# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.4687884375453*${_u_distance} variable latticeconst_converted equal 4.4687884375453*1 lattice bcc ${latticeconst_converted} lattice bcc 4.4687884375453 Lattice spacing in x,y,z = 4.46879 4.46879 4.46879 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (44.6879 44.6879 44.6879) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000289917 secs variable mass_converted equal 39.0983*${_u_mass} variable mass_converted equal 39.0983*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * K mass 1 ${mass_converted} mass 1 39.0983 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 89242.0183577871 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 89242.0183577871/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 89242.0183577871/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 89242.0183577871/(1*1*${_u_distance}) variable V0_metal equal 89242.0183577871/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 89242.0183577871*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 89242.0183577871 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8713.9901 -8713.9901 -8784.5696 -8784.5696 273.15 273.15 89242.018 89242.018 844.72941 844.72941 1000 -8747.0874 -8747.0874 -8823.9436 -8823.9436 297.4413 297.4413 89370.85 89370.85 -785.62716 -785.62716 Loop time of 25.4313 on 1 procs for 1000 steps with 2000 atoms Performance: 3.397 ns/day, 7.064 hours/ns, 39.322 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 | 24.778 | 24.778 | 24.778 | 0.0 | 97.43 Neigh | 0.25881 | 0.25881 | 0.25881 | 0.0 | 1.02 Comm | 0.1115 | 0.1115 | 0.1115 | 0.0 | 0.44 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.24721 | 0.24721 | 0.24721 | 0.0 | 0.97 Other | | 0.03593 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12475 ave 12475 max 12475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.63719e+06 ave 1.63719e+06 max 1.63719e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1637186 Ave neighs/atom = 818.593 Neighbor list builds = 3 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8747.0874 -8747.0874 -8823.9436 -8823.9436 297.4413 297.4413 89370.85 89370.85 -785.62716 -785.62716 2000 -8827.2437 -8827.2437 -8901.186 -8901.186 286.16436 286.16436 88971.341 88971.341 -1041.477 -1041.477 Loop time of 25.5006 on 1 procs for 1000 steps with 2000 atoms Performance: 3.388 ns/day, 7.084 hours/ns, 39.215 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.631 | 24.631 | 24.631 | 0.0 | 96.59 Neigh | 0.4277 | 0.4277 | 0.4277 | 0.0 | 1.68 Comm | 0.1691 | 0.1691 | 0.1691 | 0.0 | 0.66 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.25735 | 0.25735 | 0.25735 | 0.0 | 1.01 Other | | 0.01574 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12165 ave 12165 max 12165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64284e+06 ave 1.64284e+06 max 1.64284e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1642836 Ave neighs/atom = 821.418 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8827.2437 -8827.2437 -8901.186 -8901.186 286.16436 286.16436 88971.341 88971.341 -1041.477 -1041.477 3000 -8825.1288 -8825.1288 -8900.4049 -8900.4049 291.3265 291.3265 88870.955 88870.955 619.12183 619.12183 Loop time of 24.6731 on 1 procs for 1000 steps with 2000 atoms Performance: 3.502 ns/day, 6.854 hours/ns, 40.530 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.244 | 24.244 | 24.244 | 0.0 | 98.26 Neigh | 0.075707 | 0.075707 | 0.075707 | 0.0 | 0.31 Comm | 0.13039 | 0.13039 | 0.13039 | 0.0 | 0.53 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18749 | 0.18749 | 0.18749 | 0.0 | 0.76 Other | | 0.03584 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12179 ave 12179 max 12179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64248e+06 ave 1.64248e+06 max 1.64248e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1642476 Ave neighs/atom = 821.238 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8825.1288 -8825.1288 -8900.4049 -8900.4049 291.3265 291.3265 88870.955 88870.955 619.12183 619.12183 4000 -8828.3974 -8828.3974 -8899.9939 -8899.9939 277.08582 277.08582 88923.287 88923.287 -102.97007 -102.97007 Loop time of 24.5594 on 1 procs for 1000 steps with 2000 atoms Performance: 3.518 ns/day, 6.822 hours/ns, 40.718 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.203 | 24.203 | 24.203 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14717 | 0.14717 | 0.14717 | 0.0 | 0.60 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19289 | 0.19289 | 0.19289 | 0.0 | 0.79 Other | | 0.01589 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12219 ave 12219 max 12219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64332e+06 ave 1.64332e+06 max 1.64332e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1643320 Ave neighs/atom = 821.66 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8828.3974 -8828.3974 -8899.9939 -8899.9939 277.08582 277.08582 88923.287 88923.287 -102.97007 -102.97007 5000 -8828.2115 -8828.2115 -8897.6102 -8897.6102 268.5799 268.5799 88933.678 88933.678 -108.95374 -108.95374 Loop time of 23.8241 on 1 procs for 1000 steps with 2000 atoms Performance: 3.627 