# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.56700000166893*${_u_distance} variable latticeconst_converted equal 3.56700000166893*1 lattice diamond ${latticeconst_converted} lattice diamond 3.56700000166893 Lattice spacing in x,y,z = 3.567 3.567 3.567 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.67 35.67 35.67) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.0318079 secs variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_652425777808_000-files/b'Fe3C_library_Liyanage_2014.meam' Fe C ./SM_652425777808_000-files/b'Fe3C_Liyanage_2014.meam' C mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 45384.6853267038 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.6853267038/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.6853267038/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.6853267038/(1*1*${_u_distance}) variable V0_metal equal 45384.6853267038/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45384.6853267038*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45384.6853267038 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 44.3 | 44.3 | 44.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58656.897 -58656.897 -58960 -58960 293.15 293.15 45384.685 45384.685 7133.4197 7133.4197 1000 -58318.013 -58318.013 -58629.795 -58629.795 301.54401 301.54401 45748.832 45748.832 2167.1715 2167.1715 Loop time of 321.772 on 1 procs for 1000 steps with 8000 atoms Performance: 0.269 ns/day, 89.381 hours/ns, 3.108 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 320.63 | 320.63 | 320.63 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21361 | 0.21361 | 0.21361 | 0.0 | 0.07 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.81411 | 0.81411 | 0.81411 | 0.0 | 0.25 Other | | 0.1176 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760000 ave 760000 max 760000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 190 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.3 | 44.3 | 44.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58318.013 -58318.013 -58629.795 -58629.795 301.54401 301.54401 45748.832 45748.832 2167.1715 2167.1715 2000 -58350.918 -58350.918 -58654.881 -58654.881 293.98258 293.98258 45758.59 45758.59 -1014.7174 -1014.7174 Loop time of 321.863 on 1 procs for 1000 steps with 8000 atoms Performance: 0.268 ns/day, 89.406 hours/ns, 3.107 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 320.61 | 320.61 | 320.61 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30429 | 0.30429 | 0.30429 | 0.0 | 0.09 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.83293 | 0.83293 | 0.83293 | 0.0 | 0.26 Other | | 0.1191 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759844 ave 759844 max 759844 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51969e+06 ave 1.51969e+06 max 1.51969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519688 Ave neighs/atom = 189.961 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58350.918 -58350.918 -58654.881 -58654.881 293.98258 293.98258 45758.59 45758.59 -1014.7174 -1014.7174 3000 -58335.133 -58335.133 -58638.674 -58638.674 293.57408 293.57408 45772.308 45772.308 -1040.3388 -1040.3388 Loop time of 322.809 on 1 procs for 1000 steps with 8000 atoms Performance: 0.268 ns/day, 89.669 hours/ns, 3.098 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 321.62 | 321.62 | 321.62 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25131 | 0.25131 | 0.25131 | 0.0 | 0.08 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.84529 | 0.84529 | 0.84529 | 0.0 | 0.26 Other | | 0.09703 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759876 ave 759876 max 759876 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519752 Ave neighs/atom = 189.969 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58335.133 -58335.133 -58638.674 -58638.674 293.57408 293.57408 45772.308 45772.308 -1040.3388 -1040.3388 4000 -58341.261 -58341.261 -58641.139 -58641.139 290.03055 290.03055 45764.138 45764.138 -457.9183 -457.9183 Loop time of 325.406 on 1 procs for 1000 steps with 8000 atoms Performance: 0.266 ns/day, 90.391 hours/ns, 3.073 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 324.13 | 324.13 | 324.13 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2413 | 0.2413 | 0.2413 | 0.0 | 0.07 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.93283 | 0.93283 | 0.93283 | 0.0 | 0.29 Other | | 0.09764 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759757 ave 759757 max 759757 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51951e+06 ave 1.51951e+06 max 1.51951e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519514 Ave neighs/atom = 189.939 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58341.261 -58341.261 -58641.139 -58641.139 290.03055 290.03055 45764.138 45764.138 -457.9183 -457.9183 5000 -58342.898 -58342.898 -58646.828 -58646.828 293.94951 293.94951 45748.26 45748.26 554.7173 554.7173 Loop time of 327.753 on 1 procs for 1000 steps with 8000 atoms Performance: 0.264 ns/day, 91.042 hours/ns, 3.051 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 326.55 | 326.55 | 326.55 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22002 | 0.22002 | 0.22002 | 0.0 | 0.07 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.8831 | 0.8831 | 0.8831 | 0.0 | 0.27 Other | | 0.09719 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759794 ave 759794 max 759794 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51959e+06 ave 1.51959e+06 max 1.51959e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519588 Ave neighs/atom = 189.948 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.381401036128, Press = 439.564718055929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58342.898 -58342.898 -58646.828 -58646.828 293.94951 293.94951 