# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.262299403548241*${_u_distance} variable latticeconst_converted equal 5.262299403548241*1 lattice fcc ${latticeconst_converted} lattice fcc 5.26229940354824 Lattice spacing in x,y,z = 5.2623 5.2623 5.2623 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.623 52.623 52.623) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000499964 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim Morse_SigmoidalSmoothed_Jelinek_1972_Ar__MO_071460865933_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ar mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 145722.516377902 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 145722.516377902/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 145722.516377902/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 145722.516377902/(1*1*${_u_distance}) variable V0_metal equal 145722.516377902/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 145722.516377902*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 145722.516377902 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 171.98225 171.98225 -0.2267577 -0.2267577 333.15 333.15 145722.52 145722.52 1262.2585 1262.2585 1000 181.27191 181.27191 8.4457961 8.4457961 334.34384 334.34384 187778.03 187778.03 1096.9676 1096.9676 Loop time of 26.8299 on 1 procs for 1000 steps with 4000 atoms Performance: 3.220 ns/day, 7.453 hours/ns, 37.272 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.993 | 25.993 | 25.993 | 0.0 | 96.88 Neigh | 0.37948 | 0.37948 | 0.37948 | 0.0 | 1.41 Comm | 0.12463 | 0.12463 | 0.12463 | 0.0 | 0.46 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.294 | 0.294 | 0.294 | 0.0 | 1.10 Other | | 0.03844 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5992 ave 5992 max 5992 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: 373260 ave 373260 max 373260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373260 Ave neighs/atom = 93.315 Neighbor list builds = 14 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.379 | 5.379 | 5.379 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 181.27191 181.27191 8.4457961 8.4457961 334.34384 334.34384 187778.03 187778.03 1096.9676 1096.9676 2000 178.94897 178.94897 6.4007118 6.4007118 333.80631 333.80631 234499.17 234499.17 856.5544 856.5544 Loop time of 22.1525 on 1 procs for 1000 steps with 4000 atoms Performance: 3.900 ns/day, 6.153 hours/ns, 45.142 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.241 | 21.241 | 21.241 | 0.0 | 95.88 Neigh | 0.46834 | 0.46834 | 0.46834 | 0.0 | 2.11 Comm | 0.1014 | 0.1014 | 0.1014 | 0.0 | 0.46 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.32385 | 0.32385 | 0.32385 | 0.0 | 1.46 Other | | 0.0181 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 298824 ave 298824 max 298824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298824 Ave neighs/atom = 74.706 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.382 | 5.382 | 5.382 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 178.94897 178.94897 6.4007118 6.4007118 333.80631 333.80631 234499.17 234499.17 856.5544 856.5544 3000 177.10566 177.10566 4.9336099 4.9336099 333.07851 333.07851 288958.84 288958.84 681.37333 681.37333 Loop time of 17.1224 on 1 procs for 1000 steps with 4000 atoms Performance: 5.046 ns/day, 4.756 hours/ns, 58.403 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.372 | 16.372 | 16.372 | 0.0 | 95.62 Neigh | 0.339 | 0.339 | 0.339 | 0.0 | 1.98 Comm | 0.075068 | 0.075068 | 0.075068 | 0.0 | 0.44 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.29189 | 0.29189 | 0.29189 | 0.0 | 1.70 Other | | 0.04397 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4903 ave 4903 max 4903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241790 ave 241790 max 241790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241790 Ave neighs/atom = 60.4475 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.386 | 5.386 | 5.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 177.10566 177.10566 4.9336099 4.9336099 333.07851 333.07851 288958.84 288958.84 681.37333 681.37333 4000 175.17624 175.17624 4.2567146 4.2567146 330.65542 330.65542 352959.17 352959.17 548.08261 548.08261 Loop time of 13.4934 on 1 procs for 1000 steps with 4000 atoms Performance: 6.403 ns/day, 3.748 hours/ns, 74.110 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.68 | 12.68 | 12.68 | 0.0 | 93.97 Neigh | 0.30452 | 0.30452 | 0.30452 | 0.0 | 2.26 Comm | 0.075268 | 0.075268 | 0.075268 | 0.0 | 0.56 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.41612 | 0.41612 | 0.41612 | 0.0 | 3.08 Other | | 0.01733 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4571 ave 4571 max 4571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 200470 ave 200470 max 200470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200470 Ave neighs/atom = 50.1175 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.386 | 5.386 | 5.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 175.17624 175.17624 4.2567146 4.2567146 330.65542 330.65542 352959.17 352959.17 548.08261 548.08261 5000 175.79965 175.79965 3.5186164 3.5186164 333.28934 333.28934 428735.15 428735.15 450.29609 450.29609 Loop time of 12.1338 on 1 procs for 1000 steps with 4000 atoms Performance: 7.121 ns/day, 3.371 hours/ns, 82.414 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.378 | 11.378 | 11.378 | 0.0 | 93.77 Neigh | 0.25619 | 0.25619 | 0.25619 | 0.0 | 2.11 Comm | 0.1123 | 0.1123 | 0.1123 | 0.0 | 0.93 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36991 | 0.36991 | 0.36991 | 0.0 | 3.05 Other | | 0.01697 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4167 ave 4167 max 4167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164458 ave 164458 max 164458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164458 Ave neighs/atom = 41.1145 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.64759807969, