# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.226186460256581*${_u_distance} variable latticeconst_converted equal 4.226186460256581*1 lattice fcc ${latticeconst_converted} lattice fcc 4.22618646025658 Lattice spacing in x,y,z = 4.22619 4.22619 4.22619 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.2619 42.2619 42.2619) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000464916 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958HighCutoff_Ne__MO_966254629593_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ne mass 1 ${mass_converted} mass 1 20.1797 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 75482.4456404676 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 75482.4456404676/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 75482.4456404676/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 75482.4456404676/(1*1*${_u_distance}) variable V0_metal equal 75482.4456404676/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 75482.4456404676*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 75482.4456404676 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 18 ghost atom cutoff = 18 binsize = 9, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 25.226082 25.226082 -105.63002 -105.63002 253.15 253.15 75482.446 75482.446 1851.6844 1851.6844 1000 101.49397 101.49397 -29.610142 -29.610142 253.6298 253.6298 111384.53 111384.53 3693.6748 3693.6748 Loop time of 269.404 on 1 procs for 1000 steps with 4000 atoms Performance: 0.321 ns/day, 74.834 hours/ns, 3.712 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.81 | 262.81 | 262.81 | 0.0 | 97.55 Neigh | 5.4827 | 5.4827 | 5.4827 | 0.0 | 2.04 Comm | 0.40648 | 0.40648 | 0.40648 | 0.0 | 0.15 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.6028 | 0.6028 | 0.6028 | 0.0 | 0.22 Other | | 0.1064 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17387 ave 17387 max 17387 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: 3.5089e+06 ave 3.5089e+06 max 3.5089e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3508900 Ave neighs/atom = 877.225 Neighbor list builds = 18 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 101.49397 101.49397 -29.610142 -29.610142 253.6298 253.6298 111384.53 111384.53 3693.6748 3693.6748 2000 105.98277 105.98277 -25.732978 -25.732978 254.81306 254.81306 151382.2 151382.2 1888.4906 1888.4906 Loop time of 185.859 on 1 procs for 1000 steps with 4000 atoms Performance: 0.465 ns/day, 51.628 hours/ns, 5.380 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.64 | 180.64 | 180.64 | 0.0 | 97.19 Neigh | 4.49 | 4.49 | 4.49 | 0.0 | 2.42 Comm | 0.28304 | 0.28304 | 0.28304 | 0.0 | 0.15 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.40524 | 0.40524 | 0.40524 | 0.0 | 0.22 Other | | 0.04455 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14978 ave 14978 max 14978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60719e+06 ave 2.60719e+06 max 2.60719e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2607188 Ave neighs/atom = 651.797 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 105.98277 105.98277 -25.732978 -25.732978 254.81306 254.81306 151382.2 151382.2 1888.4906 1888.4906 3000 108.96431 108.96431 -21.925247 -21.925247 253.21472 253.21472 193805.33 193805.33 1164.3217 1164.3217 Loop time of 138.498 on 1 procs for 1000 steps with 4000 atoms Performance: 0.624 ns/day, 38.472 hours/ns, 7.220 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.76 | 134.76 | 134.76 | 0.0 | 97.30 Neigh | 3.0805 | 3.0805 | 3.0805 | 0.0 | 2.22 Comm | 0.17069 | 0.17069 | 0.17069 | 0.0 | 0.12 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.43897 | 0.43897 | 0.43897 | 0.0 | 0.32 Other | | 0.04309 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13260 ave 13260 max 13260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.03784e+06 ave 2.03784e+06 max 2.03784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2037838 Ave neighs/atom = 509.459 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 108.96431 108.96431 -21.925247 -21.925247 253.21472 253.21472 193805.33 193805.33 1164.3217 1164.3217 4000 111.55025 111.55025 -18.437562 -18.437562 251.47023 251.47023 241414.8 241414.8 808.38442 808.38442 Loop time of 111.299 on 1 procs for 1000 steps with 4000 atoms Performance: 0.776 ns/day, 30.916 hours/ns, 8.985 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.98 | 107.98 | 107.98 | 0.0 | 97.02 Neigh | 2.6689 | 2.6689 | 2.6689 | 0.0 | 2.40 Comm | 0.22187 | 0.22187 | 0.22187 | 0.0 | 0.20 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.35703 | 0.35703 | 0.35703 | 0.0 | 0.32 Other | | 0.07235 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11841 ave 11841 max 11841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.62223e+06 ave 1.62223e+06 max 1.62223e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1622232 Ave neighs/atom = 405.558 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 111.55025 111.55025 -18.437562 -18.437562 251.47023 251.47023 241414.8 241414.8 808.38442 808.38442 5000 115.47794 115.47794 -14.629831 -14.629831 251.7023 251.7023 296221.94 296221.94 630.03119 630.03119 Loop time of 88.3612 on 1 procs