ns/day, 6.618 hours/ns, 41.974 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.503 | 23.503 | 23.503 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1268 | 0.1268 | 0.1268 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1591 | 0.1591 | 0.1591 | 0.0 | 0.67 Other | | 0.03562 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12155 ave 12155 max 12155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64181e+06 ave 1.64181e+06 max 1.64181e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1641806 Ave neighs/atom = 820.903 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 276.476549480596, Press = -68.1920000583611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8828.2115 -8828.2115 -8897.6102 -8897.6102 268.5799 268.5799 88933.678 88933.678 -108.95374 -108.95374 6000 -8829.0237 -8829.0237 -8899.1934 -8899.1934 271.56385 271.56385 88951.189 88951.189 -459.40674 -459.40674 Loop time of 25.2225 on 1 procs for 1000 steps with 2000 atoms Performance: 3.426 ns/day, 7.006 hours/ns, 39.647 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.818 | 24.818 | 24.818 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13722 | 0.13722 | 0.13722 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23104 | 0.23104 | 0.23104 | 0.0 | 0.92 Other | | 0.03577 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12189 ave 12189 max 12189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64136e+06 ave 1.64136e+06 max 1.64136e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1641364 Ave neighs/atom = 820.682 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.133282433615, Press = 10.9879701641588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8829.0237 -8829.0237 -8899.1934 -8899.1934 271.56385 271.56385 88951.189 88951.189 -459.40674 -459.40674 7000 -8831.2705 -8831.2705 -8900.5602 -8900.5602 268.15821 268.15821 88905.419 88905.419 131.29053 131.29053 Loop time of 24.7887 on 1 procs for 1000 steps with 2000 atoms Performance: 3.485 ns/day, 6.886 hours/ns, 40.341 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.339 | 24.339 | 24.339 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18726 | 0.18726 | 0.18726 | 0.0 | 0.76 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23843 | 0.23843 | 0.23843 | 0.0 | 0.96 Other | | 0.02424 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12171 ave 12171 max 12171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64088e+06 ave 1.64088e+06 max 1.64088e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1640878 Ave neighs/atom = 820.439 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.29941126774, Press = 10.0886159408734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8831.2705 -8831.2705 -8900.5602 -8900.5602 268.15821 268.15821 88905.419 88905.419 131.29053 131.29053 8000 -8830.6222 -8830.6222 -8899.4434 -8899.4434 266.34494 266.34494 88886.995 88886.995 413.47082 413.47082 Loop time of 24.6554 on 1 procs for 1000 steps with 2000 atoms Performance: 3.504 ns/day, 6.849 hours/ns, 40.559 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.137 | 24.137 | 24.137 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14358 | 0.14358 | 0.14358 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31853 | 0.31853 | 0.31853 | 0.0 | 1.29 Other | | 0.05595 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12181 ave 12181 max 12181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64231e+06 ave 1.64231e+06 max 1.64231e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1642310 Ave neighs/atom = 821.155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.033065020841, Press = -4.01929553499049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8830.6222 -8830.6222 -8899.4434 -8899.4434 266.34494 266.34494 88886.995 88886.995 413.47082 413.47082 9000 -8825.0737 -8825.0737 -8897.8814 -8897.8814 281.77298 281.77298 88970.283 88970.283 -562.5777 -562.5777 Loop time of 24.5876 on 1 procs for 1000 steps with 2000 atoms Performance: 3.514 ns/day, 6.830 hours/ns, 40.671 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.203 | 24.203 | 24.203 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15743 | 0.15743 | 0.15743 | 0.0 | 0.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15132 | 0.15132 | 0.15132 | 0.0 | 0.62 Other | | 0.07585 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12179 ave 12179 max 12179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64253e+06 ave 1.64253e+06 max 1.64253e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1642526 Ave neighs/atom = 821.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.500044739178, Press = -4.04158325869792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8825.0737 -8825.0737 -8897.8814 -8897.8814 281.77298 281.77298 88970.283 88970.283 -562.5777 -562.5777 10000 -8829.8261 -8829.8261 -8899.3121 -8899.3121 268.91802 268.91802 88931.83 88931.83 -179.79211 -179.79211 Loop time of 24.7247 on 1 procs for 1000 steps with 2000 atoms Performance: 3.494 ns/day, 6.868 hours/ns, 40.445 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.32 | 24.32 | 24.32 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17754 | 0.17754 | 0.17754 | 0.0 | 0.