# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.050000071525574*${_u_distance} variable latticeconst_converted equal 4.050000071525574*1 lattice fcc ${latticeconst_converted} lattice fcc 4.05000007152557 Lattice spacing in x,y,z = 4.05 4.05 4.05 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.5 40.5 40.5) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000458002 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005 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 66430.1285195946 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.1285195946/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.1285195946/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.1285195946/(1*1*${_u_distance}) variable V0_metal equal 66430.1285195946/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66430.1285195946*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66430.1285195946 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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 66430.129 66430.129 2103.9709 2103.9709 1000 -13172.725 -13172.725 -13312.645 -13312.645 270.68516 270.68516 67127.937 67127.937 -1001.2522 -1001.2522 Loop time of 27.1558 on 1 procs for 1000 steps with 4000 atoms Performance: 3.182 ns/day, 7.543 hours/ns, 36.825 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.557 | 26.557 | 26.557 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16387 | 0.16387 | 0.16387 | 0.0 | 0.60 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.37357 | 0.37357 | 0.37357 | 0.0 | 1.38 Other | | 0.06172 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13172.725 -13172.725 -13312.645 -13312.645 270.68516 270.68516 67127.937 67127.937 -1001.2522 -1001.2522 2000 -13179.912 -13179.912 -13310.772 -13310.772 253.15754 253.15754 66992.313 66992.313 380.25322 380.25322 Loop time of 28.214 on 1 procs for 1000 steps with 4000 atoms Performance: 3.062 ns/day, 7.837 hours/ns, 35.443 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.629 | 27.629 | 27.629 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13446 | 0.13446 | 0.13446 | 0.0 | 0.48 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.40866 | 0.40866 | 0.40866 | 0.0 | 1.45 Other | | 0.04163 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8118 ave 8118 max 8118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558100 ave 558100 max 558100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558100 Ave neighs/atom = 139.525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13179.912 -13179.912 -13310.772 -13310.772 253.15754 253.15754 66992.313 66992.313 380.25322 380.25322 3000 -13180.472 -13180.472 -13309.643 -13309.643 249.89109 249.89109 67029.52 67029.52 59.904891 59.904891 Loop time of 25.461 on 1 procs for 1000 steps with 4000 atoms Performance: 3.393 ns/day, 7.073 hours/ns, 39.276 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.967 | 24.967 | 24.967 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07426 | 0.07426 | 0.07426 | 0.0 | 0.29 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.37789 | 0.37789 | 0.37789 | 0.0 | 1.48 Other | | 0.04193 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8123 ave 8123 max 8123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558212 ave 558212 max 558212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558212 Ave neighs/atom = 139.553 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13180.472 -13180.472 -13309.643 -13309.643 249.89109 249.89109 67029.52 67029.52 59.904891 59.904891 4000 -13176.028 -13176.028 -13309.465 -13309.465 258.14207 258.14207 67057.918 67057.918 -207.25084 -207.25084 Loop time of 27.0094 on 1 procs for 1000 steps with 4000 atoms Performance: 3.199 ns/day, 7.503 hours/ns, 37.024 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.385 | 26.385 | 26.385 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17377 | 0.17377 | 0.17377 | 0.0 | 0.64 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.38847 | 0.38847 | 0.38847 | 0.0 | 1.44 Other | | 0.06173 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8130 ave 8130 max 8130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558172 ave 558172 max 558172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558172 Ave neighs/atom = 139.543 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13176.028 -13176.028 -13309.465 -13309.465 258.14207 258.14207 67057.918 67057.918 -207.25084 -207.25084 5000 -13181.799 -13181.799 -13311.599 -13311.599 251.10758 251.10758 66973.627 66973.627 613.48925 613.48925 Loop time of 27.2465 on 1 procs for 1000 steps with 4000 atoms Performance: 3.171 ns/day, 7.568 hours/ns, 36.702 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.809 | 26.809 | 26.809 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10875 | 0.10875 | 0.10875 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26775 | 0.26775 | 0.26775 | 0.0 | 0.98 Other | | 0.06139 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8138 ave 8138 max 8138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558010 ave 558010 max 558010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558010 Ave neighs/atom = 139.502 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 250.690749076614, Press = 554.454035705164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13181.799 -13181.799 -13311.599 -13311.599 251.10758 251.10758 66973.627 66973.627 613.48925 613.48925 6000 -13176.439 -13176.439 -13306.532 -13306.532 251.67332 251.67332 67146.893 67146.893 -1196.9043 -1196.9043 Loop time of 26.8923 on 1 procs for 1000 steps with 4000 atoms Performance: 3.213 ns/day, 7.470 hours/ns, 37.185 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.412 | 26.412 | 26.412 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093308 | 0.093308 | 0.093308 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34525 | 0.34525 | 0.34525 | 0.0 | 1.28 Other | | 0.04163 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8127 ave 8127 max 8127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558302 ave 558302 max 558302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558302 Ave neighs/atom = 139.576 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.869379788978, Press = -0.493261063534181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13176.439 -13176.439 -13306.532 -13306.532 251.67332 251.67332 67146.893 67146.893 -1196.9043 -1196.9043 7000 -13181.75 -13181.75 -13310.593 -13310.593 249.2557 249.2557 66955.999 66955.999 893.39423 893.39423 Loop time of 25.4393 on 1 procs for 1000 steps with 4000 atoms Performance: 3.396 ns/day, 7.066 hours/ns, 39.309 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.913 | 24.913 | 24.913 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15371 | 0.15371 | 0.15371 | 0.0 | 0.60 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33117 | 0.33117 | 0.33117 | 0.0 | 1.30 Other | | 0.04153 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8075 