for 1000 steps with 4000 atoms Performance: 0.978 ns/day, 24.545 hours/ns, 11.317 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.638 | 85.638 | 85.638 | 0.0 | 96.92 Neigh | 2.0915 | 2.0915 | 2.0915 | 0.0 | 2.37 Comm | 0.17439 | 0.17439 | 0.17439 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39564 | 0.39564 | 0.39564 | 0.0 | 0.45 Other | | 0.06163 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10802 ave 10802 max 10802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32289e+06 ave 1.32289e+06 max 1.32289e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1322894 Ave neighs/atom = 330.724 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.020066904593, Press = 623.050110883376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 115.47794 115.47794 -14.629831 -14.629831 251.7023 251.7023 296221.94 296221.94 630.03119 630.03119 6000 118.87342 118.87342 -12.073422 -12.073422 253.32554 253.32554 360058.55 360058.55 487.99068 487.99068 Loop time of 73.3861 on 1 procs for 1000 steps with 4000 atoms Performance: 1.177 ns/day, 20.385 hours/ns, 13.627 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.954 | 70.954 | 70.954 | 0.0 | 96.69 Neigh | 1.6794 | 1.6794 | 1.6794 | 0.0 | 2.29 Comm | 0.18859 | 0.18859 | 0.18859 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.5027 | 0.5027 | 0.5027 | 0.0 | 0.69 Other | | 0.06124 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9930 ave 9930 max 9930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.0955e+06 ave 1.0955e+06 max 1.0955e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1095498 Ave neighs/atom = 273.875 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.089025510803, Press = 553.591571685258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 118.87342 118.87342 -12.073422 -12.073422 253.32554 253.32554 360058.55 360058.55 487.99068 487.99068 7000 120.75554 120.75554 -10.760588 -10.760588 254.42687 254.42687 434481.32 434481.32 375.51039 375.51039 Loop time of 59.3896 on 1 procs for 1000 steps with 4000 atoms Performance: 1.455 ns/day, 16.497 hours/ns, 16.838 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.279 | 57.279 | 57.279 | 0.0 | 96.45 Neigh | 1.4049 | 1.4049 | 1.4049 | 0.0 | 2.37 Comm | 0.21339 | 0.21339 | 0.21339 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47171 | 0.47171 | 0.47171 | 0.0 | 0.79 Other | | 0.02061 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8910 ave 8910 max 8910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901336 ave 901336 max 901336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901336 Ave neighs/atom = 225.334 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.193206191725, Press = 493.727248517845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 120.75554 120.75554 -10.760588 -10.760588 254.42687 254.42687 434481.32 434481.32 375.51039 375.51039 8000 121.99493 121.99493 -8.8678204 -8.8678204 253.16287 253.16287 521535.74 521535.74 306.08272 306.08272 Loop time of 49.0985 on 1 procs for 1000 steps with 4000 atoms Performance: 1.760 ns/day, 13.638 hours/ns, 20.367 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.031 | 47.031 | 47.031 | 0.0 | 95.79 Neigh | 1.3272 | 1.3272 | 1.3272 | 0.0 | 2.70 Comm | 0.16858 | 0.16858 | 0.16858 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4912 | 0.4912 | 0.4912 | 0.0 | 1.00 Other | | 0.08013 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 750246 ave 750246 max 750246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 750246 Ave neighs/atom = 187.561 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.15216503623, Press = 444.937279174902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 121.99493 121.99493 -8.8678204 -8.8678204 253.16287 253.16287 521535.74 521535.74 306.08272 306.08272 9000 124.15144 124.15144 -7.632 -7.632 254.94401 254.94401 623747.45 623747.45 245.27749 245.27749 Loop time of 42.1728 on 1 procs for 1000 steps with 4000 atoms Performance: 2.049 ns/day, 11.715 hours/ns, 23.712 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.614 | 40.614 | 40.614 | 0.0 | 96.30 Neigh | 1.0147 | 1.0147 | 1.0147 | 0.0 | 2.41 Comm | 0.12745 | 0.12745 | 0.12745 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35458 | 0.35458 | 0.35458 | 0.0 | 0.84 Other | | 0.06163 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630450 ave 630450 max 630450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630450 Ave neighs/atom = 157.613 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.256634724159, Press = 404.268793900045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 124.15144 124.15144 -7.632 -7.632 254.94401 254.94401 623747.45 623747.45 245.27749 245.27749 10000 125.92085 125.92085 -5.7119814 -5.7119814 254.65263 254.65263 742782.93 742782.93 210.20135 210.20135 Loop time of 34.4516 on 1 procs for 1000 steps with 4000 atoms Performance: 2.508 ns/day, 9.570 hours/ns, 29.026 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.726 | 32.726 | 32.726 | 0.0 | 94.99 Neigh | 1.0753 | 1.0753 | 1.0753 | 0.0 | 3.12 Comm | 0.12092 | 0.12092 | 0.12092 | 0.0 | 0.35 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.49056 | 0.49056 | 0.49056 | 