45748.26 45748.26 554.7173 554.7173 6000 -58335.791 -58335.791 -58638.272 -58638.272 292.54837 292.54837 45727.81 45727.81 3321.3196 3321.3196 Loop time of 324.676 on 1 procs for 1000 steps with 8000 atoms Performance: 0.266 ns/day, 90.188 hours/ns, 3.080 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 323.42 | 323.42 | 323.42 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19964 | 0.19964 | 0.19964 | 0.0 | 0.06 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.99965 | 0.99965 | 0.99965 | 0.0 | 0.31 Other | | 0.05757 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759847 ave 759847 max 759847 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51969e+06 ave 1.51969e+06 max 1.51969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519694 Ave neighs/atom = 189.962 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.754389343398, Press = 25.053832115606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58335.791 -58335.791 -58638.272 -58638.272 292.54837 292.54837 45727.81 45727.81 3321.3196 3321.3196 7000 -58345.787 -58345.787 -58644.832 -58644.832 289.22559 289.22559 45721.92 45721.92 3127.4131 3127.4131 Loop time of 326.572 on 1 procs for 1000 steps with 8000 atoms Performance: 0.265 ns/day, 90.714 hours/ns, 3.062 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 325.28 | 325.28 | 325.28 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1304 | 0.1304 | 0.1304 | 0.0 | 0.04 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 1.0799 | 1.0799 | 1.0799 | 0.0 | 0.33 Other | | 0.0773 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759825 ave 759825 max 759825 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51965e+06 ave 1.51965e+06 max 1.51965e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519650 Ave neighs/atom = 189.956 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.047732022219, Press = -29.176481359714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58345.787 -58345.787 -58644.832 -58644.832 289.22559 289.22559 45721.92 45721.92 3127.4131 3127.4131 8000 -58335.182 -58335.182 -58635.546 -58635.546 290.50066 290.50066 45769.88 45769.88 -620.85726 -620.85726 Loop time of 321.752 on 1 procs for 1000 steps with 8000 atoms Performance: 0.269 ns/day, 89.376 hours/ns, 3.108 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 320.07 | 320.07 | 320.07 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24164 | 0.24164 | 0.24164 | 0.0 | 0.08 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 1.2306 | 1.2306 | 1.2306 | 0.0 | 0.38 Other | | 0.2113 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759815 ave 759815 max 759815 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51963e+06 ave 1.51963e+06 max 1.51963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519630 Ave neighs/atom = 189.954 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.071708958384, Press = -20.9078722442644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58335.182 -58335.182 -58635.546 -58635.546 290.50066 290.50066 45769.88 45769.88 -620.85726 -620.85726 9000 -58344.124 -58344.124 -58646.11 -58646.11 292.06924 292.06924 45773.12 45773.12 -1806.8574 -1806.8574 Loop time of 323.593 on 1 procs for 1000 steps with 8000 atoms Performance: 0.267 ns/day, 89.887 hours/ns, 3.090 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 322.17 | 322.17 | 322.17 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32085 | 0.32085 | 0.32085 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.98322 | 0.98322 | 0.98322 | 0.0 | 0.30 Other | | 0.1177 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759718 ave 759718 max 759718 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51944e+06 ave 1.51944e+06 max 1.51944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519436 Ave neighs/atom = 189.929 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.047828526281, Press = -1.81031135158577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58344.124 -58344.124 -58646.11 -58646.11 292.06924 292.06924 45773.12 45773.12 -1806.8574 -1806.8574 10000 -58339.886 -58339.886 -58644.533 -58644.533 294.64358 294.64358 45768.831 45768.831 -1226.5928 -1226.5928 Loop time of 312.605 on 1 procs for 1000 steps with 8000 atoms Performance: 0.276 ns/day, 86.835 hours/ns, 3.199 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 311.21 | 311.21 | 311.21 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24737 | 0.24737 | 0.24737 | 0.0 | 0.08 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 1.0523 | 1.0523 | 1.0523 | 0.0 | 0.34 Other | | 0.09777 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759764 ave 759764 max 759764 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51953e+06 ave 1.51953e+06 max 1.51953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519528 Ave neighs/atom = 189.941 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.140666287107, Press = 4.87343011872932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58339.886 -58339.886 -58644.533 -58644.533 294.64358 294.64358 45768.831 45768.831 -1226.5928 -1226.5928 11000 -58333.225 -58333.225 -58640.689 -58640.689 297.36771 297.36771 45760.514 45760.514 161.73217 161.73217 Loop time of 304.189 on 1 procs for 1000 steps with 8000 atoms Performance: 0.284 ns/day, 84.497 hours/ns, 3.287 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.08 | 303.08 | 303.08 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22088 | 0.22088 | 0.22088 | 0.0 | 0.07 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.71023 | 0.71023 | 0.71023 | 0.0 | 0.23 Other | | 0.1776 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759757 ave 759757 max 759757 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51951e+06 ave 1.51951e+06 max 1.51951e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519514 Ave neighs/atom = 189.939 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.179482400667, Press = 6.70317493421901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58333.225 -58333.225 -58640.689 -58640.689 297.36771 297.36771 45760.514 45760.514 161.73217 161.73217 12000 -58341.662 -58341.662 -58647.776 -58647.776 296.06181 296.06181 45712.766 45712.766 3925.9408 3925.9408 Loop time of 302.147 on 1 procs for 1000 steps with 8000 atoms Performance: 0.286 ns/day, 83.930 hours/ns, 3.310 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.93 | 300.93 | 300.93 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2407 | 0.2407 | 0.2407 | 0.0 | 0.08 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.8592 | 0.8592 | 0.8592 | 0.0 | 0.28 Other | | 0.1176 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759808 ave 759808 max 759808 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51962e+06 ave 1.51962e+06 max 1.51962e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519616 Ave neighs/atom = 189.952 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.345090417691, Press = 9.3456550504855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58341.662 -58341.662 -58647.776 -58647.776 296.06181 296.06181 45712.766 45712.766 3925.9408 3925.9408 13000 -58329.928 -58329.928 -58640.614 -58640.614 300.48409 300.48409 45725.579 45725.579 3460.4483 3460.4483 Loop time of 336.108 on 1 procs for 1000 steps with 8000 atoms Performance: 0.257 ns/day, 93.363 hours/ns, 2.975 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 334.86 | 334.86 | 334.86 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1943 | 0.1943 | 0.1943 | 0.0 | 0.06 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.91349 | 0.91349 | 0.91349 | 0.0 | 0.27 Other | | 0.1376 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759805 ave 759805 max 759805 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51961e+06 ave 1.51961e+06 max 1.51961e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519610 Ave neighs/atom = 189.951 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.434097036651, Press = -3.87832381689254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58329.928 -58329.928 -58640.614 -58640.614 300.48409 300.48409 45725.579 45725.579 3460.4483 3460.4483 14000 -58340.822 -58340.822 -58644.705 -58644.705 293.9046 293.9046 45757.405 45757.405 -18.600759 -18.600759 Loop time of 349.908 on 1 procs for 1000 steps with 8000 atoms Performance: 0.247 ns/day, 97.197 hours/ns, 2.858 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 348.48 | 348.48 | 348.48 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37496 | 0.37496 | 0.37496 | 0.0 | 0.11 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.95695 | 0.95695 | 0.95695 | 0.0 | 0.27 Other | | 0.09475 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759790 ave 759790 max 759790 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51958e+06 ave 1.51958e+06 max 1.51958e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519580 Ave neighs/atom = 189.947 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.466493636252, Press = -4.25007644021744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58340.822 -58340.822 -58644.705 -58644.705 293.9046 293.9046 45757.405 45757.405 -18.600759 -18.600759 15000 -58341.651 -58341.651 -58644.527 -58644.527 292.93069 292.93069 45772.73 45772.73 -1547.1987 -1547.1987 Loop time of 350.373 on 1 procs for 1000 steps with 8000 atoms Performance: 0.247 ns/day, 97.326 hours/ns, 2.854 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 349.11 | 349.11 | 349.11 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33041 | 0.33041 | 0.33041 | 0.0 | 0.09 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.87872 | 0.87872 | 0.87872 | 0.0 | 0.25 Other | | 0.05531 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759821 ave 759821 max 759821 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51964e+06 ave 1.51964e+06 max 1.51964e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519642 Ave neighs/atom = 189.955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.448244375864, Press = -1.18613419921988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58341.651 -58341.651 -58644.527 -58644.527 292.93069 292.93069 45772.73 45772.73 -1547.1987 -1547.1987 16000 -58339.508 -58339.508 -58644.394 -58644.394 294.87532 294.87532 45777.045 45777.045 -1837.7509 -1837.7509 Loop time of 349.476 on 1 procs for 1000 steps with 8000 atoms Performance: 0.247 ns/day, 97.077 hours/ns, 2.861 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 348.13 | 348.13 | 348.13 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31339 | 0.31339 | 0.31339 | 0.0 | 0.09 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.94551 | 0.94551 | 0.94551 | 0.0 | 0.27 Other | | 0.08786 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759797 ave 759797 max 759797 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51959e+06 ave 1.51959e+06 max 1.51959e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519594 Ave neighs/atom = 189.949 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.287969273371, Press = 2.44438641087699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58339.508 -58339.508 -58644.394 -58644.394 294.87532 294.87532 45777.045 45777.045 -1837.7509 -1837.7509 17000 -58345.376 -58345.376 -58645.565 -58645.565 290.33189 290.33189 45762.162 45762.162 -737.96597 -737.96597 Loop time of 331.812 on 1 procs for 1000 steps with 8000 atoms Performance: 0.260 ns/day, 92.170 hours/ns, 3.014 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 330.59 | 330.59 | 330.59 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32212 | 0.32212 | 0.32212 | 