ave 8075 max 8075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557806 ave 557806 max 557806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557806 Ave neighs/atom = 139.452 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.968291304518, Press = 14.8271344956939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13181.75 -13181.75 -13310.593 -13310.593 249.2557 249.2557 66955.999 66955.999 893.39423 893.39423 8000 -13179.198 -13179.198 -13309.083 -13309.083 251.27066 251.27066 67061.14 67061.14 -296.9891 -296.9891 Loop time of 24.1493 on 1 procs for 1000 steps with 4000 atoms Performance: 3.578 ns/day, 6.708 hours/ns, 41.409 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.722 | 23.722 | 23.722 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074011 | 0.074011 | 0.074011 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27214 | 0.27214 | 0.27214 | 0.0 | 1.13 Other | | 0.08151 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8127 ave 8127 max 8127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558366 ave 558366 max 558366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558366 Ave neighs/atom = 139.591 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.986833216083, Press = 8.19061751012689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13179.198 -13179.198 -13309.083 -13309.083 251.27066 251.27066 67061.14 67061.14 -296.9891 -296.9891 9000 -13177.249 -13177.249 -13307.507 -13307.507 251.99228 251.99228 67007.434 67007.434 518.18497 518.18497 Loop time of 24.3621 on 1 procs for 1000 steps with 4000 atoms Performance: 3.546 ns/day, 6.767 hours/ns, 41.047 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.734 | 23.734 | 23.734 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11466 | 0.11466 | 0.11466 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47185 | 0.47185 | 0.47185 | 0.0 | 1.94 Other | | 0.04166 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8089 ave 8089 max 8089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558060 ave 558060 max 558060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558060 Ave neighs/atom = 139.515 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.619031572971, Press = 3.6338236776354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13177.249 -13177.249 -13307.507 -13307.507 251.99228 251.99228 67007.434 67007.434 518.18497 518.18497 10000 -13182.221 -13182.221 -13311.601 -13311.601 250.29462 250.29462 67055.488 67055.488 -375.78924 -375.78924 Loop time of 26.1263 on 1 procs for 1000 steps with 4000 atoms Performance: 3.307 ns/day, 7.257 hours/ns, 38.276 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.568 | 25.568 | 25.568 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21429 | 0.21429 | 0.21429 | 0.0 | 0.82 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.32223 | 0.32223 | 0.32223 | 0.0 | 1.23 Other | | 0.02172 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8136 ave 8136 max 8136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558182 ave 558182 max 558182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558182 Ave neighs/atom = 139.546 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.548690277631, Press = 6.05613629552665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13182.221 -13182.221 -13311.601 -13311.601 250.29462 250.29462 67055.488 67055.488 -375.78924 -375.78924 11000 -13177.663 -13177.663 -13308.833 -13308.833 253.7563 253.7563 66996.167 66996.167 561.70893 561.70893 Loop time of 29.0973 on 1 procs for 1000 steps with 4000 atoms Performance: 2.969 ns/day, 8.083 hours/ns, 34.367 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.548 | 28.548 | 28.548 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073819 | 0.073819 | 0.073819 | 0.0 | 0.25 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.41349 | 0.41349 | 0.41349 | 0.0 | 1.42 Other | | 0.06173 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8098 ave 8098 max 8098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558086 ave 558086 max 558086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558086 Ave neighs/atom = 139.522 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.609395160048, Press = 0.765224238242499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13177.663 -13177.663 -13308.833 -13308.833 253.7563 253.7563 66996.167 66996.167 561.70893 561.70893 12000 -13180.116 -13180.116 -13311.359 -13311.359 253.89958 253.89958 67075.658 67075.658 -555.57158 -555.57158 Loop time of 29.8291 on 1 procs for 1000 steps with 4000 atoms Performance: 2.896 ns/day, 8.286 hours/ns, 33.524 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.253 | 29.253 | 29.253 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12172 | 0.12172 | 0.12172 | 0.0 | 0.41 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.39258 | 0.39258 | 0.39258 | 0.0 | 1.32 Other | | 0.06178 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8093 ave 8093 max 8093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558240 ave 558240 max 558240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558240 Ave neighs/atom = 139.56 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.799461945084, Press = 7.02419635081567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13180.116 -13180.116 -13311.359 -13311.359 253.89958 253.89958 67075.658 67075.658 -555.57158 -555.57158 13000 -13174.855 -13174.855 -13308.013 -13308.013 257.60319 257.60319 67035.203 67035.203 176.14345 176.14345 Loop time of 27.9273 on 1 procs for 1000 steps with 4000 atoms Performance: 3.094 ns/day, 7.758 hours/ns, 35.807 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.277 | 27.277 | 27.277 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17421 | 0.17421 | 0.17421 | 0.0 | 0.62 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.41244 | 0.41244 | 0.41244 | 0.0 | 1.48 Other | | 0.06334 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8112 ave 8112 max 8112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558022 ave 558022 max 558022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558022 Ave neighs/atom = 139.506 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.950634719964, Press = -0.65370280302097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13174.855 -13174.855 -13308.013 -13308.013 257.60319 257.60319 67035.203 67035.203 176.14345 176.14345 14000 -13180.948 -13180.948 -13309.368 -13309.368 248.43727 248.43727 67003.015 67003.015 330.99803 330.99803 Loop time of 26.3307 on 1 procs for 1000 steps with 4000 atoms Performance: 3.281 ns/day, 7.314 hours/ns, 37.978 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.885 | 25.885 | 25.885 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12371 | 0.12371 | 0.12371 | 0.0 | 0.