0.0 | 1.42 Other | | 0.03881 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6927 ave 6927 max 6927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527040 ave 527040 max 527040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527040 Ave neighs/atom = 131.76 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.297184827832, Press = 369.274547228098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 125.92085 125.92085 -5.7119814 -5.7119814 254.65263 254.65263 742782.93 742782.93 210.20135 210.20135 11000 127.964 127.964 -5.1972932 -5.1972932 257.60955 257.60955 883120.44 883120.44 171.60154 171.60154 Loop time of 29.8454 on 1 procs for 1000 steps with 4000 atoms Performance: 2.895 ns/day, 8.290 hours/ns, 33.506 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.335 | 28.335 | 28.335 | 0.0 | 94.94 Neigh | 1.0078 | 1.0078 | 1.0078 | 0.0 | 3.38 Comm | 0.081256 | 0.081256 | 0.081256 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38251 | 0.38251 | 0.38251 | 0.0 | 1.28 Other | | 0.03839 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6379 ave 6379 max 6379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 442526 ave 442526 max 442526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442526 Ave neighs/atom = 110.632 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.286427050784, Press = 339.535460057952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 127.964 127.964 -5.1972932 -5.1972932 257.60955 257.60955 883120.44 883120.44 171.60154 171.60154 12000 128.9859 128.9859 -4.1232341 -4.1232341 257.50865 257.50865 1047938.2 1047938.2 147.71492 147.71492 Loop time of 24.8844 on 1 procs for 1000 steps with 4000 atoms Performance: 3.472 ns/day, 6.912 hours/ns, 40.186 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.491 | 23.491 | 23.491 | 0.0 | 94.40 Neigh | 0.87118 | 0.87118 | 0.87118 | 0.0 | 3.50 Comm | 0.14416 | 0.14416 | 0.14416 | 0.0 | 0.58 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31948 | 0.31948 | 0.31948 | 0.0 | 1.28 Other | | 0.05832 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5902 ave 5902 max 5902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371254 ave 371254 max 371254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371254 Ave neighs/atom = 92.8135 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.272377372645, Press = 313.68423823226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 128.9859 128.9859 -4.1232341 -4.1232341 257.50865 257.50865 1047938.2 1047938.2 147.71492 147.71492 13000 125.6013 125.6013 -3.4255647 -3.4255647 249.61122 249.61122 1241933.2 1241933.2 119.2755 119.2755 Loop time of 20.7034 on 1 procs for 1000 steps with 4000 atoms Performance: 4.173 ns/day, 5.751 hours/ns, 48.301 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.392 | 19.392 | 19.392 | 0.0 | 93.67 Neigh | 0.71127 | 0.71127 | 0.71127 | 0.0 | 3.44 Comm | 0.081412 | 0.081412 | 0.081412 | 0.0 | 0.39 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.50054 | 0.50054 | 0.50054 | 0.0 | 2.42 Other | | 0.01795 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5495 ave 5495 max 5495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314578 ave 314578 max 314578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314578 Ave neighs/atom = 78.6445 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.214458920636, Press = 291.088143525094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 125.6013 125.6013 -3.4255647 -3.4255647 249.61122 249.61122 1241933.2 1241933.2 119.2755 119.2755 14000 127.22052 127.22052 -3.3801454 -3.3801454 252.65583 252.65583 1468195.4 1468195.4 98.328672 98.328672 Loop time of 18.473 on 1 procs for 1000 steps with 4000 atoms Performance: 4.677 ns/day, 5.131 hours/ns, 54.133 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.315 | 17.315 | 17.315 | 0.0 | 93.73 Neigh | 0.71306 | 0.71306 | 0.71306 | 0.0 | 3.86 Comm | 0.037911 | 0.037911 | 0.037911 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34898 | 0.34898 | 0.34898 | 0.0 | 1.89 Other | | 0.05753 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5074 ave 5074 max 5074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266932 ave 266932 max 266932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266932 Ave neighs/atom = 66.733 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.206720451738, Press = 271.009978122418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 127.22052 127.22052 -3.3801454 -3.3801454 252.65583 252.65583 1468195.4 1468195.4 98.328672 98.328672 15000 127.95163 127.95163 -2.4851515 -2.4851515 252.33879 252.33879 1733022.9 1733022.9 83.430188 83.430188 Loop time of 15.479 on 1 procs for 1000 steps with 4000 atoms Performance: 5.582 ns/day, 4.300 hours/ns, 64.604 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.119 | 14.119 | 14.119 | 0.0 | 91.21 Neigh | 0.62084 | 0.62084 | 0.62084 | 0.0 | 4.01 Comm | 0.11531 | 0.11531 | 0.11531 | 0.0 | 0.74 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.56727 | 0.56727 | 0.56727 | 0.0 | 3.66 Other | | 0.05699 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4666 ave 4666 max 4666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225882 ave 225882 max 225882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225882 Ave neighs/atom = 56.4705 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.216489818688, Press = 253.166182503069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.14 | 26.14 | 26.