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19166 | 0.19166 | 0.19166 | 0.0 | 0.78 Other | | 0.03583 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12177 ave 12177 max 12177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64099e+06 ave 1.64099e+06 max 1.64099e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1640990 Ave neighs/atom = 820.495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.82800787219, Press = 1.39389501068871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8829.8261 -8829.8261 -8899.3121 -8899.3121 268.91802 268.91802 88931.83 88931.83 -179.79211 -179.79211 11000 -8829.4955 -8829.4955 -8901.2748 -8901.2748 277.7935 277.7935 88942.514 88942.514 -470.09468 -470.09468 Loop time of 23.6351 on 1 procs for 1000 steps with 2000 atoms Performance: 3.656 ns/day, 6.565 hours/ns, 42.310 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.27 | 23.27 | 23.27 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11834 | 0.11834 | 0.11834 | 0.0 | 0.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21136 | 0.21136 | 0.21136 | 0.0 | 0.89 Other | | 0.03577 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12191 ave 12191 max 12191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64169e+06 ave 1.64169e+06 max 1.64169e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1641692 Ave neighs/atom = 820.846 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.868362994561, Press = 1.54880506077513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8829.4955 -8829.4955 -8901.2748 -8901.2748 277.7935 277.7935 88942.514 88942.514 -470.09468 -470.09468 12000 -8832.8847 -8832.8847 -8903.0757 -8903.0757 271.64659 271.64659 88945.956 88945.956 -737.97146 -737.97146 Loop time of 24.1725 on 1 procs for 1000 steps with 2000 atoms Performance: 3.574 ns/day, 6.715 hours/ns, 41.369 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.776 | 23.776 | 23.776 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19887 | 0.19887 | 0.19887 | 0.0 | 0.82 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16136 | 0.16136 | 0.16136 | 0.0 | 0.67 Other | | 0.03577 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12173 ave 12173 max 12173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64147e+06 ave 1.64147e+06 max 1.64147e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1641472 Ave neighs/atom = 820.736 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.716195312435, Press = 1.03164228499872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8832.8847 -8832.8847 -8903.0757 -8903.0757 271.64659 271.64659 88945.956 88945.956 -737.97146 -737.97146 13000 -8827.3175 -8827.3175 -8898.5818 -8898.5818 275.80004 275.80004 88899.683 88899.683 381.59561 381.59561 Loop time of 25.3016 on 1 procs for 1000 steps with 2000 atoms Performance: 3.415 ns/day, 7.028 hours/ns, 39.523 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.927 | 24.927 | 24.927 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10762 | 0.10762 | 0.10762 | 0.0 | 0.43 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.21088 | 0.21088 | 0.21088 | 0.0 | 0.83 Other | | 0.05607 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12187 ave 12187 max 12187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64133e+06 ave 1.64133e+06 max 1.64133e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1641330 Ave neighs/atom = 820.665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.494269041521, Press = 2.39765861067166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8827.3175 -8827.3175 -8898.5818 -8898.5818 275.80004 275.80004 88899.683 88899.683 381.59561 381.59561 14000 -8830.3701 -8830.3701 -8899.7965 -8899.7965 268.68727 268.68727 88822.942 88822.942 1365.3887 1365.3887 Loop time of 25.7337 on 1 procs for 1000 steps with 2000 atoms Performance: 3.357 ns/day, 7.148 hours/ns, 38.860 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.259 | 25.259 | 25.259 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10762 | 0.10762 | 0.10762 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.33171 | 0.33171 | 0.33171 | 0.0 | 1.29 Other | | 0.03572 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12181 ave 12181 max 12181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64228e+06 ave 1.64228e+06 max 1.64228e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1642284 Ave neighs/atom = 821.142 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.211952244118, Press = 0.608312990556693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8830.3701 -8830.3701 -8899.7965 -8899.7965 268.68727 268.68727 88822.942 88822.942 1365.3887 1365.3887 15000 -8826.7455 -8826.7455 -8899.5532 -8899.5532 281.77321 281.77321 88950.871 88950.871 -428.95573 -428.95573 Loop time of 22.87 on 1 procs for 1000 steps with 2000 atoms Performance: 3.778 ns/day, 6.353 hours/ns, 43.725 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.496 | 22.496 | 22.496 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14718 | 0.14718 | 0.14718 | 0.0 | 0.64 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21119 | 0.21119 | 0.21119 | 0.0 | 0.92 Other | | 