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28043 | 0.28043 | 0.28043 | 0.0 | 1.07 Other | | 0.04164 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8080 ave 8080 max 8080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558116 ave 558116 max 558116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558116 Ave neighs/atom = 139.529 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.030960513534, Press = 6.25032600379108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13180.948 -13180.948 -13309.368 -13309.368 248.43727 248.43727 67003.015 67003.015 330.99803 330.99803 15000 -13177.849 -13177.849 -13311.148 -13311.148 257.87632 257.87632 67081.078 67081.078 -576.44419 -576.44419 Loop time of 26.8474 on 1 procs for 1000 steps with 4000 atoms Performance: 3.218 ns/day, 7.458 hours/ns, 37.248 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.301 | 26.301 | 26.301 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13383 | 0.13383 | 0.13383 | 0.0 | 0.50 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33055 | 0.33055 | 0.33055 | 0.0 | 1.23 Other | | 0.082 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8128 ave 8128 max 8128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558084 ave 558084 max 558084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558084 Ave neighs/atom = 139.521 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.016343770406, Press = -0.48457913092362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13177.849 -13177.849 -13311.148 -13311.148 257.87632 257.87632 67081.078 67081.078 -576.44419 -576.44419 16000 -13177.38 -13177.38 -13310.224 -13310.224 256.99687 256.99687 67014.266 67014.266 207.71688 207.71688 Loop time of 25.6953 on 1 procs for 1000 steps with 4000 atoms Performance: 3.362 ns/day, 7.138 hours/ns, 38.918 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.151 | 25.151 | 25.151 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13425 | 0.13425 | 0.13425 | 0.0 | 0.52 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38471 | 0.38471 | 0.38471 | 0.0 | 1.50 Other | | 0.02521 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8093 ave 8093 max 8093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558296 ave 558296 max 558296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558296 Ave neighs/atom = 139.574 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.903883279109, Press = 3.67399995491461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13177.38 -13177.38 -13310.224 -13310.224 256.99687 256.99687 67014.266 67014.266 207.71688 207.71688 17000 -13180.211 -13180.211 -13310.588 -13310.588 252.22191 252.22191 67059.823 67059.823 -441.32312 -441.32312 Loop time of 26.2153 on 1 procs for 1000 steps with 4000 atoms Performance: 3.296 ns/day, 7.282 hours/ns, 38.146 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.686 | 25.686 | 25.686 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093974 | 0.093974 | 0.093974 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39332 | 0.39332 | 0.39332 | 0.0 | 1.50 Other | | 0.04203 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8104 ave 8104 max 8104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558088 ave 558088 max 558088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558088 Ave neighs/atom = 139.522 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.927559132651, Press = 1.15698714725808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13180.211 -13180.211 -13310.588 -13310.588 252.22191 252.22191 67059.823 67059.823 -441.32312 -441.32312 18000 -13175.114 -13175.114 -13307.563 -13307.563 256.23139 256.23139 67015.632 67015.632 338.75474 338.75474 Loop time of 25.6628 on 1 procs for 1000 steps with 4000 atoms Performance: 3.367 ns/day, 7.129 hours/ns, 38.967 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.054 | 25.054 | 25.054 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17409 | 0.17409 | 0.17409 | 0.0 | 0.68 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41302 | 0.41302 | 0.41302 | 0.0 | 1.61 Other | | 0.0216 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8117 ave 8117 max 8117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558158 ave 558158 max 558158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558158 Ave neighs/atom = 139.54 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.036186439945, Press = 2.03006427341729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13175.114 -13175.114 -13307.563 -13307.563 256.23139 256.23139 67015.632 67015.632 338.75474 338.75474 19000 -13179.448 -13179.448 -13310.313 -13310.313 253.1685 253.1685 67020.923 67020.923 126.32754 126.32754 Loop time of 24.4745 on 1 procs for 1000 steps with 4000 atoms Performance: 3.530 ns/day, 6.798 hours/ns, 40.859 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.005 | 24.005 | 24.005 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074281 | 0.074281 | 0.074281 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3735 | 0.3735 | 0.3735 | 0.0 | 1.53 Other | | 0.0217 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8103 ave 8103 max 8103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558220 ave 558220 max 558220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558220 Ave neighs/atom = 139.555 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.075338701773, Press = 1.69619041924024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13179.448 -13179.448 -13310.313 -13310.313 253.1685 253.1685 67020.923 67020.923 126.32754 126.32754 20000 -13184.174 -13184.174 -13313.127 -13313.127 249.46743 249.46743 67039.419 67039.419 -295.25624 -295.25624 Loop time of 23.376 on 1 procs for 1000 steps with 4000 atoms Performance: 3.696 ns/day, 6.493 hours/ns, 42.779 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.921 | 22.921 | 22.921 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073256 | 0.073256 | 0.073256 | 0.0 | 0.31 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.36074 | 0.36074 | 0.36074 | 0.0 | 1.54 Other | | 0.02135 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8109 ave 8109 max 8109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558284 ave 558284 max 558284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558284 Ave neighs/atom = 139.571 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.047699904232, Press = 1.12412200616945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13184.174 -13184.174 -13313.127 -13313.127 249.46743 249.46743 67039.419 67039.419 -295.25624 -295.25624 21000 -13177.298 -13177.298 -13307.846 -13307.846 252.55353 252.55353 66964.159 66964.159 936.79101 936.79101 Loop time of 24.3306 on 1 procs for 1000 steps with 4000 atoms Performance: 3.551 ns/day, 6.759 hours/ns, 41.100 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.811 | 23.811 | 23.811 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13365 | 0.13365 | 0.13365 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32394 | 0.32394 | 0.32394 | 0.0 | 1.33 Other | | 0.06159 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8077 ave 8077 