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 127.95163 127.95163 -2.4851515 -2.4851515 252.33879 252.33879 1733022.9 1733022.9 83.430188 83.430188 16000 128.98376 128.98376 -1.9891839 -1.9891839 253.37603 253.37603 2044239.2 2044239.2 71.280825 71.280825 Loop time of 12.8193 on 1 procs for 1000 steps with 4000 atoms Performance: 6.740 ns/day, 3.561 hours/ns, 78.007 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.758 | 11.758 | 11.758 | 0.0 | 91.72 Neigh | 0.53411 | 0.53411 | 0.53411 | 0.0 | 4.17 Comm | 0.11294 | 0.11294 | 0.11294 | 0.0 | 0.88 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37751 | 0.37751 | 0.37751 | 0.0 | 2.94 Other | | 0.03683 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4315 ave 4315 max 4315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191482 ave 191482 max 191482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191482 Ave neighs/atom = 47.8705 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.179332393725, Press = 237.271303551956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.14 | 26.14 | 26.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 128.98376 128.98376 -1.9891839 -1.9891839 253.37603 253.37603 2044239.2 2044239.2 71.280825 71.280825 17000 129.24751 129.24751 -1.8261919 -1.8261919 253.57097 253.57097 2408765 2408765 59.706141 59.706141 Loop time of 11.3188 on 1 procs for 1000 steps with 4000 atoms Performance: 7.633 ns/day, 3.144 hours/ns, 88.349 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.286 | 10.286 | 10.286 | 0.0 | 90.88 Neigh | 0.50602 | 0.50602 | 0.50602 | 0.0 | 4.47 Comm | 0.11126 | 0.11126 | 0.11126 | 0.0 | 0.98 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33876 | 0.33876 | 0.33876 | 0.0 | 2.99 Other | | 0.07672 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4043 ave 4043 max 4043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 161994 ave 161994 max 161994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161994 Ave neighs/atom = 40.4985 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.146736108368, Press = 223.003208340866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.14 | 26.14 | 26.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 129.24751 129.24751 -1.8261919 -1.8261919 253.57097 253.57097 2408765 2408765 59.706141 59.706141 18000 130.09321 130.09321 -1.732153 -1.732153 255.0251 255.0251 2836152.1 2836152.1 50.5022 50.5022 Loop time of 9.70158 on 1 procs for 1000 steps with 4000 atoms Performance: 8.906 ns/day, 2.695 hours/ns, 103.076 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5092 | 8.5092 | 8.5092 | 0.0 | 87.71 Neigh | 0.47808 | 0.47808 | 0.47808 | 0.0 | 4.93 Comm | 0.10933 | 0.10933 | 0.10933 | 0.0 | 1.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.58858 | 0.58858 | 0.58858 | 0.0 | 6.07 Other | | 0.01638 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3702 ave 3702 max 3702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137560 ave 137560 max 137560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137560 Ave neighs/atom = 34.39 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.103394195972, Press = 210.151792327249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.15 | 26.15 | 26.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 130.09321 130.09321 -1.732153 -1.732153 255.0251 255.0251 2836152.1 2836152.1 50.5022 50.5022 19000 131.57798 131.57798 -1.4322499 -1.4322499 257.31731 257.31731 3336988.3 3336988.3 43.367867 43.367867 Loop time of 8.41612 on 1 procs for 1000 steps with 4000 atoms Performance: 10.266 ns/day, 2.338 hours/ns, 118.820 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4278 | 7.4278 | 7.4278 | 0.0 | 88.26 Neigh | 0.42168 | 0.42168 | 0.42168 | 0.0 | 5.01 Comm | 0.067403 | 0.067403 | 0.067403 | 0.0 | 0.80 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.48327 | 0.48327 | 0.48327 | 0.0 | 5.74 Other | | 0.01596 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3457 ave 3457 max 3457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116788 ave 116788 max 116788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116788 Ave neighs/atom = 29.197 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.104675988337, Press = 198.533638527036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.15 | 26.15 | 26.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 131.57798 131.57798 -1.4322499 -1.4322499 257.31731 257.31731 3336988.3 3336988.3 43.367867 43.367867 20000 131.21557 131.21557 -1.2255573 -1.2255573 256.21634 256.21634 3924011.2 3924011.2 36.554983 36.554983 Loop time of 7.45909 on 1 procs for 1000 steps with 4000 atoms Performance: 11.583 ns/day, 2.072 hours/ns, 134.065 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4642 | 6.4642 | 6.4642 | 0.0 | 86.66 Neigh | 0.46728 | 0.46728 | 0.46728 | 0.0 | 6.26 Comm | 0.045623 | 0.045623 | 0.045623 | 0.0 | 0.