# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.05000014603138*${_u_distance} variable latticeconst_converted equal 4.05000014603138*1 lattice fcc ${latticeconst_converted} lattice fcc 4.05000014603138 Lattice spacing in x,y,z = 4.05 4.05 4.05 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.5 40.5 40.5) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000495911 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000 pair_coeff * * Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66430.1321858394 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.1321858394/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.1321858394/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.1321858394/(1*1*${_u_distance}) variable V0_metal equal 66430.1321858394/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66430.1321858394*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66430.1321858394 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13309.144 -13309.144 -13440 -13440 253.15 253.15 66430.132 66430.132 2104.0317 2104.0317 1000 -13172.725 -13172.725 -13312.645 -13312.645 270.68516 270.68516 67127.937 67127.937 -1001.25 -1001.25 Loop time of 32.6743 on 1 procs for 1000 steps with 4000 atoms Performance: 2.644 ns/day, 9.076 hours/ns, 30.605 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.153 | 32.153 | 32.153 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19334 | 0.19334 | 0.19334 | 0.0 | 0.59 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.28675 | 0.28675 | 0.28675 | 0.0 | 0.88 Other | | 0.04166 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13172.725 -13172.725 -13312.645 -13312.645 270.68516 270.68516 67127.937 67127.937 -1001.25 -1001.25 2000 -13179.912 -13179.912 -13310.772 -13310.772 253.15754 253.15754 66992.313 66992.313 380.25732 380.25732 Loop time of 34.1842 on 1 procs for 1000 steps with 4000 atoms Performance: 2.527 ns/day, 9.496 hours/ns, 29.253 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.612 | 33.612 | 33.612 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17406 | 0.17406 | 0.17406 | 0.0 | 0.51 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30684 | 0.30684 | 0.30684 | 0.0 | 0.90 Other | | 0.09166 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582290 ave 582290 max 582290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582290 Ave neighs/atom = 145.572 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13179.912 -13179.912 -13310.772 -13310.772 253.15754 253.15754 66992.313 66992.313 380.25732 380.25732 3000 -13180.472 -13180.472 -13309.643 -13309.643 249.89107 249.89107 67029.521 67029.521 59.900946 59.900946 Loop time of 32.5932 on 1 procs for 1000 steps with 4000 atoms Performance: 2.651 ns/day, 9.054 hours/ns, 30.681 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.936 | 31.936 | 31.936 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10379 | 0.10379 | 0.10379 | 0.0 | 0.32 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.47186 | 0.47186 | 0.47186 | 0.0 | 1.45 Other | | 0.08185 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584772 ave 584772 max 584772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584772 Ave neighs/atom = 146.193 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13180.472 -13180.472 -13309.643 -13309.643 249.89107 249.89107 67029.521 67029.521 59.900946 59.900946 4000 -13176.028 -13176.028 -13309.465 -13309.465 258.14208 258.14208 67057.918 67057.918 -207.24872 -207.24872 Loop time of 31.6715 on 1 procs for 1000 steps with 4000 atoms Performance: 2.728 ns/day, 8.798 hours/ns, 31.574 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.925 | 30.925 | 30.925 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27675 | 0.27675 | 0.27675 | 0.0 | 0.87 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.42829 | 0.42829 | 0.42829 | 0.0 | 1.35 Other | | 0.04181 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584606 ave 584606 max 584606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584606 Ave neighs/atom = 146.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13176.028 -13176.028 -13309.465 -13309.465 258.14208 258.14208 67057.918 67057.918 -207.24872 -207.24872 5000 -13181.799 -13181.799 -13311.599 -13311.599 251.10759 251.10759 66973.627 66973.627 613.49218 613.49218 Loop time of 31.2479 on 1 procs for 1000 steps with 4000 atoms Performance: 2.765 ns/day, 8.680 hours/ns, 32.002 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.774 | 30.774 | 30.774 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10443 | 0.10443 | 0.10443 | 0.0 | 0.33 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.34788 | 0.34788 | 0.34788 | 0.0 | 1.11 Other | | 0.02173 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584230 ave 584230 max 584230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584230 Ave neighs/atom = 146.058 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 250.690754637083, Press = 554.464423853349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13181.799 -13181.799 -13311.599 -13311.599 251.10759 251.10759 66973.627 66973.627 613.49218 613.49218 6000 -13176.439 -13176.439 -13306.532 -13306.532 251.67336 251.67336 67146.892 67146.892 -1196.8973 -1196.8973 Loop time of 28.4134 on 1 procs for 1000 steps with 4000 atoms Performance: 3.041 ns/day, 7.893 hours/ns, 35.195 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.935 | 27.935 | 27.935 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1139 | 0.1139 | 0.1139 | 0.0 | 0.40 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.34308 | 0.34308 | 0.34308 | 0.0 | 1.21 Other | | 0.02172 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585248 ave 585248 max 585248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585248 Ave neighs/atom = 146.312 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.869379253674, Press = -0.493034513992975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13176.439 -13176.439 -13306.532 -13306.532 251.67336 251.67336 67146.892 67146.892 -1196.8973 -1196.8973 7000 -13181.75 -13181.75 -13310.593 -13310.593 249.25571 249.25571 66956 66956 893.37701 893.37701 Loop time of 30.5399 on 1 procs for 1000 steps with 4000 atoms Performance: 2.829 ns/day, 8.483 hours/ns, 32.744 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.998 | 29.998 | 29.998 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13456 | 0.13456 | 0.13456 | 0.0 | 0.44 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36489 | 0.36489 | 0.36489 | 0.0 | 1.19 Other | | 0.04193 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583550 ave 583550 max 583550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583550 Ave neighs/atom = 145.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.968291146351, Press = 14.8274149664962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13181.75 -13181.75 -13310.593 -13310.593 249.25571 249.25571 66956 66956 893.37701 893.37701 8000 -13179.198 -13179.198 -13309.083 -13309.083 251.27067 251.27067 67061.14 67061.14 -296.98764 -296.98764 Loop time of 29.408 on 1 procs for 1000 steps with 4000 atoms Performance: 2.938 ns/day, 8.169 hours/ns, 34.004 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.878 | 28.878 | 28.878 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15356 | 0.15356 | 0.15356 | 0.0 | 0.52 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.33446 | 0.33446 | 0.33446 | 0.0 | 1.14 Other | | 0.04193 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585174 ave 585174 max 585174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585174 Ave neighs/atom = 146.293 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.986834387669, Press = 8.19072173023169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13179.198 -13179.198 -13309.083 -13309.083 251.27067 251.27067 67061.14 67061.14 -296.98764 -296.98764 9000 -13177.249 -13177.249 -13307.507 -13307.507 251.99232 251.99232 67007.434 67007.434 518.18308 518.18308 Loop time of 28.447 on 1 procs for 1000 steps with 4000 atoms Performance: 3.037 ns/day, 7.902 hours/ns, 35.153 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.899 | 27.899 | 27.899 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1038 | 0.1038 | 0.1038 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40176 | 0.40176 | 0.40176 | 0.0 | 1.41 Other | | 0.04188 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584394 ave 584394 max 584394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584394 Ave neighs/atom = 146.099 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.61903176797, Press = 3.63388815063678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13177.249 -13177.249 -13307.507 -13307.507 251.99232 251.99232 67007.434 67007.434 518.18308 518.18308 10000 -13182.221 -13182.221 -13311.601 -13311.601 250.29465 250.29465 67055.486 67055.486 -375.77344 -375.77344 Loop time of 25.638 on 1 procs for 1000 steps with 4000 atoms Performance: 3.370 ns/day, 7.122 hours/ns, 39.005 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.168 | 25.168 | 25.168 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13392 | 0.13392 | 0.13392 | 0.0 | 0.52 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.29412 | 0.29412 | 0.29412 | 0.0 | 1.15 Other | | 0.04195 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585102 ave 585102 max 585102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585102 