0.01576 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12179 ave 12179 max 12179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64424e+06 ave 1.64424e+06 max 1.64424e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1644240 Ave neighs/atom = 822.12 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.22720570178, Press = -0.825965855142797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8826.7455 -8826.7455 -8899.5532 -8899.5532 281.77321 281.77321 88950.871 88950.871 -428.95573 -428.95573 16000 -8828.6342 -8828.6342 -8900.2326 -8900.2326 277.09314 277.09314 88944.328 88944.328 -438.69585 -438.69585 Loop time of 22.9166 on 1 procs for 1000 steps with 2000 atoms Performance: 3.770 ns/day, 6.366 hours/ns, 43.637 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.553 | 22.553 | 22.553 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10708 | 0.10708 | 0.10708 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17083 | 0.17083 | 0.17083 | 0.0 | 0.75 Other | | 0.08581 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12157 ave 12157 max 12157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64149e+06 ave 1.64149e+06 max 1.64149e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1641486 Ave neighs/atom = 820.743 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.291584290822, Press = 1.62948977151123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8828.6342 -8828.6342 -8900.2326 -8900.2326 277.09314 277.09314 88944.328 88944.328 -438.69585 -438.69585 17000 -8827.0678 -8827.0678 -8897.8294 -8897.8294 273.85472 273.85472 88910.895 88910.895 320.30843 320.30843 Loop time of 21.7544 on 1 procs for 1000 steps with 2000 atoms Performance: 3.972 ns/day, 6.043 hours/ns, 45.968 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.39 | 21.39 | 21.39 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14767 | 0.14767 | 0.14767 | 0.0 | 0.68 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18112 | 0.18112 | 0.18112 | 0.0 | 0.83 Other | | 0.03573 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12191 ave 12191 max 12191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64183e+06 ave 1.64183e+06 max 1.64183e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1641832 Ave neighs/atom = 820.916 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.537511631393, Press = -0.243152413993457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8827.0678 -8827.0678 -8897.8294 -8897.8294 273.85472 273.85472 88910.895 88910.895 320.30843 320.30843 18000 -8826.8158 -8826.8158 -8898.795 -8898.795 278.56719 278.56719 88960.815 88960.815 -488.19261 -488.19261 Loop time of 22.9921 on 1 procs for 1000 steps with 2000 atoms Performance: 3.758 ns/day, 6.387 hours/ns, 43.493 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.599 | 22.599 | 22.599 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16712 | 0.16712 | 0.16712 | 0.0 | 0.73 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19052 | 0.19052 | 0.19052 | 0.0 | 0.83 Other | | 0.03568 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12193 ave 12193 max 12193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64219e+06 ave 1.64219e+06 max 1.64219e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1642190 Ave neighs/atom = 821.095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.523511250677, Press = 0.647564026338221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8826.8158 -8826.8158 -8898.795 -8898.795 278.56719 278.56719 88960.815 88960.815 -488.19261 -488.19261 19000 -8830.2363 -8830.2363 -8900.2908 -8900.2908 271.11794 271.11794 88867.842 88867.842 601.57046 601.57046 Loop time of 20.0239 on 1 procs for 1000 steps with 2000 atoms Performance: 4.315 ns/day, 5.562 hours/ns, 49.940 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.729 | 19.729 | 19.729 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10634 | 0.10634 | 0.10634 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15293 | 0.15293 | 0.15293 | 0.0 | 0.76 Other | | 0.03585 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12167 ave 12167 max 12167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64091e+06 ave 1.64091e+06 max 1.64091e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1640908 Ave neighs/atom = 820.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.594656728695, Press = 1.13026777656125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8830.2363 -8830.2363 -8900.2908 -8900.2908 271.11794 271.11794 88867.842 88867.842 601.57046 601.57046 20000 -8828.0639 -8828.0639 -8900.2866 -8900.2866 279.50931 279.50931 88875.88 88875.88 618.99912 618.99912 Loop time of 21.1581 on 1 procs for 1000 steps with 2000 atoms Performance: 4.084 ns/day, 5.877 hours/ns, 47.263 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.803 | 20.803 | 20.803 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18705 | 0.18705 | 0.18705 | 0.0 | 0.88 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15177 | 0.15177 | 0.15177 | 0.0 | 0.72 Other | | 0.01574 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12193 ave 12193 max 12193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64305e+06 