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44641 | 0.44641 | 0.44641 | 0.0 | 5.98 Other | | 0.03552 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3201 ave 3201 max 3201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100058 ave 100058 max 100058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100058 Ave neighs/atom = 25.0145 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.108448586375, Press = 187.987471903015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.16 | 26.16 | 26.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 131.21557 131.21557 -1.2255573 -1.2255573 256.21634 256.21634 3924011.2 3924011.2 36.554983 36.554983 21000 128.62856 128.62856 -1.0874188 -1.0874188 250.94436 250.94436 4610795.6 4610795.6 30.288482 30.288482 Loop time of 6.67379 on 1 procs for 1000 steps with 4000 atoms Performance: 12.946 ns/day, 1.854 hours/ns, 149.840 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.683 | 5.683 | 5.683 | 0.0 | 85.15 Neigh | 0.36521 | 0.36521 | 0.36521 | 0.0 | 5.47 Comm | 0.064084 | 0.064084 | 0.064084 | 0.0 | 0.96 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.52636 | 0.52636 | 0.52636 | 0.0 | 7.89 Other | | 0.03512 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3000 ave 3000 max 3000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84884 ave 84884 max 84884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84884 Ave neighs/atom = 21.221 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.099697455515, Press = 178.379324343044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.16 | 26.16 | 26.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 128.62856 128.62856 -1.0874188 -1.0874188 250.94436 250.94436 4610795.6 4610795.6 30.288482 30.288482 22000 127.76744 127.76744 -0.97590721 -0.97590721 249.06274 249.06274 5416762.4 5416762.4 25.435049 25.435049 Loop time of 5.70322 on 1 procs for 1000 steps with 4000 atoms Performance: 15.149 ns/day, 1.584 hours/ns, 175.339 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7735 | 4.7735 | 4.7735 | 0.0 | 83.70 Neigh | 0.35399 | 0.35399 | 0.35399 | 0.0 | 6.21 Comm | 0.043098 | 0.043098 | 0.043098 | 0.0 | 0.76 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.49754 | 0.49754 | 0.49754 | 0.0 | 8.72 Other | | 0.03509 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2797 ave 2797 max 2797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72424 ave 72424 max 72424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72424 Ave neighs/atom = 18.106 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.131529856721, Press = 169.605970884346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.17 | 26.17 | 26.17 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 127.76744 127.76744 -0.97590721 -0.97590721 249.06274 249.06274 5416762.4 5416762.4 25.435049 25.435049 23000 129.72256 129.72256 -0.72676434 -0.72676434 252.36306 252.36306 6358650.9 6358650.9 22.076835 22.076835 Loop time of 4.99924 on 1 procs for 1000 steps with 4000 atoms Performance: 17.283 ns/day, 1.389 hours/ns, 200.030 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2231 | 4.2231 | 4.2231 | 0.0 | 84.47 Neigh | 0.28124 | 0.28124 | 0.28124 | 0.0 | 5.63 Comm | 0.10236 | 0.10236 | 0.10236 | 0.0 | 2.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37763 | 0.37763 | 0.37763 | 0.0 | 7.55 Other | | 0.0149 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2667 ave 2667 max 2667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61586 ave 61586 max 61586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61586 Ave neighs/atom = 15.3965 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.08183641951, Press = 161.566530106852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.18 | 26.18 | 26.18 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 129.72256 129.72256 -0.72676434 -0.72676434 252.36306 252.36306 6358650.9 6358650.9 22.076835 22.076835 24000 130.46679 130.46679 -0.5495535 -0.5495535 253.45999 253.45999 7461213.9 7461213.9 18.983164 18.983164 Loop time of 4.72847 on 1 procs for 1000 steps with 4000 atoms Performance: 18.272 ns/day, 1.313 hours/ns, 211.485 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9625 | 3.9625 | 3.9625 | 0.0 | 83.80 Neigh | 0.2555 | 0.2555 | 0.2555 | 0.0 | 5.40 Comm | 0.081046 | 0.081046 | 0.081046 | 0.0 | 1.71 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41355 | 0.41355 | 0.41355 | 0.0 | 8.75 Other | | 0.01581 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2524 ave 2524 max 2524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52268 ave 52268 max 52268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52268 Ave neighs/atom = 13.067 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.08413275788, Press = 154.179853498096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.19 | 26.19 | 26.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 130.46679 130.46679 -0.5495535 -0.5495535 253.45999 253.45999 7461213.9 7461213.9 18.983164 18.983164 25000 131.05262 131.05262 -0.47589888 -0.47589888 254.45084 254.45084 8754523.3 8754523.3 16.17997 16.17997 Loop time of 4.37806 on 1 procs for 1000 steps with 4000 atoms Performance: 19.735 ns/day, 1.216 hours/ns, 228.412 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5693 | 3.5693 | 3.5693 | 0.0 | 81.53 Neigh | 0.25628 | 0.25628 | 0.25628 | 0.0 | 5.85 Comm | 0.040683 | 0.040683 | 0.040683 | 0.0 | 0.93 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47728 | 0.47728 | 0.47728 | 0.0 | 10.90 Other | | 0.03451 | | | 0.