0.0 | 0.10 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.79777 | 0.79777 | 0.79777 | 0.0 | 0.24 Other | | 0.09786 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759801 ave 759801 max 759801 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5196e+06 ave 1.5196e+06 max 1.5196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519602 Ave neighs/atom = 189.95 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.25613274773, Press = 10.2638739591323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58345.376 -58345.376 -58645.565 -58645.565 290.33189 290.33189 45762.162 45762.162 -737.96597 -737.96597 18000 -58336.223 -58336.223 -58640.145 -58640.145 293.94267 293.94267 45721.645 45721.645 3782.2403 3782.2403 Loop time of 331.224 on 1 procs for 1000 steps with 8000 atoms Performance: 0.261 ns/day, 92.007 hours/ns, 3.019 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 329.85 | 329.85 | 329.85 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28941 | 0.28941 | 0.28941 | 0.0 | 0.09 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.97002 | 0.97002 | 0.97002 | 0.0 | 0.29 Other | | 0.1179 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759802 ave 759802 max 759802 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5196e+06 ave 1.5196e+06 max 1.5196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519604 Ave neighs/atom = 189.951 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.231455214266, Press = 7.73625457580276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58336.223 -58336.223 -58640.145 -58640.145 293.94267 293.94267 45721.645 45721.645 3782.2403 3782.2403 19000 -58341.021 -58341.021 -58645.787 -58645.787 294.75896 294.75896 45729.605 45729.605 2436.8241 2436.8241 Loop time of 333.489 on 1 procs for 1000 steps with 8000 atoms Performance: 0.259 ns/day, 92.636 hours/ns, 2.999 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 332.17 | 332.17 | 332.17 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2221 | 0.2221 | 0.2221 | 0.0 | 0.07 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 1.0398 | 1.0398 | 1.0398 | 0.0 | 0.31 Other | | 0.05794 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759819 ave 759819 max 759819 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51964e+06 ave 1.51964e+06 max 1.51964e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519638 Ave neighs/atom = 189.955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.255651527693, Press = 0.73433379166967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58341.021 -58341.021 -58645.787 -58645.787 294.75896 294.75896 45729.605 45729.605 2436.8241 2436.8241 20000 -58339.266 -58339.266 -58641.612 -58641.612 292.418 292.418 45751.633 45751.633 747.05473 747.05473 Loop time of 332.672 on 1 procs for 1000 steps with 8000 atoms Performance: 0.260 ns/day, 92.409 hours/ns, 3.006 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 331.29 | 331.29 | 331.29 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16078 | 0.16078 | 0.16078 | 0.0 | 0.05 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 1.0808 | 1.0808 | 1.0808 | 0.0 | 0.32 Other | | 0.1379 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759789 ave 759789 max 759789 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51958e+06 ave 1.51958e+06 max 1.51958e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519578 Ave neighs/atom = 189.947 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.337169249071, Press = -1.64814071362627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58339.266 -58339.266 -58641.612 -58641.612 292.418 292.418 45751.633 45751.633 747.05473 747.05473 21000 -58343.27 -58343.27 -58645.839 -58645.839 292.63284 292.63284 45770.262 45770.262 -1372.5809 -1372.5809 Loop time of 303.646 on 1 procs for 1000 steps with 8000 atoms Performance: 0.285 ns/day, 84.346 hours/ns, 3.293 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 302.39 | 302.39 | 302.39 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22158 | 0.22158 | 0.22158 | 0.0 | 0.07 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.97925 | 0.97925 | 0.97925 | 0.0 | 0.32 Other | | 0.05805 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759817 ave 759817 max 759817 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51963e+06 ave 1.51963e+06 max 1.51963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519634 Ave neighs/atom = 189.954 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.378685097786, Press = -1.18172457538499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58343.27 -58343.27 -58645.839 -58645.839 292.63284 292.63284 45770.262 45770.262 -1372.5809 -1372.5809 22000 -58340.246 -58340.246 -58640.653 -58640.653 290.54302 290.54302 45793.464 45793.464 -3227.9249 -3227.9249 Loop time of 308.318 on 1 procs for 1000 steps with 8000 atoms Performance: 0.280 ns/day, 85.644 hours/ns, 3.243 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 307.23 | 307.23 | 307.23 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23165 | 0.23165 | 0.23165 | 0.0 | 0.08 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.71386 | 0.71386 | 0.71386 | 0.0 | 0.23 Other | | 0.1378 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759825 ave 759825 max 759825 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51965e+06 ave 1.51965e+06 max 1.51965e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519650 Ave neighs/atom = 189.956 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.411747331176, Press = 0.506989661367491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58340.246 -58340.246 -58640.653 -58640.653 290.54302 290.54302 45793.464 45793.464 -3227.9249 -3227.9249 23000 -58337.113 -58337.113 -58641.904 -58641.904 294.78238 294.78238 45787.996 