ave 1.64305e+06 max 1.64305e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1643052 Ave neighs/atom = 821.526 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.54661929519, Press = -0.541898790406293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8828.0639 -8828.0639 -8900.2866 -8900.2866 279.50931 279.50931 88875.88 88875.88 618.99912 618.99912 21000 -8828.5952 -8828.5952 -8899.2205 -8899.2205 273.3273 273.3273 88989.733 88989.733 -987.64812 -987.64812 Loop time of 17.2903 on 1 procs for 1000 steps with 2000 atoms Performance: 4.997 ns/day, 4.803 hours/ns, 57.836 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.969 | 16.969 | 16.969 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14684 | 0.14684 | 0.14684 | 0.0 | 0.85 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12917 | 0.12917 | 0.12917 | 0.0 | 0.75 Other | | 0.0457 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12187 ave 12187 max 12187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6421e+06 ave 1.6421e+06 max 1.6421e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1642098 Ave neighs/atom = 821.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.503235391894, Press = 0.571733448851686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8828.5952 -8828.5952 -8899.2205 -8899.2205 273.3273 273.3273 88989.733 88989.733 -987.64812 -987.64812 22000 -8828.7925 -8828.7925 -8899.2809 -8899.2809 272.79752 272.79752 88914.077 88914.077 75.370625 75.370625 Loop time of 19.4858 on 1 procs for 1000 steps with 2000 atoms Performance: 4.434 ns/day, 5.413 hours/ns, 51.319 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.252 | 19.252 | 19.252 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086342 | 0.086342 | 0.086342 | 0.0 | 0.44 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.13203 | 0.13203 | 0.13203 | 0.0 | 0.68 Other | | 0.01548 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12175 ave 12175 max 12175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64044e+06 ave 1.64044e+06 max 1.64044e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1640440 Ave neighs/atom = 820.22 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.466550370246, Press = 0.659479165918713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8828.7925 -8828.7925 -8899.2809 -8899.2809 272.79752 272.79752 88914.077 88914.077 75.370625 75.370625 23000 -8826.7966 -8826.7966 -8900.4629 -8900.4629 285.09616 285.09616 88891.904 88891.904 341.13599 341.13599 Loop time of 19.3317 on 1 procs for 1000 steps with 2000 atoms Performance: 4.469 ns/day, 5.370 hours/ns, 51.729 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.977 | 18.977 | 18.977 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12643 | 0.12643 | 0.12643 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17236 | 0.17236 | 0.17236 | 0.0 | 0.89 Other | | 0.05569 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12189 ave 12189 max 12189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64226e+06 ave 1.64226e+06 max 1.64226e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1642262 Ave neighs/atom = 821.131 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.442241121368, Press = 0.456828334131044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8826.7966 -8826.7966 -8900.4629 -8900.4629 285.09616 285.09616 88891.904 88891.904 341.13599 341.13599 24000 -8828.8615 -8828.8615 -8899.6019 -8899.6019 273.77266 273.77266 88930.715 88930.715 -207.67987 -207.67987 Loop time of 21.2727 on 1 procs for 1000 steps with 2000 atoms Performance: 4.062 ns/day, 5.909 hours/ns, 47.009 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.857 | 20.857 | 20.857 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16739 | 0.16739 | 0.16739 | 0.0 | 0.79 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23194 | 0.23194 | 0.23194 | 0.0 | 1.09 Other | | 0.01581 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12175 ave 12175 max 12175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64258e+06 ave 1.64258e+06 max 1.64258e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1642582 Ave neighs/atom = 821.291 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.48021891321, Press = 0.385732669154995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8828.8615 -8828.8615 -8899.6019 -8899.6019 273.77266 273.77266 88930.715 88930.715 -207.67987 -207.67987 25000 -8826.4172 -8826.4172 -8899.7869 -8899.7869 283.9483 283.9483 88880.245 88880.245 534.89585 534.89585 Loop time of 21.2513 on 1 procs for 1000 steps with 2000 atoms Performance: 4.066 ns/day, 5.903 hours/ns, 47.056 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.977 | 20.977 | 20.977 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10643 | 0.10643 | 0.10643 | 0.0 | 0.50 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13146 | 0.13146 | 0.13146 | 0.0 | 0.62 Other | | 0.03585 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12179 ave 12179 max 12179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64164e+06 ave 1.64164e+06 max 1.64164e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1641636 Ave neighs/atom = 820.818 