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2400 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44748 ave 44748 max 44748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44748 Ave neighs/atom = 11.187 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.101921026796, Press = 147.379741827422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.2 | 26.2 | 26.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 131.05262 131.05262 -0.47589888 -0.47589888 254.45084 254.45084 8754523.3 8754523.3 16.17997 16.17997 26000 132.08587 132.08587 -0.41112597 -0.41112597 256.32442 256.32442 10272718 10272718 13.874441 13.874441 Loop time of 3.73311 on 1 procs for 1000 steps with 4000 atoms Performance: 23.144 ns/day, 1.037 hours/ns, 267.873 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9549 | 2.9549 | 2.9549 | 0.0 | 79.15 Neigh | 0.3412 | 0.3412 | 0.3412 | 0.0 | 9.14 Comm | 0.039485 | 0.039485 | 0.039485 | 0.0 | 1.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38356 | 0.38356 | 0.38356 | 0.0 | 10.27 Other | | 0.01397 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2266 ave 2266 max 2266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38298 ave 38298 max 38298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38298 Ave neighs/atom = 9.5745 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.187188431778, Press = 141.104201552258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.22 | 26.22 | 26.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 132.08587 132.08587 -0.41112597 -0.41112597 256.32442 256.32442 10272718 10272718 13.874441 13.874441 27000 128.59913 128.59913 -0.35938951 -0.35938951 249.479 249.479 12043374 12043374 11.504923 11.504923 Loop time of 3.31938 on 1 procs for 1000 steps with 4000 atoms Performance: 26.029 ns/day, 0.922 hours/ns, 301.261 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6247 | 2.6247 | 2.6247 | 0.0 | 79.07 Neigh | 0.20767 | 0.20767 | 0.20767 | 0.0 | 6.26 Comm | 0.078629 | 0.078629 | 0.078629 | 0.0 | 2.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37443 | 0.37443 | 0.37443 | 0.0 | 11.28 Other | | 0.03389 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2145 ave 2145 max 2145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32172 ave 32172 max 32172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32172 Ave neighs/atom = 8.043 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.194169804284, Press = 135.29270793818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.23 | 26.23 | 26.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 128.59913 128.59913 -0.35938951 -0.35938951 249.479 249.479 12043374 12043374 11.504923 11.504923 28000 127.64748 127.64748 -0.39489446 -0.39489446 247.70665 247.70665 14109170 14109170 9.6998926 9.6998926 Loop time of 2.98506 on 1 procs for 1000 steps with 4000 atoms Performance: 28.944 ns/day, 0.829 hours/ns, 335.002 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4154 | 2.4154 | 2.4154 | 0.0 | 80.92 Neigh | 0.14085 | 0.14085 | 0.14085 | 0.0 | 4.72 Comm | 0.068531 | 0.068531 | 0.068531 | 0.0 | 2.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34643 | 0.34643 | 0.34643 | 0.0 | 11.61 Other | | 0.01385 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2057 ave 2057 max 2057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27482 ave 27482 max 27482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27482 Ave neighs/atom = 6.8705 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.190688461314, Press = 129.902521911393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.24 | 26.24 | 26.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 127.64748 127.64748 -0.39489446 -0.39489446 247.70665 247.70665 14109170 14109170 9.6998926 9.6998926 29000 130.81728 130.81728 -0.33596978 -0.33596978 253.72485 253.72485 16510510 16510510 8.4791873 8.4791873 Loop time of 2.66565 on 1 procs for 1000 steps with 4000 atoms Performance: 32.412 ns/day, 0.740 hours/ns, 375.143 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.916 | 1.916 | 1.916 | 0.0 | 71.88 Neigh | 0.23454 | 0.23454 | 0.23454 | 0.0 | 8.80 Comm | 0.037451 | 0.037451 | 0.037451 | 0.0 | 1.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44423 | 0.44423 | 0.44423 | 0.0 | 16.66 Other | | 0.03345 | | | 1.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1956 ave 1956 max 1956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23474 ave 23474 max 23474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23474 Ave neighs/atom = 5.8685 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.118757027173, Press = 124.891722413212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.26 | 26.26 | 26.