Ave neighs/atom = 146.275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.548694006751, Press = 6.05626348296208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13182.221 -13182.221 -13311.601 -13311.601 250.29465 250.29465 67055.486 67055.486 -375.77344 -375.77344 11000 -13177.663 -13177.663 -13308.833 -13308.833 253.75734 253.75734 66996.168 66996.168 561.70673 561.70673 Loop time of 28.503 on 1 procs for 1000 steps with 4000 atoms Performance: 3.031 ns/day, 7.918 hours/ns, 35.084 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.894 | 27.894 | 27.894 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17382 | 0.17382 | 0.17382 | 0.0 | 0.61 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39293 | 0.39293 | 0.39293 | 0.0 | 1.38 Other | | 0.04177 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584090 ave 584090 max 584090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584090 Ave neighs/atom = 146.023 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.609360679314, Press = 0.765203593308996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13177.663 -13177.663 -13308.833 -13308.833 253.75734 253.75734 66996.168 66996.168 561.70673 561.70673 12000 -13180.116 -13180.116 -13311.36 -13311.36 253.89931 253.89931 67075.665 67075.665 -555.68288 -555.68288 Loop time of 27.0545 on 1 procs for 1000 steps with 4000 atoms Performance: 3.194 ns/day, 7.515 hours/ns, 36.962 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.607 | 26.607 | 26.607 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073417 | 0.073417 | 0.073417 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33239 | 0.33239 | 0.33239 | 0.0 | 1.23 Other | | 0.04175 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584962 ave 584962 max 584962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584962 Ave neighs/atom = 146.24 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.799398830777, Press = 7.02431692105367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13180.116 -13180.116 -13311.36 -13311.36 253.89931 253.89931 67075.665 67075.665 -555.68288 -555.68288 13000 -13174.858 -13174.858 -13308.015 -13308.015 257.60165 257.60165 67035.192 67035.192 176.15729 176.15729 Loop time of 23.5124 on 1 procs for 1000 steps with 4000 atoms Performance: 3.675 ns/day, 6.531 hours/ns, 42.531 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.124 | 23.124 | 23.124 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053676 | 0.053676 | 0.053676 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29313 | 0.29313 | 0.29313 | 0.0 | 1.25 Other | | 0.04165 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583506 ave 583506 max 583506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583506 Ave neighs/atom = 145.876 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.950576340644, Press = -0.653477128636715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13174.858 -13174.858 -13308.015 -13308.015 257.60165 257.60165 67035.192 67035.192 176.15729 176.15729 14000 -13180.945 -13180.945 -13309.366 -13309.366 248.4397 248.4397 67003.021 67003.021 331.0356 331.0356 Loop time of 23.093 on 1 procs for 1000 steps with 4000 atoms Performance: 3.741 ns/day, 6.415 hours/ns, 43.303 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.537 | 22.537 | 22.537 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093434 | 0.093434 | 0.093434 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42106 | 0.42106 | 0.42106 | 0.0 | 1.82 Other | | 0.04165 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584944 ave 584944 max 584944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584944 Ave neighs/atom = 146.236 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.030732235865, Press = 6.25039113722515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13180.945 -13180.945 -13309.366 -13309.366 248.4397 248.4397 67003.021 67003.021 331.0356 331.0356 15000 -13177.854 -13177.854 -13311.149 -13311.149 257.86959 257.86959 67081.075 67081.075 -576.55339 -576.55339 Loop time of 21.6535 on 1 procs for 1000 steps with 4000 atoms Performance: 3.990 ns/day, 6.015 hours/ns, 46.182 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.374 | 21.374 | 21.374 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064583 | 0.064583 | 0.064583 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19336 | 0.19336 | 0.19336 | 0.0 | 0.89 Other | | 0.02183 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585360 ave 585360 max 585360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585360 Ave neighs/atom = 146.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.016227308593, Press = -0.484552692723289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13177.854 -13177.854 -13311.149 -13311.149 257.86959 257.86959 67081.075 67081.075 -576.55339 -576.55339 16000 -13177.329 -13177.329 -13310.201 -13310.201 257.04982 257.04982 67014.576 67014.576 205.49745 205.49745 Loop time of 23.1622 on 1 procs for 1000 steps with 4000 atoms Performance: 3.730 ns/day, 6.434 hours/ns, 43.174 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.696 | 22.696 | 22.696 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095865 | 0.095865 | 0.095865 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34832 | 0.34832 | 0.34832 | 0.0 | 1.50 Other | | 0.02236 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583466 ave 583466 max 583466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583466 Ave neighs/atom = 145.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.903136291206, Press = 3.66085834406938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13177.329 -13177.329 -13310.201 -13310.201 257.04982 257.04982 67014.576 67014.576 205.49745 205.49745 17000 -13180.222 -13180.222 -13310.595 -13310.595 252.21615 252.21615 67059.346 67059.346 -435.88858 -435.88858 Loop time of 22.0617 on 1 procs for 1000 steps with 4000 atoms Performance: 3.916 ns/day, 6.128 hours/ns, 45.328 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.689 | 21.689 | 21.689 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078151 | 0.078151 | 0.078151 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23218 | 0.23218 | 0.23218 | 0.0 | 1.05 Other | | 0.06188 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584840 ave 584840 max 584840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584840 Ave neighs/atom = 146.21 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.923888224041, Press = 1.16272291192974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13180.222 -13180.222 -13310.595 -13310.595 252.21615 252.21615 67059.346 67059.346 -435.88858 -435.88858 18000 -13174.458 -13174.458 -13307.204 -13307.204 256.80651 256.80651 67018.196 67018.196 330.30593 330.30593 Loop time of 21.572 on 1 procs for 1000 steps with 4000 atoms Performance: 4.005 ns/day, 5.992 hours/ns, 46.356 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.183 | 21.183 | 21.183 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093852 | 0.093852 | 0.093852 | 0.0 | 0.44 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.25301 | 0.25301 | 0.25301 | 0.0 | 1.17 Other | | 0.04205 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583986 ave 583986 max 583986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583986 Ave neighs/atom = 145.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.033565918196, Press = 2.03255241897461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13174.458 -13174.458 -13307.204 -13307.204 256.80651 256.80651 67018.196 67018.196 330.30593 330.30593 19000 -13178.354 -13178.354 -13309.743 -13309.743 254.18038 254.18038 67029.696 67029.696 55.142989 55.142989 Loop time of 17.7901 on 1 procs for 1000 steps with 4000 atoms Performance: 4.857 ns/day, 4.942 hours/ns, 56.211 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.483 | 17.483 | 17.483 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073372 | 0.073372 | 0.073372 | 0.0 | 0.41 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.17193 | 0.17193 | 0.17193 | 0.0 | 0.97 Other | | 0.0616 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585014 ave 585014 max 585014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585014 Ave neighs/atom = 146.254 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.062512567599, Press = 2.00848015760694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13178.354 -13178.354 -13309.743 -13309.743 254.18038 254.18038 67029.696 67029.696 55.142989 55.142989 20000 -13183.999 -13183.999 -13312.808 -13312.808 249.1892 249.1892 67051.119 67051.119 -426.21476 -426.21476 Loop time of 16.823 on 1 procs for 1000 steps with 4000 atoms Performance: 5.136 ns/day, 4.673 hours/ns, 59.442 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.557 | 16.557 | 16.557 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073636 | 0.073636 | 0.073636 | 0.0 | 0.44 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1711 | 0.1711 | 0.1711 | 0.0 | 1.02 Other | | 0.02153 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584432 ave 584432 max 584432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584432 Ave neighs/atom = 146.