max 8077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558152 ave 558152 max 558152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558152 Ave neighs/atom = 139.538 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.98577917097, Press = 1.73359638323431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13177.298 -13177.298 -13307.846 -13307.846 252.55353 252.55353 66964.159 66964.159 936.79101 936.79101 22000 -13183.998 -13183.998 -13310.68 -13310.68 245.07497 245.07497 67103.096 67103.096 -879.59798 -879.59798 Loop time of 23.3864 on 1 procs for 1000 steps with 4000 atoms Performance: 3.694 ns/day, 6.496 hours/ns, 42.760 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.958 | 22.958 | 22.958 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13368 | 0.13368 | 0.13368 | 0.0 | 0.57 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25268 | 0.25268 | 0.25268 | 0.0 | 1.08 Other | | 0.04163 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8117 ave 8117 max 8117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558300 ave 558300 max 558300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558300 Ave neighs/atom = 139.575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.923866654815, Press = 1.70837926092482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13183.998 -13183.998 -13310.68 -13310.68 245.07497 245.07497 67103.096 67103.096 -879.59798 -879.59798 23000 -13179.035 -13179.035 -13307.801 -13307.801 249.1067 249.1067 66961.391 66961.391 1011.0709 1011.0709 Loop time of 23.1934 on 1 procs for 1000 steps with 4000 atoms Performance: 3.725 ns/day, 6.443 hours/ns, 43.116 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.594 | 22.594 | 22.594 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11334 | 0.11334 | 0.11334 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46494 | 0.46494 | 0.46494 | 0.0 | 2.00 Other | | 0.02152 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8047 ave 8047 max 8047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558116 ave 558116 max 558116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558116 Ave neighs/atom = 139.529 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.939117827185, Press = 0.226821252775403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13179.035 -13179.035 -13307.801 -13307.801 249.1067 249.1067 66961.391 66961.391 1011.0709 1011.0709 24000 -13182.679 -13182.679 -13312.053 -13312.053 250.28332 250.28332 67046.86 67046.86 -326.55368 -326.55368 Loop time of 20.6469 on 1 procs for 1000 steps with 4000 atoms Performance: 4.185 ns/day, 5.735 hours/ns, 48.433 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.219 | 20.219 | 20.219 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07329 | 0.07329 | 0.07329 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33288 | 0.33288 | 0.33288 | 0.0 | 1.61 Other | | 0.02166 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8063 ave 8063 max 8063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558202 ave 558202 max 558202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558202 Ave neighs/atom = 139.55 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.864763256585, Press = 1.89646905115796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13182.679 -13182.679 -13312.053 -13312.053 250.28332 250.28332 67046.86 67046.86 -326.55368 -326.55368 25000 -13177.921 -13177.921 -13309.477 -13309.477 254.50346 254.50346 67023.724 67023.724 106.4635 106.4635 Loop time of 20.121 on 1 procs for 1000 steps with 4000 atoms Performance: 4.294 ns/day, 5.589 hours/ns, 49.699 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.685 | 19.685 | 19.685 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073403 | 0.073403 | 0.073403 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3413 | 0.3413 | 0.3413 | 0.0 | 1.70 Other | | 0.02165 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8114 ave 8114 max 8114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558134 ave 558134 max 558134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558134 Ave neighs/atom = 139.534 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.825693044665, Press = 0.649272633744551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13177.921 -13177.921 -13309.477 -13309.477 254.50346 254.50346 67023.724 67023.724 106.4635 106.4635 26000 -13182.147 -13182.147 -13311.032 -13311.032 249.3382 249.3382 67013.575 67013.575 113.50071 113.50071 Loop time of 19.8657 on 1 procs for 1000 steps with 4000 atoms Performance: 4.349 ns/day, 5.518 hours/ns, 50.338 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.48 | 19.48 | 19.48 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073116 | 0.073116 | 0.073116 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2712 | 0.2712 | 0.2712 | 0.0 | 1.37 Other | | 0.04145 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8084 ave 8084 max 8084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558256 ave 558256 max 558256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558256 Ave neighs/atom = 139.564 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.76485474531, Press = 1.41857487931155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13182.147 -13182.147 -13311.032 -13311.032 249.3382 249.3382 67013.575 67013.575 113.50071 113.50071 27000 -13181.041 -13181.041 -13310.679 -13310.679 250.79464 250.79464 67040.588 67040.588 -121.09553 -121.09553 Loop time of 19.5326 on 1 procs for 1000 steps with 4000 atoms Performance: 4.423 ns/day, 5.426 hours/ns, 51.196 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.134 | 19.134 | 19.134 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083509 | 0.083509 | 0.083509 | 0.0 | 0.43 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.29351 | 0.29351 | 0.29351 | 0.0 | 1.50 Other | | 0.02181 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8110 ave 8110 max 8110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558132 ave 558132 max 558132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558132 Ave neighs/atom = 139.533 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.777333294941, Press = 0.889167170288196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13181.041 -13181.041 -13310.679 -13310.679 250.79464 250.79464 67040.588 67040.588 -121.09553 -121.09553 28000 -13176.321 -13176.321 -13308.362 -13308.362 255.44379 255.44379 67050.933 67050.933 -88.12879 -88.12879 Loop time of 17.8168 on 1 procs for 1000 steps with 4000 atoms Performance: 4.849 ns/day, 4.949 hours/ns, 56.127 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.357 | 17.357 | 17.357 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079197 | 0.079197 | 0.079197 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31812 | 0.31812 | 0.31812 | 0.0 | 1.79 Other | | 0.06226 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8067 ave 8067 max 8067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558084 ave 558084 max 558084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558084 Ave neighs/atom = 139.521 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.812964294686, Press = 0.900763502927621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13176.321 -13176.321 -13308.362 -13308.362 255.44379 255.44379 67050.933 67050.933 -88.12879 -88.12879 29000 -13180.278 -13180.278 -13310.657 -13310.657 252.22671 252.22671 67052.557 67052.557 -221.19642 -221.19642 Loop time of 16.8174 on 1 procs for 1000 steps with 4000 atoms Performance: 5.138 ns/day, 4.671 hours/ns, 59.462 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.485 | 16.485 | 16.485 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074959 | 0.074959 | 0.074959 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21519 | 0.21519 | 0.21519 | 0.0 | 1.28 Other | | 0.0426 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8089 ave 8089 max 8089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558162 ave 558162 max 558162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558162 Ave neighs/atom = 139.541 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.809370779681, Press = 0.638442381695221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13180.278 -13180.278 -13310.657 -13310.657 252.22671 252.22671 67052.557 67052.557 -221.19642 -221.19642 30000 -13181.946 -13181.946 -13311.777 -13311.777 251.16849 251.16849 66966.981 66966.981 594.81238 594.81238 Loop time of 16.07 on 1 procs for 1000 steps with 4000 atoms Performance: 5.376 ns/day, 4.464 hours/ns, 62.228 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.761 | 15.761 | 15.761 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054325 | 0.054325 | 0.054325 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23347 | 0.23347 | 0.23347 | 0.0 | 1.45 Other | | 0.02158 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8101 ave 8101 max 8101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558160 ave 558160 max 558160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558160 Ave neighs/atom = 139.54 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.843005363854, Press = 0.984676622837723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13181.946 -13181.946 -13311.777 -13311.777 251.16849 251.16849 66966.981 66966.981 594.81238 594.81238 31000 -13176.483 -13176.483 -13308.345 -13308.345 255.09617 255.09617 67145.616 67145.616 -1276.4556 -1276.4556 Loop time of 15.2628 on 1 procs for 1000 steps with 4000 atoms Performance: 5.661 ns/day, 4.240 hours/ns, 65.519 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.934 | 14.934 | 14.934 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073617 | 0.073617 | 0.073617 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23328 | 0.23328 | 0.23328 | 0.0 | 1.53 Other | | 0.02142 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8081 ave 8081 max 8081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558260 ave 558260 max 558260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558260 Ave neighs/atom = 139.565 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.85340064907, Press = 1.08133648982876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13176.483 -13176.483 -13308.345 -13308.345 255.09617 255.09617 67145.616 67145.616 -1276.4556 -1276.4556 32000 -13182.998 -13182.998 -13310.791 -13310.791 247.2249 247.2249 66928.941 66928.941 1225.1333 1225.1333 Loop time of 16.7536 on 1 procs for 1000 steps with 4000 atoms Performance: 5.157 ns/day, 4.654 hours/ns, 59.689 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.435 | 16.435 | 16.435 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053658 | 0.053658 | 0.053658 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2228 | 0.2228 | 0.2228 | 0.0 | 1.33 Other | | 0.04256 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8090 ave 8090 max 8090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557846 ave 557846 max 557846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557846 Ave neighs/atom = 139.462 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.841992992258, Press = 0.211614298352656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13182.998 -13182.998 -13310.791 -13310.791 247.2249 247.2249 66928.941 66928.941 1225.1333 1225.1333 33000 -13178.457 -13178.457 -13310.333 -13310.333 255.12367 255.12367 67055.514 67055.514 -289.00449 -289.00449 Loop time of 14.118 on 1 procs for 1000 steps with 4000 atoms Performance: 6.120 ns/day, 3.922 hours/ns, 70.832 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.847 | 13.847 | 13.847 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054394 | 0.054394 | 0.054394 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.17527 | 0.17527 | 0.17527 | 0.0 | 1.24 Other | | 0.04136 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8091 ave 8091 max 8091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558314 ave 558314 max 558314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558314 Ave neighs/atom = 139.578 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.830161334621, Press = 1.27156657730429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13178.457 -13178.457 -13310.333 -13310.333 255.12367 255.12367 67055.514 67055.514 -289.00449 -289.00449 34000 -13178.643 -13178.643 -13309.165 -13309.165 252.50444 252.50444 67022.911 67022.911 66.598166 66.598166 Loop time of 17.151 on 1 procs for 1000 steps with 4000 atoms Performance: 5.038 ns/day, 4.764 hours/ns, 58.306 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.783 | 16.783 | 16.783 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07402 | 0.07402 | 0.07402 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25283 | 0.25283 | 0.25283 | 0.0 | 1.47 Other | | 0.0414 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8102 ave 8102 max 8102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558128 ave 558128 max 558128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558128 Ave neighs/atom = 139.532 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.778665476881, Press = 0.407843915909832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13178.643 -13178.643 -13309.165 -13309.165 252.50444 252.50444 67022.911 67022.911 66.598166 66.598166 35000 -13181.855 -13181.855 -13311.039 -13311.039 249.91648 249.91648 67015.681 67015.681 99.318594 99.318594 Loop time of 13.9726 on 1 procs for 1000 steps with 4000 atoms Performance: 6.184 ns/day, 3.881 hours/ns, 71.569 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.687 | 13.687 | 13.687 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073016 | 0.073016 | 0.073016 | 0.0 | 0.52 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.19094 | 0.19094 | 0.19094 | 0.0 | 1.37 Other | | 0.02138 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8103 ave 8103 max 8103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558160 ave 558160 max 558160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558160 Ave neighs/atom = 139.54 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.78761007636, Press = 1.03985559004696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13181.855 -13181.855 -13311.039 -13311.039 249.91648 249.91648 67015.681 67015.681 99.318594 99.318594 36000 -13176.096 -13176.096 -13305.658 -13305.658 250.64632 250.64632 67122.918 67122.918 -900.99938 -900.99938 Loop time of 13.4878 on 1 procs for 1000 steps with 4000 atoms Performance: 6.406 ns/day, 3.747 hours/ns, 74.141 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.24 | 13.24 | 13.24 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053814 | 0.053814 | 0.053814 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.17214 | 0.17214 | 0.17214 | 0.0 | 1.28 Other | | 0.02163 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8102 ave 8102 max 8102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558220 ave 558220 max 558220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558220 Ave neighs/atom = 139.555 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.774184598334, Press = -0.779607288282228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13176.096 -13176.096 -13305.658 -13305.658 250.64632 250.64632 67122.918 67122.918 -900.99938 -900.99938 37000 -13179.587 -13179.587 -13309.691 -13309.691 251.69366 251.69366 66914.72 66914.72 1444.9827 1444.9827 Loop time of 15.5363 on 1 procs for 1000 steps with 4000 atoms Performance: 5.561 ns/day, 4.316 hours/ns, 64.365 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.175 | 15.175 | 15.175 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054416 | 0.054416 | 0.054416 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28471 | 0.28471 | 0.28471 | 0.0 | 1.83 Other | | 0.02184 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8097 ave 8097 max 8097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557958 ave 557958 max 557958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557958 Ave neighs/atom = 139.489 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.765764819673, Press = 1.47044488457078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13179.587 -13179.587 -13309.691 -13309.691 251.69366 251.69366 66914.72 66914.72 1444.9827 1444.9827 38000 -13178.099 -13178.099 -13309.767 -13309.767 254.72037 254.72037 67102.148 67102.148 -846.63357 -846.63357 Loop time of 19.0137 on 1 procs for 1000 steps with 4000 atoms Performance: 4.544 ns/day, 5.282 hours/ns, 52.594 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.665 | 18.665 | 18.665 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093964 | 0.093964 | 0.093964 | 0.0 | 0.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2333 | 0.2333 | 0.2333 | 0.0 | 1.23 Other | | 0.02175 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8122 ave 8122 max 8122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558396 ave 558396 max 558396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558396 Ave neighs/atom = 139.599 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.77595467499, Press = 0.537380286331228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13178.099 -13178.099 -13309.767 -13309.767 254.72037 254.72037 67102.148 67102.148 -846.63357 -846.63357 39000 -13179.869 -13179.869 -13310.117 -13310.117 251.97408 251.97408 66984.486 66984.486 627.78023 627.78023 Loop time of 18.8519 on 1 procs for 1000 steps with 4000 atoms Performance: 4.583 ns/day, 5.237 hours/ns, 53.045 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.383 | 18.383 | 18.383 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093783 | 0.093783 | 0.093783 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35326 | 0.35326 | 0.35326 | 0.0 | 1.87 Other | | 0.02169 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558038 ave 558038 max 558038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558038 Ave neighs/atom = 139.51 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.761550982945, Press = 0.583050713921568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13179.869 -13179.869 -13310.117 -13310.117 251.97408 251.97408 66984.486 66984.486 627.78023 627.78023 40000 -13178.496 -13178.496 -13308.004 -13308.004 250.54271 250.54271 67069.635 67069.635 -391.73826 -391.73826 Loop time of 17.6246 on 1 procs for 1000 steps with 4000 atoms Performance: 4.902 ns/day, 4.896 hours/ns, 56.739 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.342 | 17.342 | 17.342 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069137 | 0.069137 | 0.069137 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19206 | 0.19206 | 0.19206 | 0.0 | 1.09 Other | | 0.02159 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8099 ave 8099 max 8099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558150 ave 558150 max 558150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558150 Ave neighs/atom = 139.537 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.793427814141, Press = 0.798853477098892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13178.496 -13178.496 -13308.004 -13308.004 250.54271 250.54271 67069.635 67069.635 -391.73826 -391.73826 41000 -13181.362 -13181.362 -13310.138 -13310.138 249.12694 249.12694 67009.015 67009.015 233.48571 233.48571 Loop time of 18.5182 on 1 procs for 1000 steps with 4000 atoms Performance: 4.666 ns/day, 5.144 hours/ns, 54.001 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.21 | 18.21 | 18.21 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073244 | 0.073244 | 0.073244 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21359 | 0.21359 | 0.21359 | 0.0 | 1.15 Other | | 0.02166 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8087 ave 8087 max 8087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558018 ave 558018 max 558018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558018 Ave neighs/atom = 139.505 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.787834552311, Press = -0.0317659937015612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13181.362 -13181.362 -13310.138 -13310.138 249.12694 249.12694 67009.015 67009.015 233.48571 233.48571 42000 -13176.856 -13176.856 -13310.84 -13310.84 259.20047 259.20047 67040.752 67040.752 -28.470014 -28.470014 Loop time of 15.5091 on 1 procs for 1000 steps with 4000 atoms Performance: 5.571 ns/day, 4.308 hours/ns, 64.478 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.181 | 15.181 | 15.181 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093842 | 0.093842 | 0.093842 | 0.0 | 0.