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 130.81728 130.81728 -0.33596978 -0.33596978 253.72485 253.72485 16510510 16510510 8.4791873 8.4791873 30000 130.95924 130.95924 -0.2115027 -0.2115027 253.7587 253.7587 19321844 19321844 7.2955907 7.2955907 Loop time of 2.54166 on 1 procs for 1000 steps with 4000 atoms Performance: 33.993 ns/day, 0.706 hours/ns, 393.443 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9002 | 1.9002 | 1.9002 | 0.0 | 74.76 Neigh | 0.23524 | 0.23524 | 0.23524 | 0.0 | 9.26 Comm | 0.017465 | 0.017465 | 0.017465 | 0.0 | 0.69 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.35545 | 0.35545 | 0.35545 | 0.0 | 13.98 Other | | 0.03325 | | | 1.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1854 ave 1854 max 1854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20392 ave 20392 max 20392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20392 Ave neighs/atom = 5.098 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.094436093986, Press = 120.227392135532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.28 | 26.28 | 26.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 130.95924 130.95924 -0.2115027 -0.2115027 253.7587 253.7587 19321844 19321844 7.2955907 7.2955907 31000 131.03329 131.03329 -0.2330974 -0.2330974 253.94373 253.94373 22614716 22614716 6.2184636 6.2184636 Loop time of 2.63081 on 1 procs for 1000 steps with 4000 atoms Performance: 32.842 ns/day, 0.731 hours/ns, 380.111 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9608 | 1.9608 | 1.9608 | 0.0 | 74.53 Neigh | 0.13384 | 0.13384 | 0.13384 | 0.0 | 5.09 Comm | 0.036929 | 0.036929 | 0.036929 | 0.0 | 1.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.46583 | 0.46583 | 0.46583 | 0.0 | 17.71 Other | | 0.03337 | | | 1.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1729 ave 1729 max 1729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17334 ave 17334 max 17334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17334 Ave neighs/atom = 4.3335 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.103381368115, Press = 115.877857452113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.31 | 26.31 | 26.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 131.03329 131.03329 -0.2330974 -0.2330974 253.94373 253.94373 22614716 22614716 6.2184636 6.2184636 32000 130.06812 130.06812 -0.19020117 -0.19020117 251.99355 251.99355 26462159 26462159 5.2573327 5.2573327 Loop time of 2.27037 on 1 procs for 1000 steps with 4000 atoms Performance: 38.056 ns/day, 0.631 hours/ns, 440.457 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5078 | 1.5078 | 1.5078 | 0.0 | 66.41 Neigh | 0.1718 | 0.1718 | 0.1718 | 0.0 | 7.57 Comm | 0.07606 | 0.07606 | 0.07606 | 0.0 | 3.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46213 | 0.46213 | 0.46213 | 0.0 | 20.35 Other | | 0.05259 | | | 2.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1644 ave 1644 max 1644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 3.679 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.107743535853, Press = 111.813441124562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.34 | 26.34 | 26.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 130.06812 130.06812 -0.19020117 -0.19020117 251.99355 251.99355 26462159 26462159 5.2573327 5.2573327 33000 134.55028 134.55028 -0.18235039 -0.18235039 260.64941 260.64941 30963722 30963722 4.6641374 4.6641374 Loop time of 2.19534 on 1 procs for 1000 steps with 4000 atoms Performance: 39.356 ns/day, 0.610 hours/ns, 455.510 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5516 | 1.5516 | 1.5516 | 0.0 | 70.67 Neigh | 0.1501 | 0.1501 | 0.1501 | 0.0 | 6.84 Comm | 0.095827 | 0.095827 | 0.095827 | 0.0 | 4.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38519 | 0.38519 | 0.38519 | 0.0 | 17.55 Other | | 0.01264 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1553 ave 1553 max 1553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12584 ave 12584 max 12584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12584 Ave neighs/atom = 3.146 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.130162111117, Press = 108.009174052626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.36 | 26.36 | 26.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 134.55028 134.55028 -0.18235039 -0.18235039 260.64941 260.64941 30963722 30963722 4.6641374 4.6641374 34000 131.48921 131.48921 -0.12000327 -0.12000327 254.60694 254.60694 36227287 36227287 3.8938072 3.8938072 Loop time of 1.63281 on 1 procs for 1000 steps with 4000 atoms Performance: 52.915 ns/day, 0.454 hours/ns, 612.440 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1482 | 1.1482 | 1.1482 | 0.0 | 70.32 Neigh | 0.1215 | 0.1215 | 0.1215 | 0.0 | 7.44 Comm | 0.01453 | 0.01453 | 0.01453 | 0.0 | 0.89 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33623 | 0.33623 | 0.33623 | 0.0 | 20.59 Other | | 0.01236 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1463 ave 1463 max 1463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10680 ave 10680 max 10680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10680 Ave neighs/atom = 2.67 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.16555582067, Press = 104.441780814756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.39 | 26.39 | 26.