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.018609239863, Press = 0.757702219580833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13183.999 -13183.999 -13312.808 -13312.808 249.1892 249.1892 67051.119 67051.119 -426.21476 -426.21476 21000 -13178.05 -13178.05 -13308.361 -13308.361 252.09437 252.09437 66933.994 66933.994 1277.9074 1277.9074 Loop time of 17.5767 on 1 procs for 1000 steps with 4000 atoms Performance: 4.916 ns/day, 4.882 hours/ns, 56.894 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.268 | 17.268 | 17.268 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053618 | 0.053618 | 0.053618 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23339 | 0.23339 | 0.23339 | 0.0 | 1.33 Other | | 0.02191 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583954 ave 583954 max 583954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583954 Ave neighs/atom = 145.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.95127351936, Press = 2.59248516305349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13178.05 -13178.05 -13308.361 -13308.361 252.09437 252.09437 66933.994 66933.994 1277.9074 1277.9074 22000 -13179.584 -13179.584 -13308.343 -13308.343 249.09317 249.09317 67153.788 67153.788 -1343.8575 -1343.8575 Loop time of 17.7695 on 1 procs for 1000 steps with 4000 atoms Performance: 4.862 ns/day, 4.936 hours/ns, 56.276 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.461 | 17.461 | 17.461 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054021 | 0.054021 | 0.054021 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.21193 | 0.21193 | 0.21193 | 0.0 | 1.19 Other | | 0.04212 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585992 ave 585992 max 585992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585992 Ave neighs/atom = 146.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.880435666946, Press = 1.41130098806778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13179.584 -13179.584 -13308.343 -13308.343 249.09317 249.09317 67153.788 67153.788 -1343.8575 -1343.8575 23000 -13180.251 -13180.251 -13308.324 -13308.324 247.7659 247.7659 66948.437 66948.437 1130.494 1130.494 Loop time of 16.6564 on 1 procs for 1000 steps with 4000 atoms Performance: 5.187 ns/day, 4.627 hours/ns, 60.037 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.344 | 16.344 | 16.344 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076343 | 0.076343 | 0.076343 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.194 | 0.194 | 0.194 | 0.0 | 1.16 Other | | 0.04186 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583006 ave 583006 max 583006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583006 Ave neighs/atom = 145.751 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.875904411858, Press = 0.852334435687661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13180.251 -13180.251 -13308.324 -13308.324 247.7659 247.7659 66948.437 66948.437 1130.494 1130.494 24000 -13178.371 -13178.371 -13310.02 -13310.02 254.68458 254.68458 67081.393 67081.393 -612.85431 -612.85431 Loop time of 20.7784 on 1 procs for 1000 steps with 4000 atoms Performance: 4.158 ns/day, 5.772 hours/ns, 48.127 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.379 | 20.379 | 20.379 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053932 | 0.053932 | 0.053932 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28351 | 0.28351 | 0.28351 | 0.0 | 1.36 Other | | 0.06204 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585928 ave 585928 max 585928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585928 Ave neighs/atom = 146.482 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.908103397569, Press = 1.57383288024554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13178.371 -13178.371 -13310.02 -13310.02 254.68458 254.68458 67081.393 67081.393 -612.85431 -612.85431 25000 -13181.236 -13181.236 -13311.514 -13311.514 252.03302 252.03302 66977.439 66977.439 528.85549 528.85549 Loop time of 22.3824 on 1 procs for 1000 steps with 4000 atoms Performance: 3.860 ns/day, 6.217 hours/ns, 44.678 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.048 | 22.048 | 22.048 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054327 | 0.054327 | 0.054327 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.21848 | 0.21848 | 0.21848 | 0.0 | 0.98 Other | | 0.06193 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584108 ave 584108 max 584108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584108 Ave neighs/atom = 146.027 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.914618653142, Press = 0.494203072719848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13181.236 -13181.236 -13311.514 -13311.514 252.03302 252.03302 66977.439 66977.439 528.85549 528.85549 26000 -13177.389 -13177.389 -13308.24 -13308.24 253.14048 253.14048 67087.225 67087.225 -590.82817 -590.82817 Loop time of 20.2337 on 1 procs for 1000 steps with 4000 atoms Performance: 4.270 ns/day, 5.620 hours/ns, 49.422 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.844 | 19.844 | 19.844 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074244 | 0.074244 | 0.074244 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27363 | 0.27363 | 0.27363 | 0.0 | 1.35 Other | | 0.04227 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585090 ave 585090 max 585090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585090 Ave neighs/atom = 146.273 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.965968414942, Press = 2.73702181285287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13177.389 -13177.389 -13308.24 -13308.24 253.14048 253.14048 67087.225 67087.225 -590.82817 -590.82817 27000 -13181.233 -13181.233 -13311.666 -13311.666 252.33104 252.33104 67018.967 67018.967 90.420777 90.420777 Loop time of 21.9383 on 1 procs for 1000 steps with 4000 atoms Performance: 3.938 ns/day, 6.094 hours/ns, 45.582 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.505 | 21.505 | 21.505 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11245 | 0.11245 | 0.11245 | 0.0 | 0.51 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.27864 | 0.27864 | 0.27864 | 0.0 | 1.27 Other | | 0.04163 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584208 ave 584208 max 584208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584208 Ave neighs/atom = 146.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.953290541529, Press = -1.42713807096403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13181.233 -13181.233 -13311.666 -13311.666 252.33104 252.33104 67018.967 67018.967 90.420777 90.420777 28000 -13174.769 -13174.769 -13308.008 -13308.008 257.76019 257.76019 67039.352 67039.352 71.156428 71.156428 Loop time of 20.084 on 1 procs for 1000 steps with 4000 atoms Performance: 4.302 ns/day, 5.579 hours/ns, 49.791 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.7 | 19.7 | 19.7 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095612 | 0.095612 | 0.095612 | 0.0 | 0.48 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22604 | 0.22604 | 0.22604 | 0.0 | 1.13 Other | | 0.06198 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584910 ave 584910 max 584910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584910 Ave neighs/atom = 146.227 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.016364794995, Press = 2.05895577140394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13174.769 -13174.769 -13308.008 -13308.008 257.76019 257.76019 67039.352 67039.352 71.156428 71.156428 29000 -13177.098 -13177.098 -13307.404 -13307.404 252.08531 252.08531 67073.902 67073.902 -278.67699 -278.67699 Loop time of 20.3606 on 1 procs for 1000 steps with 4000 atoms Performance: 4.243 ns/day, 5.656 hours/ns, 49.114 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.021 | 20.021 | 20.021 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094349 | 0.094349 | 0.094349 | 0.0 | 0.46 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20329 | 0.20329 | 0.20329 | 0.0 | 1.00 Other | | 0.04176 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584546 ave 584546 max 584546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584546 Ave neighs/atom = 146.137 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.045269098341, Press = 0.395337643470605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13177.098 -13177.098 -13307.404 -13307.404 252.08531 252.08531 67073.902 67073.902 -278.67699 -278.67699 30000 -13182.031 -13182.031 -13310.569 -13310.569 248.66721 248.66721 66985.476 66985.476 450.43835 450.43835 Loop time of 20.2634 on 1 procs for 1000 steps with 4000 atoms Performance: 4.264 ns/day, 5.629 hours/ns, 49.350 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.877 | 19.877 | 19.877 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09376 | 0.09376 | 0.09376 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27144 | 0.27144 | 0.27144 | 0.0 | 1.34 Other | | 0.0216 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584694 ave 584694 max 584694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584694 Ave neighs/atom = 146.173 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.044848246152, Press = 1.48346055954108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13182.031 -13182.031 -13310.569 -13310.569 248.66721 248.66721 66985.476 66985.476 450.43835 450.43835 31000 -13178.564 -13178.564 -13309.822 -13309.822 253.92763 253.92763 67162.076 67162.076 -1567.8004 -1567.8004 Loop time of 18.7952 on 1 procs for 1000 steps with 4000 atoms Performance: 4.597 ns/day, 5.221 hours/ns, 53.205 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.506 | 18.506 | 18.506 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054564 | 0.054564 | 0.054564 | 0.0 | 0.29 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21289 | 0.21289 | 0.21289 | 0.0 | 1.13 Other | | 0.0217 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585238 ave 585238 max 585238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585238 Ave neighs/atom = 146.31 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.982845972407, Press = 0.821353228307513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13178.564 -13178.564 -13309.822 -13309.822 253.92763 253.92763 67162.076 67162.076 -1567.8004 -1567.8004 32000 -13181.686 -13181.686 -13312.488 -13312.488 253.0449 253.0449 66907.31 66907.31 1434.0453 1434.0453 Loop time of 20.1553 on 1 procs for 1000 steps with 4000 atoms Performance: 4.287 ns/day, 5.599 hours/ns, 49.615 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.824 | 19.824 | 19.824 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054415 | 0.054415 | 0.054415 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25519 | 0.25519 | 0.25519 | 0.0 | 1.27 Other | | 0.02166 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582874 ave 582874 max 582874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582874 Ave neighs/atom = 145.719 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.963364169318, Press = 0.804358000661612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13181.686 -13181.686 -13312.488 -13312.488 253.0449 253.0449 66907.31 66907.31 1434.0453 1434.0453 33000 -13177.635 -13177.635 -13310.113 -13310.113 256.28618 256.28618 67079.472 67079.472 -534.72032 -534.72032 Loop time of 19.9406 on 1 procs for 1000 steps with 4000 atoms Performance: 4.333 ns/day, 5.539 hours/ns, 50.149 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.629 | 19.629 | 19.629 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053934 | 0.053934 | 0.053934 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21604 | 0.21604 | 0.21604 | 0.0 | 1.08 Other | | 0.04171 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585670 ave 585670 max 585670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585670 Ave neighs/atom = 146.417 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.949612522546, Press = 1.33476146202496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13177.635 -13177.635 -13310.113 -13310.113 256.28618 256.28618 67079.472 67079.472 -534.72032 -534.72032 34000 -13181.394 -13181.394 -13311.639 -13311.639 251.96744 251.96744 67013.927 67013.927 184.81878 184.81878 Loop time of 17.6356 on 1 procs for 1000 steps with 4000 atoms Performance: 4.899 ns/day, 4.899 hours/ns, 56.704 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.308 | 17.308 | 17.308 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073873 | 0.073873 | 0.073873 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23186 | 0.23186 | 0.23186 | 0.0 | 1.31 Other | | 0.02171 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584090 ave 584090 max 584090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584090 Ave neighs/atom = 146.023 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.936675450023, Press = 0.712834456187164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13181.394 -13181.394 -13311.639 -13311.639 251.96744 251.96744 67013.927 67013.927 184.81878 184.81878 35000 -13178.774 -13178.774 -13310.774 -13310.774 255.36315 255.36315 67068.087 67068.087 -392.22284 -392.22284 Loop time of 23.0881 on 1 procs for 1000 steps with 4000 atoms Performance: 3.742 ns/day, 6.413 hours/ns, 43.312 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.763 | 22.763 | 22.763 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052796 | 0.052796 | 0.052796 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.25099 | 0.25099 | 0.25099 | 0.0 | 1.09 Other | | 0.02124 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584620 ave 584620 max 584620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584620 Ave neighs/atom = 146.155 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.931386563363, Press = 1.25516771852388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13178.774 -13178.774 -13310.774 -13310.774 255.36315 255.36315 67068.087 67068.087 -392.22284 -392.22284 36000 -13179.324 -13179.324 -13311.978 -13311.978 256.62751 256.62751 67012.881 67012.881 124.38822 124.38822 Loop time of 21.1428 on 1 procs for 1000 steps with 4000 atoms Performance: 4.086 ns/day, 5.873 hours/ns, 47.297 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.746 | 20.746 | 20.746 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15321 | 0.15321 | 0.15321 | 0.0 | 0.72 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.21165 | 0.21165 | 0.21165 | 0.0 | 1.00 Other | | 0.03146 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584398 ave 584398 max 584398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584398 Ave neighs/atom = 146.1 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.879835897391, Press = 0.0132631169219694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13179.324 -13179.324 -13311.978 -13311.978 256.62751 256.62751 67012.881 67012.881 124.38822 124.38822 37000 -13181.263 -13181.263 -13312.663 -13312.663 254.20235 254.20235 67029.122 67029.122 -143.23879 -143.23879 Loop time of 21.9573 on 1 procs for 1000 steps with 4000 atoms Performance: 3.935 ns/day, 6.099 hours/ns, 45.543 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.499 | 21.499 | 21.499 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072922 | 0.072922 | 0.072922 | 0.0 | 0.33 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.34358 | 0.34358 | 0.34358 | 0.0 | 1.56 Other | | 0.04163 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584902 ave 584902 max 584902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584902 Ave neighs/atom = 146.226 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.898375306268, Press = 1.98953478378569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13181.263 -13181.263 -13312.663 -13312.663 254.20235 254.20235 67029.122 67029.122 -143.23879 -143.23879 38000 -13183.544 -13183.544 -13311.992 -13311.992 248.49003 248.49003 67037.029 67037.029 -187.32263 -187.32263 Loop time of 21.307 on 1 procs for 1000 steps with 4000 atoms Performance: 4.055 ns/day, 5.919 hours/ns, 46.933 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.919 | 20.919 | 20.919 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073071 | 0.073071 | 0.073071 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27315 | 0.27315 | 0.27315 | 0.0 | 1.28 Other | | 0.04159 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584892 ave 584892 max 584892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584892 Ave neighs/atom = 146.223 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.870514552467, Press = 0.00102262062310431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13183.544 -13183.544 -13311.992 -13311.992 248.49003 248.49003 67037.029 67037.029 -187.32263 -187.32263 39000 -13176.875 -13176.875 -13306.705 -13306.705 251.16448 251.16448 66998.013 66998.013 557.31846 557.31846 Loop time of 19.5341 on 1 procs for 1000 steps with 4000 atoms Performance: 4.423 ns/day, 5.426 hours/ns, 51.193 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.206 | 19.206 | 19.206 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093562 | 0.093562 | 0.093562 | 0.0 | 0.48 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.19339 | 0.19339 | 0.19339 | 0.0 | 0.99 Other | | 0.04135 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584500 ave 584500 max 584500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584500 Ave neighs/atom = 146.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.857659360161, Press = 1.37931912839149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13176.875 -13176.875 -13306.705 -13306.705 251.16448 251.16448 66998.013 66998.013 557.31846 557.31846 40000 -13179.885 -13179.885 -13311.684 -13311.684 254.97576 254.97576 67072.982 67072.982 -555.76002 -555.76002 Loop time of 18.3726 on 1 procs for 1000 steps with 4000 atoms Performance: 4.703 ns/day, 5.104 hours/ns, 54.429 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.047 | 18.047 | 18.047 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0529 | 0.0529 | 0.0529 | 0.0 | 0.29 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.25159 | 0.25159 | 0.25159 | 0.0 | 1.37 Other | | 0.02145 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585442 ave 585442 max 585442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585442 Ave neighs/atom = 146.361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.904497642565, Press = 0.214338791174779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13179.885 -13179.885 -13311.684 -13311.684 254.97576 254.97576 67072.982 67072.982 -555.76002 -555.76002 41000 -13171.927 -13171.927 -13305.942 -13305.942 259.26215 259.26215 67037.053 67037.053 234.01441 234.01441 Loop time of 23.6061 on 1 procs for 1000 steps with 4000 atoms Performance: 3.660 ns/day, 6.557 hours/ns, 42.362 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.071 | 23.071 | 23.071 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18308 | 0.18308 | 0.18308 | 0.0 | 0.78 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33049 | 0.33049 | 0.33049 | 0.0 | 1.40 Other | | 0.02132 