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21234 | 0.21234 | 0.21234 | 0.0 | 1.37 Other | | 0.02164 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8111 ave 8111 max 8111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558192 ave 558192 max 558192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558192 Ave neighs/atom = 139.548 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.821124565152, Press = 1.63848027150318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13176.856 -13176.856 -13310.84 -13310.84 259.20047 259.20047 67040.752 67040.752 -28.470014 -28.470014 43000 -13182.337 -13182.337 -13311.614 -13311.614 250.09612 250.09612 67045.947 67045.947 -264.30156 -264.30156 Loop time of 18.5694 on 1 procs for 1000 steps with 4000 atoms Performance: 4.653 ns/day, 5.158 hours/ns, 53.852 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.242 | 18.242 | 18.242 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053372 | 0.053372 | 0.053372 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25266 | 0.25266 | 0.25266 | 0.0 | 1.36 Other | | 0.02157 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558124 ave 558124 max 558124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558124 Ave neighs/atom = 139.531 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.820301275847, Press = -0.153717372269555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13182.337 -13182.337 -13311.614 -13311.614 250.09612 250.09612 67045.947 67045.947 -264.30156 -264.30156 44000 -13176.937 -13176.937 -13308.488 -13308.488 254.49385 254.49385 66995.345 66995.345 486.33975 486.33975 Loop time of 17.4731 on 1 procs for 1000 steps with 4000 atoms Performance: 4.945 ns/day, 4.854 hours/ns, 57.231 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.105 | 17.105 | 17.105 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053365 | 0.053365 | 0.053365 | 0.0 | 0.31 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.29287 | 0.29287 | 0.29287 | 0.0 | 1.68 Other | | 0.02158 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8088 ave 8088 max 8088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557972 ave 557972 max 557972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557972 Ave neighs/atom = 139.493 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.813026653076, Press = 1.08702873875771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13176.937 -13176.937 -13308.488 -13308.488 254.49385 254.49385 66995.345 66995.345 486.33975 486.33975 45000 -13180.515 -13180.515 -13310.018 -13310.018 250.53223 250.53223 67071.919 67071.919 -515.05633 -515.05633 Loop time of 16.5029 on 1 procs for 1000 steps with 4000 atoms Performance: 5.235 ns/day, 4.584 hours/ns, 60.595 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.147 | 16.147 | 16.147 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073008 | 0.073008 | 0.073008 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26203 | 0.26203 | 0.26203 | 0.0 | 1.59 Other | | 0.02132 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8101 ave 8101 max 8101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558144 ave 558144 max 558144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558144 Ave neighs/atom = 139.536 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.815141704669, Press = 0.291844192305704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13180.515 -13180.515 -13310.018 -13310.018 250.53223 250.53223 67071.919 67071.919 -515.05633 -515.05633 46000 -13178.179 -13178.179 -13310.528 -13310.528 256.03821 256.03821 67013.575 67013.575 244.91908 244.91908 Loop time of 17.9299 on 1 procs for 1000 steps with 4000 atoms Performance: 4.819 ns/day, 4.981 hours/ns, 55.773 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.605 | 17.605 | 17.605 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092847 | 0.092847 | 0.092847 | 0.0 | 0.52 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21083 | 0.21083 | 0.21083 | 0.0 | 1.18 Other | | 0.02155 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8083 ave 8083 max 8083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558080 ave 558080 max 558080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558080 Ave neighs/atom = 139.52 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.81239596895, Press = 0.566406057201164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13178.179 -13178.179 -13310.528 -13310.528 256.03821 256.03821 67013.575 67013.575 244.91908 244.91908 47000 -13181.619 -13181.619 -13311.391 -13311.391 251.05342 251.05342 67079.074 67079.074 -608.12873 -608.12873 Loop time of 16.3752 on 1 procs for 1000 steps with 4000 atoms Performance: 5.276 ns/day, 4.549 hours/ns, 61.068 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.088 | 16.088 | 16.088 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073054 | 0.073054 | 0.073054 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.19263 | 0.19263 | 0.19263 | 0.0 | 1.18 Other | | 0.02141 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8095 ave 8095 max 8095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558212 ave 558212 max 558212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558212 Ave neighs/atom = 139.553 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.829295843414, Press = 0.50462386662262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13181.619 -13181.619 -13311.391 -13311.391 251.05342 251.05342 67079.074 67079.074 -608.12873 -608.12873 48000 -13177.533 -13177.533 -13308.967 -13308.967 254.26743 254.26743 66983.621 66983.621 717.20338 717.20338 Loop time of 15.3233 on 1 procs for 1000 steps with 4000 atoms Performance: 5.638 ns/day, 4.256 hours/ns, 65.260 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.036 | 15.036 | 15.036 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053128 | 0.053128 | 0.053128 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21227 | 0.21227 | 0.21227 | 0.0 | 1.39 Other | | 0.02145 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8111 ave 8111 max 8111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558084 ave 558084 max 558084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558084 Ave neighs/atom = 139.521 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.861182542747, Press = 0.150387049402277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13177.533 -13177.533 -13308.967 -13308.967 254.26743 254.26743 66983.621 66983.621 717.20338 717.20338 49000 -13180.662 -13180.662 -13310.181 -13310.181 250.56294 250.56294 67092.07 67092.07 -718.73006 -718.73006 Loop time of 15.7109 on 1 procs for 1000 steps with 4000 atoms Performance: 5.499 ns/day, 4.364 hours/ns, 63.650 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.384 | 15.384 | 15.384 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073587 | 0.073587 | 0.073587 | 0.0 | 0.