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 131.48921 131.48921 -0.12000327 -0.12000327 254.60694 254.60694 36227287 36227287 3.8938072 3.8938072 35000 128.54718 128.54718 -0.1038233 -0.1038233 248.88409 248.88409 42345774 42345774 3.2465893 3.2465893 Loop time of 1.72572 on 1 procs for 1000 steps with 4000 atoms Performance: 50.066 ns/day, 0.479 hours/ns, 579.469 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2363 | 1.2363 | 1.2363 | 0.0 | 71.64 Neigh | 0.11879 | 0.11879 | 0.11879 | 0.0 | 6.88 Comm | 0.034085 | 0.034085 | 0.034085 | 0.0 | 1.98 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32371 | 0.32371 | 0.32371 | 0.0 | 18.76 Other | | 0.01276 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9184 ave 9184 max 9184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9184 Ave neighs/atom = 2.296 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.152662135342, Press = 101.090547067015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.44 | 26.44 | 26.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 128.54718 128.54718 -0.1038233 -0.1038233 248.88409 248.88409 42345774 42345774 3.2465893 3.2465893 36000 130.80857 130.80857 -0.098166512 -0.098166512 253.24796 253.24796 49464562 49464562 2.8264818 2.8264818 Loop time of 1.82304 on 1 procs for 1000 steps with 4000 atoms Performance: 47.393 ns/day, 0.506 hours/ns, 548.536 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.279 | 1.279 | 1.279 | 0.0 | 70.16 Neigh | 0.11684 | 0.11684 | 0.11684 | 0.0 | 6.41 Comm | 0.013262 | 0.013262 | 0.013262 | 0.0 | 0.73 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37169 | 0.37169 | 0.37169 | 0.0 | 20.39 Other | | 0.04216 | | | 2.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1265 ave 1265 max 1265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7928 ave 7928 max 7928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7928 Ave neighs/atom = 1.982 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.122473870045, Press = 97.9379573717582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.48 | 26.48 | 26.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 130.80857 130.80857 -0.098166512 -0.098166512 253.24796 253.24796 49464562 49464562 2.8264818 2.8264818 37000 130.65219 130.65219 -0.031423626 -0.031423626 252.81631 252.81631 57802243 57802243 2.4235146 2.4235146 Loop time of 1.54209 on 1 procs for 1000 steps with 4000 atoms Performance: 56.028 ns/day, 0.428 hours/ns, 648.472 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94504 | 0.94504 | 0.94504 | 0.0 | 61.28 Neigh | 0.15797 | 0.15797 | 0.15797 | 0.0 | 10.24 Comm | 0.012913 | 0.012913 | 0.012913 | 0.0 | 0.84 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41376 | 0.41376 | 0.41376 | 0.0 | 26.83 Other | | 0.01238 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1185 ave 1185 max 1185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6846 ave 6846 max 6846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6846 Ave neighs/atom = 1.7115 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.118269998866, Press = 94.9684372429885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.53 | 26.53 | 26.53 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 130.65219 130.65219 -0.031423626 -0.031423626 252.81631 252.81631 57802243 57802243 2.4235146 2.4235146 38000 133.20718 133.20718 -0.048659914 -0.048659914 257.79246 257.79246 67533948 67533948 2.1109785 2.1109785 Loop time of 1.621 on 1 procs for 1000 steps with 4000 atoms Performance: 53.300 ns/day, 0.450 hours/ns, 616.903 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92274 | 0.92274 | 0.92274 | 0.0 | 56.92 Neigh | 0.09888 | 0.09888 | 0.09888 | 0.0 | 6.10 Comm | 0.052866 | 0.052866 | 0.052866 | 0.0 | 3.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.51413 | 0.51413 | 0.51413 | 0.0 | 31.72 Other | | 0.03235 | | | 2.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1123 ave 1123 max 1123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5846 Ave neighs/atom = 1.4615 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.124573685155, Press = 92.1670307837906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.62 | 26.62 | 26.62 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 133.20718 133.20718 -0.048659914 -0.048659914 257.79246 257.79246 67533948 67533948 2.1109785 2.1109785 39000 132.11261 132.11261 -0.066947499 -0.066947499 255.71032 255.71032 78854822 78854822 1.7902762 1.7902762 Loop time of 1.20938 on 1 procs for 1000 steps with 4000 atoms Performance: 71.442 ns/day, 0.336 hours/ns, 826.871 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77082 | 0.77082 | 0.77082 | 0.0 | 63.74 Neigh | 0.12067 | 0.12067 | 0.12067 | 0.0 | 9.98 Comm | 0.012102 | 0.012102 | 0.012102 | 0.0 | 1.00 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.25371 | 0.25371 | 0.25371 | 0.0 | 20.98 Other | | 0.05203 | | | 4.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1057 ave 1057 max 1057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4930 Ave neighs/atom = 1.2325 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 78854822.0692152 A^3 has become larger than 75482445.6404676 A^3. Aborting calculation. Total wall time: 0:21:12