45787.996 -2838.1151 -2838.1151 Loop time of 310.213 on 1 procs for 1000 steps with 8000 atoms Performance: 0.279 ns/day, 86.170 hours/ns, 3.224 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 308.94 | 308.94 | 308.94 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21221 | 0.21221 | 0.21221 | 0.0 | 0.07 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.98743 | 0.98743 | 0.98743 | 0.0 | 0.32 Other | | 0.07202 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759768 ave 759768 max 759768 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51954e+06 ave 1.51954e+06 max 1.51954e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519536 Ave neighs/atom = 189.942 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.399303687961, Press = 7.23753960674122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58337.113 -58337.113 -58641.904 -58641.904 294.78238 294.78238 45787.996 45787.996 -2838.1151 -2838.1151 24000 -58343.731 -58343.731 -58646.282 -58646.282 292.61557 292.61557 45741.626 45741.626 1356.3599 1356.3599 Loop time of 310.082 on 1 procs for 1000 steps with 8000 atoms Performance: 0.279 ns/day, 86.134 hours/ns, 3.225 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 308.84 | 308.84 | 308.84 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34205 | 0.34205 | 0.34205 | 0.0 | 0.11 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.80265 | 0.80265 | 0.80265 | 0.0 | 0.26 Other | | 0.09738 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759729 ave 759729 max 759729 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51946e+06 ave 1.51946e+06 max 1.51946e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519458 Ave neighs/atom = 189.932 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.388631627967, Press = 4.40996047285336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58343.731 -58343.731 -58646.282 -58646.282 292.61557 292.61557 45741.626 45741.626 1356.3599 1356.3599 25000 -58336.843 -58336.843 -58638.962 -58638.962 292.19878 292.19878 45739.675 45739.675 2102.1797 2102.1797 Loop time of 315.157 on 1 procs for 1000 steps with 8000 atoms Performance: 0.274 ns/day, 87.544 hours/ns, 3.173 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 313.97 | 313.97 | 313.97 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22228 | 0.22228 | 0.22228 | 0.0 | 0.07 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.86225 | 0.86225 | 0.86225 | 0.0 | 0.27 Other | | 0.09782 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759845 ave 759845 max 759845 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51969e+06 ave 1.51969e+06 max 1.51969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519690 Ave neighs/atom = 189.961 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.353005681707, Press = 1.51967319088251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58336.843 -58336.843 -58638.962 -58638.962 292.19878 292.19878 45739.675 45739.675 2102.1797 2102.1797 26000 -58350.57 -58350.57 -58649.225 -58649.225 288.84775 288.84775 45737.897 45737.897 1312.3133 1312.3133 Loop time of 311.491 on 1 procs for 1000 steps with 8000 atoms Performance: 0.277 ns/day, 86.525 hours/ns, 3.210 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 310.36 | 310.36 | 310.36 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18066 | 0.18066 | 0.18066 | 0.0 | 0.06 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.83072 | 0.83072 | 0.83072 | 0.0 | 0.27 Other | | 0.1176 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759804 ave 759804 max 759804 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51961e+06 ave 1.51961e+06 max 1.51961e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519608 Ave neighs/atom = 189.951 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.311946248461, Press = -0.522285383355702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58350.57 -58350.57 -58649.225 -58649.225 288.84775 288.84775 45737.897 45737.897 1312.3133 1312.3133 27000 -58339.407 -58339.407 -58642.944 -58642.944 293.56952 293.56952 45765.962 45765.962 -721.76368 -721.76368 Loop time of 308.633 on 1 procs for 1000 steps with 8000 atoms Performance: 0.280 ns/day, 85.731 hours/ns, 3.240 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 307.15 | 307.15 | 307.15 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3018 | 0.3018 | 0.3018 | 0.0 | 0.10 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 1.101 | 1.101 | 1.101 | 0.0 | 0.36 Other | | 0.0778 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759864 ave 759864 max 759864 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51973e+06 ave 1.51973e+06 max 1.51973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519728 Ave neighs/atom = 189.966 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.263669192856, Press = -1.84074938970682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58339.407 -58339.407 -58642.944 -58642.944 293.56952 293.56952 45765.962 45765.962 -721.76368 -721.76368 28000 -58337.976 -58337.976 -58642.203 -58642.203 294.23684 294.23684 45818.852 45818.852 -5551.5538 -5551.5538 Loop time of 301.042 on 1 procs for 1000 steps with 8000 atoms Performance: 0.287 ns/day, 83.623 hours/ns, 3.322 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.78 | 299.78 | 299.78 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18106 | 0.18106 | 0.18106 | 0.0 | 0.06 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 1.0033 | 1.0033 | 1.0033 | 0.0 | 0.33 Other | | 0.07803 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759795 ave 759795 max 759795 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51959e+06 ave 1.51959e+06 max 1.51959e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519590 Ave neighs/atom = 189.949 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.213389424664, Press = -1.1947961506359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58337.976 -58337.976 -58642.203 -58642.203 294.23684 294.23684 45818.852 45818.852 -5551.5538 -5551.5538 29000 -58341.782 -58341.782 -58642.545 -58642.545 290.88718 290.88718 45788.203 45788.203 -2811.4091 -2811.4091 Loop time of 288.068 on 1 procs for 1000 steps with 8000 atoms Performance: 0.300 ns/day, 80.019 hours/ns, 3.471 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.93 | 286.93 | 286.93 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20232 | 0.20232 | 0.20232 | 0.0 | 0.07 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.85221 | 0.85221 | 0.85221 | 0.0 | 0.30 Other | | 0.0806 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759743 ave 759743 max 759743 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51949e+06 ave 1.51949e+06 max 1.51949e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519486 Ave neighs/atom = 189.936 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.232491982002, Press = 3.32634192620352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58341.782 -58341.782 -58642.545 -58642.545 290.88718 290.88718 45788.203 45788.203 -2811.4091 -2811.4091 30000 -58334.965 -58334.965 -58639.638 -58639.638 294.66857 294.66857 45759.085 45759.085 325.82613 325.82613 Loop time of 278.713 on 1 procs for 1000 steps with 8000 atoms Performance: 0.310 ns/day, 77.420 hours/ns, 3.588 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.76 | 277.76 | 277.76 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18058 | 0.18058 | 0.18058 | 0.0 | 0.06 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.69044 | 0.69044 | 0.69044 | 0.0 | 0.25 Other | | 0.07774 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759778 ave 759778 max 759778 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51956e+06 ave 1.51956e+06 max 1.51956e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519556 Ave neighs/atom = 189.945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.224458161479, Press = 2.62058461239964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58334.965 -58334.965 -58639.638 -58639.638 294.66857 294.66857 45759.085 45759.085 325.82613 325.82613 31000 -58344.735 -58344.735 -58647.683 -58647.683 293.00028 293.00028 45734.041 45734.041 1889.7021 1889.7021 Loop time of 266.027 on 1 procs for 1000 steps with 8000 atoms Performance: 0.325 ns/day, 73.896 hours/ns, 3.759 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.98 | 264.98 | 264.98 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22164 | 0.22164 | 0.22164 | 0.0 | 0.08 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.78989 | 0.78989 | 0.78989 | 0.0 | 0.30 Other | | 0.03771 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759804 ave 759804 max 759804 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51961e+06 ave 1.51961e+06 max 1.51961e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519608 Ave neighs/atom = 189.951 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.195528753626, Press = 1.68486451836777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58344.735 -58344.735 -58647.683 -58647.683 293.00028 293.00028 45734.041 45734.041 1889.7021 1889.7021 32000 -58338.944 -58338.944 -58643.501 -58643.501 294.55591 294.55591 45736.178 45736.178 2131.4413 2131.4413 Loop time of 254.933 on 1 procs for 1000 steps with 8000 atoms Performance: 0.339 ns/day, 70.815 hours/ns, 3.923 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 253.87 | 253.87 | 253.87 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20058 | 0.20058 | 0.20058 | 0.0 | 0.08 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.78089 | 0.78089 | 0.78089 | 0.0 | 0.31 Other | | 0.07829 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759853 ave 759853 max 759853 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51971e+06 ave 1.51971e+06 max 1.51971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519706 Ave neighs/atom = 189.963 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.181108569001, Press = -0.673453417557989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58338.944 -58338.944 -58643.501 -58643.501 294.55591 294.55591 45736.178 45736.178 2131.4413 2131.4413 33000 -58341.545 -58341.545 -58646.95 -58646.95 295.37707 295.37707 45760.248 45760.248 -518.78991 -518.78991 Loop time of 274.567 on 1 procs for 1000 steps with 8000 atoms Performance: 0.315 ns/day, 76.269 hours/ns, 3.642 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.33 | 273.33 | 273.33 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18709 | 0.18709 | 0.18709 | 0.0 | 0.07 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.94973 | 0.94973 | 0.94973 | 0.0 | 0.35 Other | | 0.1026 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759831 ave 759831 max 759831 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51966e+06 ave 1.51966e+06 max 1.51966e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519662 Ave neighs/atom = 189.958 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.178914657172, Press = -2.85643881949185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58341.545 -58341.545 -58646.95 -58646.95 295.37707 295.37707 45760.248 45760.248 -518.78991 -518.78991 34000 -58335.017 -58335.017 -58641.714 -58641.714 296.62581 296.62581 45802.361 45802.361 -3984.9106 -3984.9106 Loop time of 304.351 on 1 procs for 1000 steps with 8000 atoms Performance: 0.284 ns/day, 84.542 hours/ns, 3.286 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.22 | 303.22 | 303.22 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14975 | 0.14975 | 0.14975 | 0.0 | 0.05 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.86809 | 0.86809 | 0.86809 | 0.0 | 0.29 Other | | 0.1113 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759830 ave 759830 max 759830 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51966e+06 ave 1.51966e+06 max 1.51966e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519660 Ave neighs/atom = 189.958 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.220673082521, Press = -1.32450135916295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58335.017 -58335.017 -58641.714 -58641.714 296.62581 296.62581 45802.361 45802.361 -3984.9106 -3984.9106 35000 -58337.993 -58337.993 -58645.498 -58645.498 297.40701 297.40701 45776.07 45776.07 -1778.5311 -1778.5311 Loop time of 300.452 on 1 procs for 1000 steps with 8000 atoms Performance: 0.288 ns/day, 83.459 hours/ns, 3.328 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.19 | 299.19 | 299.19 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36097 | 0.36097 | 0.36097 | 0.0 | 0.12 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.82383 | 0.82383 | 0.82383 | 0.0 | 0.27 Other | | 0.08164 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759767 ave 759767 max 759767 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51953e+06 ave 1.51953e+06 max 1.51953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519534 Ave neighs/atom = 189.942 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.20947444939, Press = 1.2562223487903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58337.993 -58337.993 -58645.498 -58645.498 297.40701 297.40701 45776.07 45776.07 -1778.5311 -1778.5311 36000 -58338.958 -58338.958 -58641.893 -58641.893 292.98732 292.98732 45757.779 45757.779 214.20059 214.20059 Loop time of 290.106 on 1 procs for 1000 steps with 8000 atoms Performance: 0.298 ns/day, 80.585 hours/ns, 3.447 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 288.84 | 288.84 | 288.84 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25939 | 0.25939 | 0.25939 | 0.0 | 0.09 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.86613 | 0.86613 | 0.86613 | 0.0 | 0.30 Other | | 0.1412 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759802 ave 759802 max 759802 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5196e+06 ave 1.5196e+06 max 1.5196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519604 Ave neighs/atom = 189.951 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.21032224956, Press = 1.69157919263661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58338.958 -58338.958 -58641.893 -58641.893 292.98732 292.98732 45757.779 45757.779 214.20059 214.20059 37000 -58343.088 -58343.088 -58642.136 -58642.136 289.22802 289.22802 45743.32 45743.32 1464.2599 1464.2599 Loop time of 284.444 on 1 procs for 1000 steps with 8000 atoms Performance: 0.304 ns/day, 79.012 hours/ns, 3.516 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 283.42 | 283.42 | 283.42 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23323 | 0.23323 | 0.23323 | 0.0 | 0.08 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.66792 | 0.66792 | 0.66792 | 0.0 | 0.23 Other | | 0.1199 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759830 ave 759830 max 759830 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51966e+06 ave 1.51966e+06 max 1.51966e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519660 Ave neighs/atom = 189.958 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.197337436698, Press = 1.12506714625322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58343.088 -58343.088 -58642.136 -58642.136 289.22802 289.22802 45743.32 45743.32 1464.2599 1464.2599 38000 -58337.934 -58337.934 -58640.318 -58640.318 292.45442 292.45442 45739.302 45739.302 2174.6944 2174.6944 Loop time of 266.415 on 1 procs for 1000 steps with 8000 atoms Performance: 0.324 ns/day, 74.004 hours/ns, 3.754 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.51 | 265.51 | 265.51 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17159 | 0.17159 | 0.17159 | 0.0 | 0.06 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.62746 | 0.62746 | 0.62746 | 0.0 | 0.24 Other | | 0.102 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759825 ave 759825 max 759825 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51965e+06 ave 1.51965e+06 max 1.51965e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519650 Ave neighs/atom = 189.956 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.207997265484, Press = -0.227037641434377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58337.934 -58337.934 -58640.318 -58640.318 292.45442 292.45442 45739.302 45739.302 2174.6944 2174.6944 39000 -58335.122 -58335.122 -58642.18 -58642.18 296.97537 296.97537 45766.485 45766.485 -635.19766 -635.19766 Loop time of 265.625 on 1 procs for 1000 steps with 8000 atoms Performance: 0.325 ns/day, 73.785 hours/ns, 3.765 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.65 | 264.65 | 264.65 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17184 | 0.17184 | 0.17184 | 0.0 | 0.06 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.74696 | 0.74696 | 0.74696 | 0.0 | 0.28 Other | | 0.06134 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759837 ave 759837 max 759837 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51967e+06 ave 1.51967e+06 max 1.51967e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519674 Ave neighs/atom = 189.959 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.214361674941, Press = -2.09724381255852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58335.122 -58335.122 -58642.18 -58642.18 296.97537 296.97537 45766.485 45766.485 -635.19766 -635.19766 40000 -58341.086 -58341.086 -58644.814 -58644.814 293.75474 293.75474 45789.805 45789.805 -3126.7983 -3126.7983 Loop time of 264.737 on 1 procs for 1000 steps with 8000 atoms