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583794 ave 583794 max 583794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583794 Ave neighs/atom = 145.948 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.933427258618, Press = 1.01677830543844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13171.927 -13171.927 -13305.942 -13305.942 259.26215 259.26215 67037.053 67037.053 234.01441 234.01441 42000 -13180.519 -13180.519 -13311.463 -13311.463 253.3195 253.3195 67053.656 67053.656 -360.05138 -360.05138 Loop time of 26.3097 on 1 procs for 1000 steps with 4000 atoms Performance: 3.284 ns/day, 7.308 hours/ns, 38.009 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.855 | 25.855 | 25.855 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074025 | 0.074025 | 0.074025 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31949 | 0.31949 | 0.31949 | 0.0 | 1.21 Other | | 0.06141 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585374 ave 585374 max 585374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585374 Ave neighs/atom = 146.344 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.965816341777, Press = 0.387496352680485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13180.519 -13180.519 -13311.463 -13311.463 253.3195 253.3195 67053.656 67053.656 -360.05138 -360.05138 43000 -13175.297 -13175.297 -13306.715 -13306.715 254.23758 254.23758 67019.279 67019.279 319.23351 319.23351 Loop time of 30.6109 on 1 procs for 1000 steps with 4000 atoms Performance: 2.823 ns/day, 8.503 hours/ns, 32.668 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.145 | 30.145 | 30.145 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093709 | 0.093709 | 0.093709 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24046 | 0.24046 | 0.24046 | 0.0 | 0.79 Other | | 0.1319 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584268 ave 584268 max 584268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584268 Ave neighs/atom = 146.067 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.976130385538, Press = 0.849153856958769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13175.297 -13175.297 -13306.715 -13306.715 254.23758 254.23758 67019.279 67019.279 319.23351 319.23351 44000 -13178.676 -13178.676 -13308.863 -13308.863 251.85499 251.85499 67074.542 67074.542 -481.36471 -481.36471 Loop time of 29.433 on 1 procs for 1000 steps with 4000 atoms Performance: 2.935 ns/day, 8.176 hours/ns, 33.975 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.871 | 28.871 | 28.871 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13324 | 0.13324 | 0.13324 | 0.0 | 0.45 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.38741 | 0.38741 | 0.38741 | 0.0 | 1.32 Other | | 0.04145 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585460 ave 585460 max 585460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585460 Ave neighs/atom = 146.365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.969587696475, Press = 0.611808178816296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13178.676 -13178.676 -13308.863 -13308.863 251.85499 251.85499 67074.542 67074.542 -481.36471 -481.36471 45000 -13181.548 -13181.548 -13311.028 -13311.028 250.4892 250.4892 66964.837 66964.837 786.82028 786.82028 Loop time of 29.7426 on 1 procs for 1000 steps with 4000 atoms Performance: 2.905 ns/day, 8.262 hours/ns, 33.622 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.276 | 29.276 | 29.276 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11408 | 0.11408 | 0.11408 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29076 | 0.29076 | 0.29076 | 0.0 | 0.98 Other | | 0.0617 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583876 ave 583876 max 583876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583876 Ave neighs/atom = 145.969 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.957122277223, Press = 0.423064934003904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13181.548 -13181.548 -13311.028 -13311.028 250.4892 250.4892 66964.837 66964.837 786.82028 786.82028 46000 -13179.108 -13179.108 -13308.716 -13308.716 250.73581 250.73581 67111.079 67111.079 -966.28888 -966.28888 Loop time of 31.2171 on 1 procs for 1000 steps with 4000 atoms Performance: 2.768 ns/day, 8.671 hours/ns, 32.034 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.745 | 30.745 | 30.745 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11059 | 0.11059 | 0.11059 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32001 | 0.32001 | 0.32001 | 0.0 | 1.03 Other | | 0.0415 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585322 ave 585322 max 585322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585322 Ave neighs/atom = 146.331 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.913425022901, Press = 0.975860151634101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13179.108 -13179.108 -13308.716 -13308.716 250.73581 250.73581 67111.079 67111.079 -966.28888 -966.28888 47000 -13181.136 -13181.136 -13311.495 -13311.495 252.19011 252.19011 66984.927 66984.927 452.81691 452.81691 Loop time of 29.5568 on 1 procs for 1000 steps with 4000 atoms Performance: 2.923 ns/day, 8.210 hours/ns, 33.833 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.111 | 29.111 | 29.111 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073439 | 0.073439 | 0.073439 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35048 | 0.35048 | 0.35048 | 0.0 | 1.19 Other | | 0.02145 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583722 ave 583722 max 583722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583722 Ave neighs/atom = 145.93 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.918780633653, Press = -0.0683933862432313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13181.136 -13181.136 -13311.495 -13311.495 252.19011 252.19011 66984.927 66984.927 452.81691 452.81691 48000 -13178.279 -13178.279 -13306.932 -13306.932 248.8894 248.8894 67027.91 67027.91 134.67511 134.67511 Loop time of 26.0054 on 1 procs for 1000 steps with 4000 atoms Performance: 3.322 ns/day, 7.224 hours/ns, 38.454 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.579 | 25.579 | 25.579 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073208 | 0.073208 | 0.073208 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33155 | 0.33155 | 0.33155 | 0.0 | 1.27 Other | | 0.02126 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585190 ave 585190 max 585190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585190 Ave neighs/atom = 146.298 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.927516744564, Press = 0.99333208247973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13178.279 -13178.279 -13306.932 -13306.932 248.8894 248.8894 67027.91 67027.91 134.67511 134.67511 49000 -13179.938 -13179.938 -13309.355 -13309.355 250.36669 250.36669 67047.979 67047.979 -229.58487 -229.58487 Loop time of 26.3548 on 1 procs for 1000 steps with 4000 atoms Performance: 3.278 ns/day, 7.321 hours/ns, 37.944 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.908 | 25.908 | 25.908 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095187 | 0.095187 | 0.095187 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30904 | 0.30904 | 0.30904 | 0.0 | 1.17 Other | | 0.04306 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585192 ave 585192 max 585192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585192 Ave neighs/atom = 146.298 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.90702224696, Press = 0.436426860677339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13179.938 -13179.938 -13309.355 -13309.355 250.36669 250.36669 67047.979 67047.979 -229.58487 -229.58487 50000 -13176.928 -13176.928 -13307.165 -13307.165 251.95265 251.95265 67033.997 67033.997 102.5831 102.5831 Loop time of 26.4143 on 1 procs for 1000 steps with 4000 atoms Performance: 3.271 ns/day, 7.337 hours/ns, 37.858 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.857 | 25.857 | 25.857 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11309 | 0.11309 | 0.11309 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40232 | 0.40232 | 0.40232 | 0.0 | 1.52 Other | | 0.04147 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584416 ave 584416 max 584416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584416 Ave neighs/atom = 146.104 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.910390745392, Press = 0.608683157825766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13176.928 -13176.928 -13307.165 -13307.165 251.95265 251.95265 67033.997 67033.997 102.5831 102.5831 51000 -13179.078 -13179.078 -13312.509 -13312.509 258.13163 258.13163 67048.921 67048.921 -215.65814 -215.65814 Loop time of 22.2218 on 1 procs for 1000 steps with 4000 atoms Performance: 3.888 ns/day, 6.173 hours/ns, 45.001 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.8 | 21.8 | 21.8 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10151 | 0.10151 | 0.10151 | 0.0 | 0.46 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27924 | 0.27924 | 0.27924 | 0.0 | 1.26 Other | | 0.04149 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584900 ave 584900 max 584900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584900 Ave neighs/atom = 146.225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.893633867767, Press = 0.321244942753849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13179.078 -13179.078 -13312.509 -13312.509 258.13163 258.13163 67048.921 67048.921 -215.65814 -215.65814 52000 -13179.154 -13179.154 -13310.9 -13310.9 254.87303 254.87303 66961.185 66961.185 953.68475 953.68475 Loop time of 26.0656 on 1 procs for 1000 steps with 4000 atoms Performance: 3.315 ns/day, 7.240 hours/ns, 38.365 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.659 | 25.659 | 25.659 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053425 | 0.053425 | 0.053425 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31134 | 0.31134 | 0.31134 | 0.0 | 1.19 Other | | 0.04161 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584032 ave 584032 max 584032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584032 Ave neighs/atom = 146.