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.562462397112, Press = 0.766446535922218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8826.4172 -8826.4172 -8899.7869 -8899.7869 283.9483 283.9483 88880.245 88880.245 534.89585 534.89585 26000 -8829.3308 -8829.3308 -8899.6412 -8899.6412 272.10836 272.10836 88858.421 88858.421 909.74969 909.74969 Loop time of 19.5749 on 1 procs for 1000 steps with 2000 atoms Performance: 4.414 ns/day, 5.437 hours/ns, 51.086 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.222 | 19.222 | 19.222 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12638 | 0.12638 | 0.12638 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17043 | 0.17043 | 0.17043 | 0.0 | 0.87 Other | | 0.05561 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12199 ave 12199 max 12199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64284e+06 ave 1.64284e+06 max 1.64284e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1642838 Ave neighs/atom = 821.419 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.532789037832, Press = -0.179864266175499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8829.3308 -8829.3308 -8899.6412 -8899.6412 272.10836 272.10836 88858.421 88858.421 909.74969 909.74969 27000 -8826.8555 -8826.8555 -8898.9892 -8898.9892 279.16471 279.16471 89008.324 89008.324 -1204.7119 -1204.7119 Loop time of 23.7999 on 1 procs for 1000 steps with 2000 atoms Performance: 3.630 ns/day, 6.611 hours/ns, 42.017 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.448 | 23.448 | 23.448 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10712 | 0.10712 | 0.10712 | 0.0 | 0.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18938 | 0.18938 | 0.18938 | 0.0 | 0.80 Other | | 0.05578 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12207 ave 12207 max 12207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64293e+06 ave 1.64293e+06 max 1.64293e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1642926 Ave neighs/atom = 821.463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.507323744201, Press = -0.250073876693387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8826.8555 -8826.8555 -8898.9892 -8898.9892 279.16471 279.16471 89008.324 89008.324 -1204.7119 -1204.7119 28000 -8833.2319 -8833.2319 -8900.3592 -8900.3592 259.78975 259.78975 88941.148 88941.148 -411.32641 -411.32641 Loop time of 22.4546 on 1 procs for 1000 steps with 2000 atoms Performance: 3.848 ns/day, 6.237 hours/ns, 44.534 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.154 | 22.154 | 22.154 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13666 | 0.13666 | 0.13666 | 0.0 | 0.61 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12822 | 0.12822 | 0.12822 | 0.0 | 0.57 Other | | 0.03558 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12187 ave 12187 max 12187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6404e+06 ave 1.6404e+06 max 1.6404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1640396 Ave neighs/atom = 820.198 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.404243300528, Press = 1.07662095094326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8833.2319 -8833.2319 -8900.3592 -8900.3592 259.78975 259.78975 88941.148 88941.148 -411.32641 -411.32641 29000 -8828.5636 -8828.5636 -8899.8317 -8899.8317 275.81495 275.81495 88849.229 88849.229 974.40896 974.40896 Loop time of 23.1936 on 1 procs for 1000 steps with 2000 atoms Performance: 3.725 ns/day, 6.443 hours/ns, 43.115 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.883 | 22.883 | 22.883 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12707 | 0.12707 | 0.12707 | 0.0 | 0.55 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13819 | 0.13819 | 0.13819 | 0.0 | 0.60 Other | | 0.04572 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12163 ave 12163 max 12163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64136e+06 ave 1.64136e+06 max 1.64136e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1641364 Ave neighs/atom = 820.682 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.332875049442, Press = 0.326089049464743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8828.5636 -8828.5636 -8899.8317 -8899.8317 275.81495 275.81495 88849.229 88849.229 974.40896 974.40896 30000 -8833.8266 -8833.8266 -8901.7266 -8901.7266 262.78022 262.78022 88885.625 88885.625 282.15084 282.15084 Loop time of 22.185 on 1 procs for 1000 steps with 2000 atoms Performance: 3.895 ns/day, 6.162 hours/ns, 45.076 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.719 | 21.719 | 21.719 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12743 | 0.12743 | 0.12743 | 0.0 | 0.57 Output | 0.020056 | 0.020056 | 0.020056 | 0.0 | 0.09 Modify | 0.28284 | 0.28284 | 0.28284 | 0.0 | 1.27 Other | | 0.03551 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12187 ave 12187 max 12187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.64313e+06 ave 1.64313e+06 max 1.64313e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1643126 Ave neighs/atom = 821.563 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 88919.8749417591 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0