Performance: 0.326 ns/day, 73.538 hours/ns, 3.777 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.89 | 263.89 | 263.89 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23285 | 0.23285 | 0.23285 | 0.0 | 0.09 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.51676 | 0.51676 | 0.51676 | 0.0 | 0.20 Other | | 0.1021 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759818 ave 759818 max 759818 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51964e+06 ave 1.51964e+06 max 1.51964e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519636 Ave neighs/atom = 189.954 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.254780446882, Press = -0.378866722798593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58341.086 -58341.086 -58644.814 -58644.814 293.75474 293.75474 45789.805 45789.805 -3126.7983 -3126.7983 41000 -58335.554 -58335.554 -58640.821 -58640.821 295.24267 295.24267 45781.764 45781.764 -2032.4074 -2032.4074 Loop time of 248.296 on 1 procs for 1000 steps with 8000 atoms Performance: 0.348 ns/day, 68.971 hours/ns, 4.027 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.23 | 247.23 | 247.23 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15049 | 0.15049 | 0.15049 | 0.0 | 0.06 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.85613 | 0.85613 | 0.85613 | 0.0 | 0.34 Other | | 0.06134 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759775 ave 759775 max 759775 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51955e+06 ave 1.51955e+06 max 1.51955e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519550 Ave neighs/atom = 189.944 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.274142096863, Press = 1.42554318800042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58335.554 -58335.554 -58640.821 -58640.821 295.24267 295.24267 45781.764 45781.764 -2032.4074 -2032.4074 42000 -58344.17 -58344.17 -58646.833 -58646.833 292.72532 292.72532 45755.622 45755.622 -104.55935 -104.55935 Loop time of 215.91 on 1 procs for 1000 steps with 8000 atoms Performance: 0.400 ns/day, 59.975 hours/ns, 4.632 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.07 | 215.07 | 215.07 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13348 | 0.13348 | 0.13348 | 0.0 | 0.06 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.64265 | 0.64265 | 0.64265 | 0.0 | 0.30 Other | | 0.06379 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759804 ave 759804 max 759804 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51961e+06 ave 1.51961e+06 max 1.51961e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519608 Ave neighs/atom = 189.951 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.291768025103, Press = 1.55841466174415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58344.17 -58344.17 -58646.833 -58646.833 292.72532 292.72532 45755.622 45755.622 -104.55935 -104.55935 43000 -58344.115 -58344.115 -58647.254 -58647.254 293.18473 293.18473 45746.884 45746.884 692.2515 692.2515 Loop time of 197.702 on 1 procs for 1000 steps with 8000 atoms Performance: 0.437 ns/day, 54.917 hours/ns, 5.058 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.93 | 196.93 | 196.93 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13463 | 0.13463 | 0.13463 | 0.0 | 0.07 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.57809 | 0.57809 | 0.57809 | 0.0 | 0.29 Other | | 0.06367 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759811 ave 759811 max 759811 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51962e+06 ave 1.51962e+06 max 1.51962e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519622 Ave neighs/atom = 189.953 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.288606651603, Press = 0.840022247219743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58344.115 -58344.115 -58647.254 -58647.254 293.18473 293.18473 45746.884 45746.884 692.2515 692.2515 44000 -58339.807 -58339.807 -58642.753 -58642.753 292.99841 292.99841 45749.934 45749.934 792.63739 792.63739 Loop time of 213.655 on 1 procs for 1000 steps with 8000 atoms Performance: 0.404 ns/day, 59.349 hours/ns, 4.680 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.71 | 212.71 | 212.71 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17535 | 0.17535 | 0.17535 | 0.0 | 0.08 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.64755 | 0.64755 | 0.64755 | 0.0 | 0.30 Other | | 0.1231 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759818 ave 759818 max 759818 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51964e+06 ave 1.51964e+06 max 1.51964e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519636 Ave neighs/atom = 189.954 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.248272526074, Press = 0.367150680361545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58339.807 -58339.807 -58642.753 -58642.753 292.99841 292.99841 45749.934 45749.934 792.63739 792.63739 45000 -58347.888 -58347.888 -58647.89 -58647.89 290.15056 290.15056 45752.277 45752.277 131.31157 131.31157 Loop time of 205.362 on 1 procs for 1000 steps with 8000 atoms Performance: 0.421 ns/day, 57.045 hours/ns, 4.869 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.51 | 204.51 | 204.51 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18354 | 0.18354 | 0.18354 | 0.0 | 0.09 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.58893 | 0.58893 | 0.58893 | 0.0 | 0.29 Other | | 0.08337 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759785 ave 759785 max 759785 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51957e+06 ave 1.51957e+06 max 1.51957e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519570 Ave neighs/atom = 189.946 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 45758.0288365439 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0