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.906913025641, Press = 0.908194409723979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13179.154 -13179.154 -13310.9 -13310.9 254.87303 254.87303 66961.185 66961.185 953.68475 953.68475 53000 -13181.393 -13181.393 -13309.884 -13309.884 248.57535 248.57535 67158.441 67158.441 -1542.6792 -1542.6792 Loop time of 25.8467 on 1 procs for 1000 steps with 4000 atoms Performance: 3.343 ns/day, 7.180 hours/ns, 38.690 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.421 | 25.421 | 25.421 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11209 | 0.11209 | 0.11209 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29197 | 0.29197 | 0.29197 | 0.0 | 1.13 Other | | 0.02152 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585646 ave 585646 max 585646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585646 Ave neighs/atom = 146.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.914512627794, Press = 0.376871897011561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13181.393 -13181.393 -13309.884 -13309.884 248.57535 248.57535 67158.441 67158.441 -1542.6792 -1542.6792 54000 -13178.631 -13178.631 -13310.834 -13310.834 255.7556 255.7556 66955.402 66955.402 979.16058 979.16058 Loop time of 22.8889 on 1 procs for 1000 steps with 4000 atoms Performance: 3.775 ns/day, 6.358 hours/ns, 43.689 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.585 | 22.585 | 22.585 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072957 | 0.072957 | 0.072957 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20964 | 0.20964 | 0.20964 | 0.0 | 0.92 Other | | 0.02129 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583294 ave 583294 max 583294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583294 Ave neighs/atom = 145.823 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.946187992552, Press = 0.397181266740763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13178.631 -13178.631 -13310.834 -13310.834 255.7556 255.7556 66955.402 66955.402 979.16058 979.16058 55000 -13177.135 -13177.135 -13308.741 -13308.741 254.60079 254.60079 67087.597 67087.597 -559.82661 -559.82661 Loop time of 22.0011 on 1 procs for 1000 steps with 4000 atoms Performance: 3.927 ns/day, 6.111 hours/ns, 45.452 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.636 | 21.636 | 21.636 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053428 | 0.053428 | 0.053428 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26987 | 0.26987 | 0.26987 | 0.0 | 1.23 Other | | 0.04137 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585992 ave 585992 max 585992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585992 Ave neighs/atom = 146.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.964550689543, Press = 0.628006600616586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13177.135 -13177.135 -13308.741 -13308.741 254.60079 254.60079 67087.597 67087.597 -559.82661 -559.82661 56000 -13180.869 -13180.869 -13314.532 -13314.532 258.58155 258.58155 66993.082 66993.082 268.4782 268.4782 Loop time of 20.1102 on 1 procs for 1000 steps with 4000 atoms Performance: 4.296 ns/day, 5.586 hours/ns, 49.726 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.724 | 19.724 | 19.724 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053311 | 0.053311 | 0.053311 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31081 | 0.31081 | 0.31081 | 0.0 | 1.55 Other | | 0.02172 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584434 ave 584434 max 584434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584434 Ave neighs/atom = 146.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.981000596021, Press = 0.25286775135126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13180.869 -13180.869 -13314.532 -13314.532 258.58155 258.58155 66993.082 66993.082 268.4782 268.4782 57000 -13183.682 -13183.682 -13310.885 -13310.885 246.08283 246.08283 67039.714 67039.714 -154.5705 -154.5705 Loop time of 17.4688 on 1 procs for 1000 steps with 4000 atoms Performance: 4.946 ns/day, 4.852 hours/ns, 57.245 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.144 | 17.144 | 17.144 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072641 | 0.072641 | 0.072641 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23047 | 0.23047 | 0.23047 | 0.0 | 1.32 Other | | 0.02137 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584260 ave 584260 max 584260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584260 Ave neighs/atom = 146.065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.973115952777, Press = 1.07046418254488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13183.682 -13183.682 -13310.885 -13310.885 246.08283 246.08283 67039.714 67039.714 -154.5705 -154.5705 58000 -13179.352 -13179.352 -13310.9 -13310.9 254.48743 254.48743 67052.249 67052.249 -195.56612 -195.56612 Loop time of 17.8473 on 1 procs for 1000 steps with 4000 atoms Performance: 4.841 ns/day, 4.958 hours/ns, 56.031 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.563 | 17.563 | 17.563 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092823 | 0.092823 | 0.092823 | 0.0 | 0.52 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.17052 | 0.17052 | 0.17052 | 0.0 | 0.96 Other | | 0.02133 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584532 ave 584532 max 584532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584532 Ave neighs/atom = 146.133 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.967260663207, Press = -0.716395355847866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13179.352 -13179.352 -13310.9 -13310.9 254.48743 254.48743 67052.249 67052.249 -195.56612 -195.56612 59000 -13178.606 -13178.606 -13310.693 -13310.693 255.52987 255.52987 67011.936 67011.936 258.82644 258.82644 Loop time of 15.6466 on 1 procs for 1000 steps with 4000 atoms Performance: 5.522 ns/day, 4.346 hours/ns, 63.912 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.361 | 15.361 | 15.361 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053121 | 0.053121 | 0.053121 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.21058 | 0.21058 | 0.21058 | 0.0 | 1.35 Other | | 0.02154 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584208 ave 584208 max 584208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584208 Ave neighs/atom = 146.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.005727970425, Press = 0.882218143957916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13178.606 -13178.606 -13310.693 -13310.693 255.52987 255.52987 67011.936 67011.936 258.82644 258.82644 60000 -13175.74 -13175.74 -13308.513 -13308.513 256.85982 256.85982 67071.345 67071.345 -390.84797 -390.84797 Loop time of 16.0026 on 1 procs for 1000 steps with 4000 atoms Performance: 5.399 ns/day, 4.445 hours/ns, 62.490 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.733 | 15.733 | 15.733 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073581 | 0.073581 | 0.073581 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.17419 | 0.17419 | 0.17419 | 0.0 | 1.09 Other | | 0.02147 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584810 ave 584810 max 584810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584810 Ave neighs/atom = 146.202 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.013094348758, Press = 0.227538309363174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13175.74 -13175.74 -13308.513 -13308.513 256.85982 256.85982 67071.345 67071.345 -390.84797 -390.84797 61000 -13180.775 -13180.775 -13309.473 -13309.473 248.97466 248.97466 66979.144 66979.144 625.04416 625.04416 Loop time of 14.2274 on 1 procs for 1000 steps with 4000 atoms Performance: 6.073 ns/day, 3.952 hours/ns, 70.287 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.98 | 13.98 | 13.98 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053768 | 0.053768 | 0.053768 | 0.0 | 0.38 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.17175 | 0.17175 | 0.17175 | 0.0 | 1.21 Other | | 0.02158 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584362 ave 584362 max 584362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584362 Ave neighs/atom = 146.09 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.006012596371, Press = 0.765501847516964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13180.775 -13180.775 -13309.473 -13309.473 248.97466 248.97466 66979.144 66979.144 625.04416 625.04416 62000 -13179.752 -13179.752 -13308.677 -13308.677 249.41523 249.41523 67088.746 67088.746 -639.79892 -639.79892 Loop time of 14.1971 on 1 procs for 1000 steps with 4000 atoms Performance: 6.086 ns/day, 