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23227 | 0.23227 | 0.23227 | 0.0 | 1.48 Other | | 0.02151 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8093 ave 8093 max 8093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558160 ave 558160 max 558160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558160 Ave neighs/atom = 139.54 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.891859573567, Press = 1.01241380501863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13180.662 -13180.662 -13310.181 -13310.181 250.56294 250.56294 67092.07 67092.07 -718.73006 -718.73006 50000 -13180.083 -13180.083 -13311.051 -13311.051 253.36602 253.36602 66969.466 66969.466 712.68944 712.68944 Loop time of 16.7955 on 1 procs for 1000 steps with 4000 atoms Performance: 5.144 ns/day, 4.665 hours/ns, 59.540 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.456 | 16.456 | 16.456 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11331 | 0.11331 | 0.11331 | 0.0 | 0.67 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20456 | 0.20456 | 0.20456 | 0.0 | 1.22 Other | | 0.02147 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8101 ave 8101 max 8101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558052 ave 558052 max 558052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558052 Ave neighs/atom = 139.513 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.907481213779, Press = -0.693960800540968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13180.083 -13180.083 -13311.051 -13311.051 253.36602 253.36602 66969.466 66969.466 712.68944 712.68944 51000 -13179.053 -13179.053 -13311.454 -13311.454 256.1386 256.1386 67047.536 67047.536 -232.81583 -232.81583 Loop time of 16.8386 on 1 procs for 1000 steps with 4000 atoms Performance: 5.131 ns/day, 4.677 hours/ns, 59.387 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.493 | 16.493 | 16.493 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092792 | 0.092792 | 0.092792 | 0.0 | 0.55 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.2117 | 0.2117 | 0.2117 | 0.0 | 1.26 Other | | 0.04135 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8108 ave 8108 max 8108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558404 ave 558404 max 558404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558404 Ave neighs/atom = 139.601 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.873754391674, Press = 0.97461446938449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13179.053 -13179.053 -13311.454 -13311.454 256.1386 256.1386 67047.536 67047.536 -232.81583 -232.81583 52000 -13179.434 -13179.434 -13311.7 -13311.7 255.87735 255.87735 67036.478 67036.478 -93.975882 -93.975882 Loop time of 20.6125 on 1 procs for 1000 steps with 4000 atoms Performance: 4.192 ns/day, 5.726 hours/ns, 48.514 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.225 | 20.225 | 20.225 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053229 | 0.053229 | 0.053229 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29303 | 0.29303 | 0.29303 | 0.0 | 1.42 Other | | 0.04146 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558008 ave 558008 max 558008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558008 Ave neighs/atom = 139.502 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.885814266558, Press = 0.203103872271977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13179.434 -13179.434 -13311.7 -13311.7 255.87735 255.87735 67036.478 67036.478 -93.975882 -93.975882 53000 -13179.639 -13179.639 -13310.311 -13310.311 252.79264 252.79264 67051.353 67051.353 -217.42065 -217.42065 Loop time of 18.0184 on 1 procs for 1000 steps with 4000 atoms Performance: 4.795 ns/day, 5.005 hours/ns, 55.499 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.632 | 17.632 | 17.632 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056478 | 0.056478 | 0.056478 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30815 | 0.30815 | 0.30815 | 0.0 | 1.71 Other | | 0.02123 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8103 ave 8103 max 8103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558022 ave 558022 max 558022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558022 Ave neighs/atom = 139.506 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.913226564098, Press = 0.742582225305565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13179.639 -13179.639 -13310.311 -13310.311 252.79264 252.79264 67051.353 67051.353 -217.42065 -217.42065 54000 -13173.159 -13173.159 -13306.395 -13306.395 257.75365 257.75365 67027.447 67027.447 354.87002 354.87002 Loop time of 17.5669 on 1 procs for 1000 steps with 4000 atoms Performance: 4.918 ns/day, 4.880 hours/ns, 56.925 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.221 | 17.221 | 17.221 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05324 | 0.05324 | 0.05324 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27137 | 0.27137 | 0.27137 | 0.0 | 1.54 Other | | 0.0214 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8108 ave 8108 max 8108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558244 ave 558244 max 558244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558244 Ave neighs/atom = 139.561 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.948124240642, Press = -0.156423237890493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13173.159 -13173.159 -13306.395 -13306.395 257.75365 257.75365 67027.447 67027.447 354.87002 354.87002 55000 -13178.584 -13178.584 -13308.894 -13308.894 252.09341 252.09341 67043.313 67043.313 -53.917316 -53.917316 Loop time of 16.4097 on 1 procs for 1000 steps with 4000 atoms Performance: 5.265 ns/day, 4.558 hours/ns, 60.939 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.102 | 16.102 | 16.102 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053163 | 0.053163 | 0.053163 | 0.0 | 0.32 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.21312 | 0.21312 | 0.21312 | 0.0 | 1.30 Other | | 0.04149 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8103 ave 8103 max 8103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558308 ave 558308 max 558308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558308 Ave neighs/atom = 139.577 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.969085099757, Press = 1.4651839145947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13178.584 -13178.584 -13308.894 -13308.894 252.09341 252.09341 67043.313 67043.313 -53.917316 -53.917316 56000 -13185.135 -13185.135 -13312.922 -13312.922 247.21188 247.21188 67036.296 67036.296 -235.36473 -235.36473 Loop time of 17.4964 on 1 procs for 1000 steps with 4000 atoms Performance: 4.938 ns/day, 4.860 hours/ns, 57.155 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.13 | 17.13 | 17.13 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072753 | 0.072753 | 0.072753 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27274 | 0.27274 | 0.27274 | 0.0 | 1.56 Other | | 0.02133 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8097 ave 8097 max 8097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558132 ave 558132 max 558132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558132 Ave neighs/atom = 139.533 Neighbor list builds = 0 Dangerous builds = 0 if "${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 67034.0290902862 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0