 | 0.12715 | 0.0 | 0.55 Other | | 0.05315 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610768 ave 610768 max 610768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610768 Ave neighs/atom = 305.384 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.339848755701, Press = 3.63685713933282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17319.458 -17319.458 -17399.966 -17399.966 311.57293 311.57293 31527.616 31527.616 2122.0822 2122.0822 37000 -17317.65 -17317.65 -17397.69 -17397.69 309.76322 309.76322 31553.982 31553.982 -528.55116 -528.55116 Loop time of 23.1467 on 1 procs for 1000 steps with 2000 atoms Performance: 3.733 ns/day, 6.430 hours/ns, 43.203 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.826 | 22.826 | 22.826 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060953 | 0.060953 | 0.060953 | 0.0 | 0.26 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.24697 | 0.24697 | 0.24697 | 0.0 | 1.07 Other | | 0.01316 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613086 ave 613086 max 613086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613086 Ave neighs/atom = 306.543 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.335636433539, Press = -0.511045432710152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17317.65 -17317.65 -17397.69 -17397.69 309.76322 309.76322 31553.982 31553.982 -528.55116 -528.55116 38000 -17318.12 -17318.12 -17399.163 -17399.163 313.64578 313.64578 31550.711 31550.711 -191.81217 -191.81217 Loop time of 23.3536 on 1 procs for 1000 steps with 2000 atoms Performance: 3.700 ns/day, 6.487 hours/ns, 42.820 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.122 | 23.122 | 23.122 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060935 | 0.060935 | 0.060935 | 0.0 | 0.26 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.13694 | 0.13694 | 0.13694 | 0.0 | 0.59 Other | | 0.03319 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611566 ave 611566 max 611566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611566 Ave neighs/atom = 305.783 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.324287289228, Press = 1.04400522119715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17318.12 -17318.12 -17399.163 -17399.163 313.64578 313.64578 31550.711 31550.711 -191.81217 -191.81217 39000 -17323.446 -17323.446 -17401.813 -17401.813 303.28888 303.28888 31541.102 31541.102 266.56024 266.56024 Loop time of 23.3048 on 1 procs for 1000 steps with 2000 atoms Performance: 3.707 ns/day, 6.474 hours/ns, 42.910 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.023 | 23.023 | 23.023 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10119 | 0.10119 | 0.10119 | 0.0 | 0.43 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.16737 | 0.16737 | 0.16737 | 0.0 | 0.72 Other | | 0.01359 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612316 ave 612316 max 612316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612316 Ave neighs/atom = 306.158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.286363771127, Press = 0.947565520493558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17323.446 -17323.446 -17401.813 -17401.813 303.28888 303.28888 31541.102 31541.102 266.56024 266.56024 40000 -17317.96 -17317.96 -17400.569 -17400.569 319.70655 319.70655 31561.35 31561.35 -1498.7932 -1498.7932 Loop time of 23.3505 on 1 procs for 1000 steps with 2000 atoms Performance: 3.700 ns/day, 6.486 hours/ns, 42.826 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.029 | 23.029 | 23.029 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081136 | 0.081136 | 0.081136 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18685 | 0.18685 | 0.18685 | 0.0 | 0.80 Other | | 0.05324 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611678 ave 611678 max 611678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611678 Ave neighs/atom = 305.839 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.199426249757, Press = 0.590363065164731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17317.96 -17317.96 -17400.569 -17400.569 319.70655 319.70655 31561.35 31561.35 -1498.7932 -1498.7932 41000 -17321.788 -17321.788 -17401.695 -17401.695 309.24691 309.24691 31523.34 31523.34 2235.6105 2235.6105 Loop time of 23.7286 on 1 procs for 1000 steps with 2000 atoms Performance: 3.641 ns/day, 6.591 hours/ns, 42.143 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.508 | 23.508 | 23.508 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080612 | 0.080612 | 0.080612 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12669 | 0.12669 | 0.12669 | 0.0 | 0.53 Other | | 0.01296 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611764 ave 611764 max 611764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611764 Ave neighs/atom = 305.882 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.16940351218, Press = 1.43809957870768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17321.788 -17321.788 -17401.695 -17401.695 309.24691 309.24691 31523.34 31523.34 2235.6105 2235.6105 42000 -17317.772 -17317.772 -17399.448 -17399.448 316.09685 316.09685 31572.38 31572.38 -2499.5219 -2499.5219 Loop time of 22.6024 on 1 procs for 1000 steps with 2000 atoms Performance: 3.823 ns/day, 6.278 hours/ns, 44.243 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.3 | 22.3 | 22.3 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10108 | 0.10108 | 0.10108 | 0.0 | 0.45 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18785 | 0.18785 | 0.18785 | 0.0 | 0.83 Other | | 0.01322 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612668 ave 612668 max 612668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612668 Ave neighs/atom = 306.334 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 31548.2822720887 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0