3.944 hours/ns, 70.437 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.952 | 13.952 | 13.952 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053101 | 0.053101 | 0.053101 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17075 | 0.17075 | 0.17075 | 0.0 | 1.20 Other | | 0.02131 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585676 ave 585676 max 585676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585676 Ave neighs/atom = 146.419 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.993076302446, Press = 0.30184674623012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13179.752 -13179.752 -13308.677 -13308.677 249.41523 249.41523 67088.746 67088.746 -639.79892 -639.79892 63000 -13181.399 -13181.399 -13310.668 -13310.668 250.08022 250.08022 66893.842 66893.842 1660.5397 1660.5397 Loop time of 15.7124 on 1 procs for 1000 steps with 4000 atoms Performance: 5.499 ns/day, 4.365 hours/ns, 63.644 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.45 | 15.45 | 15.45 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052382 | 0.052382 | 0.052382 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18898 | 0.18898 | 0.18898 | 0.0 | 1.20 Other | | 0.02129 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584330 ave 584330 max 584330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584330 Ave neighs/atom = 146.083 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.976094496079, Press = 0.606270207194366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13181.399 -13181.399 -13310.668 -13310.668 250.08022 250.08022 66893.842 66893.842 1660.5397 1660.5397 64000 -13179.782 -13179.782 -13311.174 -13311.174 254.18805 254.18805 67139.769 67139.769 -1293.4552 -1293.4552 Loop time of 18.6674 on 1 procs for 1000 steps with 4000 atoms Performance: 4.628 ns/day, 5.185 hours/ns, 53.569 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.282 | 18.282 | 18.282 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053347 | 0.053347 | 0.053347 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27012 | 0.27012 | 0.27012 | 0.0 | 1.45 Other | | 0.06164 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586718 ave 586718 max 586718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586718 Ave neighs/atom = 146.679 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.978139927061, Press = 0.536826781862365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13179.782 -13179.782 -13311.174 -13311.174 254.18805 254.18805 67139.769 67139.769 -1293.4552 -1293.4552 65000 -13177.865 -13177.865 -13311.097 -13311.097 257.74629 257.74629 66983.853 66983.853 570.27295 570.27295 Loop time of 18.2703 on 1 procs for 1000 steps with 4000 atoms Performance: 4.729 ns/day, 5.075 hours/ns, 54.734 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.926 | 17.926 | 17.926 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072673 | 0.072673 | 0.072673 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23035 | 0.23035 | 0.23035 | 0.0 | 1.26 Other | | 0.0414 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583212 ave 583212 max 583212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583212 Ave neighs/atom = 145.803 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.955915421542, Press = 0.267651277990737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13177.865 -13177.865 -13311.097 -13311.097 257.74629 257.74629 66983.853 66983.853 570.27295 570.27295 66000 -13180.626 -13180.626 -13310.084 -13310.084 250.44535 250.44535 67077.103 67077.103 -501.20042 -501.20042 Loop time of 18.782 on 1 procs for 1000 steps with 4000 atoms Performance: 4.600 ns/day, 5.217 hours/ns, 53.242 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.408 | 18.408 | 18.408 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12306 | 0.12306 | 0.12306 | 0.0 | 0.66 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22985 | 0.22985 | 0.22985 | 0.0 | 1.22 Other | | 0.0213 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585442 ave 585442 max 585442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585442 Ave neighs/atom = 146.361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.944535287072, Press = 0.821274495198077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13180.626 -13180.626 -13310.084 -13310.084 250.44535 250.44535 67077.103 67077.103 -501.20042 -501.20042 67000 -13176.152 -13176.152 -13305.682 -13305.682 250.58455 250.58455 67022.902 67022.902 372.44318 372.44318 Loop time of 15.4225 on 1 procs for 1000 steps with 4000 atoms Performance: 5.602 ns/day, 4.284 hours/ns, 64.840 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.159 | 15.159 | 15.159 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052902 | 0.052902 | 0.052902 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18918 | 0.18918 | 0.18918 | 0.0 | 1.23 Other | | 0.02142 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584036 ave 584036 max 584036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584036 Ave neighs/atom = 146.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.93112844287, Press = 0.0555997225534863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13176.152 -13176.152 -13305.682 -13305.682 250.58455 250.58455 67022.902 67022.902 372.44318 372.44318 68000 -13176.654 -13176.654 -13308.335 -13308.335 254.74585 254.74585 67042.896 67042.896 -28.401338 -28.401338 Loop time of 27.4341 on 1 procs for 1000 steps with 4000 atoms Performance: 3.149 ns/day, 7.621 hours/ns, 36.451 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.987 | 26.987 | 26.987 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073331 | 0.073331 | 0.073331 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33178 | 0.33178 | 0.33178 | 0.0 | 1.21 Other | | 0.04165 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585446 ave 585446 max 585446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585446 Ave neighs/atom = 146.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.93982090964, Press = 0.684770737640769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13176.654 -13176.654 -13308.335 -13308.335 254.74585 254.74585 67042.896 67042.896 -28.401338 -28.401338 69000 -13180.659 -13180.659 -13310.539 -13310.539 251.26357 251.26357 67026.363 67026.363 21.307917 21.307917 Loop time of 28.5287 on 1 procs for 1000 steps with 4000 atoms Performance: 3.029 ns/day, 7.925 hours/ns, 35.052 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.031 | 28.031 | 28.031 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0935 | 0.0935 | 0.0935 | 0.0 | 0.33 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38228 | 0.38228 | 0.38228 | 0.0 | 1.34 Other | | 0.02169 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584702 ave 584702 max 584702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584702 Ave neighs/atom = 146.175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.957643067095, Press = 0.330671183149543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13180.659 -13180.659 -13310.539 -13310.539 251.26357 251.26357 67026.363 67026.363 21.307917 21.307917 70000 -13182.488 -13182.488 -13310.026 -13310.026 246.72989 246.72989 67007.68 67007.68 247.3938 247.3938 Loop time of 28.4152 on 1 procs for 1000 steps with 4000 atoms Performance: 3.041 ns/day, 7.893 hours/ns, 35.192 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.867 | 27.867 | 27.867 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13467 | 0.13467 | 0.13467 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35238 | 0.35238 | 0.35238 | 0.0 | 1.24 Other | | 0.06149 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584882 ave 584882 max 584882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584882 Ave neighs/atom = 146.22 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.962258781726, Press = 0.551682851244021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13182.488 -13182.488 -13310.026 -13310.026 246.72989 246.72989 67007.68 67007.68 247.3938 247.3938 71000 -13181.997 -13181.997 -13310.341 -13310.341 248.29098 248.29098 67059.765 67059.765 -392.50799 -392.50799 Loop time of 28.5232 on 1 procs for 1000 steps with 4000 atoms Performance: 3.029 ns/day, 7.923 hours/ns, 35.059 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.035 | 28.035 | 28.035 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093564 | 0.093564 | 0.093564 | 0.0 | 0.33 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.37247 | 0.37247 | 0.37247 | 0.0 | 1.31 Other | | 0.02169 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585446 ave 585446 max 585446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585446 Ave neighs/atom = 146.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.959166161758, Press = 0.205733153440486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13181.997 -13181.997 -13310.341 -13310.341 248.29098 248.29098 67059.765 67059.765 -392.50799 -392.50799 72000 -13176.742 -13176.742 -13307.603 -13307.603 253.16025 253.16025 66951.881 66951.881 1092.0437 1092.0437 Loop time of 28.5117 on 1 procs for 1000 steps with 4000 atoms Performance: 3.030 ns/day, 7.920 hours/ns, 35.073 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.006 | 28.006 | 28.006 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11357 | 0.11357 | 0.11357 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35071 | 0.35071 | 0.35071 | 0.0 | 1.23 Other | | 0.04162 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584442 ave 584442 max 584442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584442 Ave neighs/atom = 146.111 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.949654693822, Press = 0.569454827716954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13176.742 -13176.742 -13307.603 -13307.603 253.16025 253.16025 66951.881 66951.881 1092.0437 1092.0437 73000 -13181.706 -13181.706 -13311.569 -13311.569 251.22829 251.22829 67107.306 67107.306 -1045.0268 -1045.0268 Loop time of 28.6746 on 1 procs for 1000 steps with 4000 atoms Performance: 3.013 ns/day, 7.965 hours/ns, 34.874 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.188 | 28.188 | 28.188 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073189 | 0.073189 | 0.073189 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35144 | 0.35144 | 0.35144 | 0.0 | 1.23 Other | | 0.06167 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585888 ave 585888 max 585888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585888 Ave neighs/atom = 146.472 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.930276337084, Press = 0.434706561702299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13181.706 -13181.706 -13311.569 -13311.569 251.22829 251.22829 67107.306 67107.306 -1045.0268 -1045.0268 74000 -13179.543 -13179.543 -13311.311 -13311.311 254.91309 254.91309 66958.809 66958.809 795.3634 795.3634 Loop time of 28.2429 on 1 procs for 1000 steps with 4000 atoms Performance: 3.059 ns/day, 7.845 hours/ns, 35.407 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.678 | 27.678 | 27.678 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092831 | 0.092831 | 0.092831 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45094 | 0.45094 | 0.45094 | 0.0 | 1.60 Other | | 0.02136 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583322 ave 583322 max 583322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583322 Ave neighs/atom = 145.831 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.919908743488, Press = 0.218950759441413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13179.543 -13179.543 -13311.311 -13311.311 254.91309 254.91309 66958.809 66958.809 795.3634 795.3634 75000 -13177.311 -13177.311 -13307.643 -13307.643 252.13692 252.13692 67088.25 67088.25 -581.02023 -581.02023 Loop time of 28.1035 on 1 procs for 1000 steps with 4000 atoms Performance: 3.074 ns/day, 7.807 hours/ns, 35.583 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.637 | 27.637 | 27.637 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093622 | 0.093622 | 0.093622 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31161 | 0.31161 | 0.31161 | 0.0 | 1.11 Other | | 0.0615 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585374 ave 585374 max 585374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585374 Ave neighs/atom = 146.344 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.910500697401, Press = 0.721311603352688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13177.311 -13177.311 -13307.643 -13307.643 252.13692 252.13692 67088.25 67088.25 -581.02023 -581.02023 76000 -13179.561 -13179.561 -13309.284 -13309.284 250.959 250.959 67020.191 67020.191 198.02316 198.02316 Loop time of 28.3827 on 1 procs for 1000 steps with 4000 atoms Performance: 3.044 ns/day, 7.884 hours/ns, 35.233 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.877 | 27.877 | 27.877 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052945 | 0.052945 | 0.052945 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41133 | 0.41133 | 0.41133 | 0.0 | 1.45 Other | | 0.04146 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584482 ave 584482 max 584482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584482 Ave neighs/atom = 146.12 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.914601352648, Press = 0.000795246308819165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13179.561 -13179.561 -13309.284 -13309.284 250.959 250.959 67020.191 67020.191 198.02316 198.02316 77000 -13176.427 -13176.427 -13311.277 -13311.277 260.87761 260.87761 67035.256 67035.256 30.603137 30.603137 Loop time of 28.3255 on 1 procs for 1000 steps with 4000 atoms Performance: 3.050 ns/day, 7.868 hours/ns, 35.304 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.817 | 27.817 | 27.817 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13336 | 0.13336 | 0.13336 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29348 | 0.29348 | 0.29348 | 0.0 | 1.04 Other | | 0.08163 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584744 ave 584744 max 584744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584744 Ave neighs/atom = 146.186 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.923537030216, Press = 0.578264134912015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13176.427 -13176.427 -13311.277 -13311.277 260.87761 260.87761 67035.256 67035.256 30.603137 30.603137 78000 -13178.266 -13178.266 -13309.112 -13309.112 253.13046 253.13046 67066.831 67066.831 -309.79781 -309.79781 Loop time of 27.7622 on 1 procs for 1000 steps with 4000 atoms Performance: 3.112 ns/day, 7.712 hours/ns, 36.020 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.316 | 27.316 | 27.316 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073172 | 0.073172 | 0.073172 | 0.0 | 0.26 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.31179 | 0.31179 | 0.31179 | 0.0 | 1.12 Other | | 0.06142 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584440 ave 584440 max 584440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584440 Ave neighs/atom = 146.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.931762875487, Press = 0.184650052606556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13178.266 -13178.266 -13309.112 -13309.112 253.13046 253.13046 67066.831 67066.831 -309.79781 -309.79781 79000 -13177.814 -13177.814 -13309.614 -13309.614 254.97561 254.97561 67009.278 67009.278 399.12745 399.12745 Loop time of 28.435 on 1 procs for 1000 steps with 4000 atoms Performance: 3.039 ns/day, 7.899 hours/ns, 35.168 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.928 | 27.928 | 27.928 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094814 | 0.094814 | 0.094814 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37042 | 0.37042 | 0.37042 | 0.0 | 1.30 Other | | 0.04146 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584078 ave 584078 max 584078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584078 Ave neighs/atom = 146.019 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.957321168026, Press = 0.491793235428632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13177.814 -13177.814 -13309.614 -13309.614 254.97561 254.97561 67009.278 67009.278 399.12745 399.12745 80000 -13177.386 -13177.386 -13307.27 -13307.27 251.26955 251.26955 67075.35 67075.35 -429.38932 -429.38932 Loop time of 29.892 on 1 procs for 1000 steps with 4000 atoms Performance: 2.890 ns/day, 8.303 hours/ns, 33.454 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.386 | 29.386 | 29.386 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093492 | 0.093492 | 0.093492 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37032 | 0.37032 | 0.37032 | 0.0 | 1.24 Other | | 0.0417 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584978 ave 584978 max 584978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584978 Ave neighs/atom = 146.244 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.965850369261, Press = 0.233365572487304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13177.386 -13177.386 -13307.27 -13307.27 251.26955 251.26955 67075.35 67075.35 -429.38932 -429.38932 81000 -13181.633 -13181.633 -13306.734 -13306.734 242.01526 242.01526 66985.046 66985.046 661.36612 661.36612 Loop time of 29.0205 on 1 procs for 1000 steps with 4000 atoms Performance: 2.977 ns/day, 8.061 hours/ns, 34.458 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.485 | 28.485 | 28.485 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093466 | 0.093466 | 0.093466 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4211 | 0.4211 | 0.4211 | 0.0 | 1.45 Other | | 0.02113 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584554 ave 584554 max 584554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584554 Ave neighs/atom = 146.138 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.983856512044, Press = 0.51165816929541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13181.633 -13181.633 -13306.734 -13306.734 242.01526 242.01526 66985.046 66985.046 661.36612 661.36612 82000 -13179.152 -13179.152 -13310.49 -13310.49 254.08206 254.08206 67133.551 67133.551 -1290.4034 -1290.4034 Loop time of 30.3459 on 1 procs for 1000 steps with 4000 atoms Performance: 2.847 ns/day, 8.429 hours/ns, 32.953 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.778 | 29.778 | 29.778 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073447 | 0.073447 | 0.073447 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45272 | 0.45272 | 0.45272 | 0.0 | 1.49 Other | | 0.04162 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585280 ave 585280 max 585280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585280 Ave neighs/atom = 146.32 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 67033.1730161678 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0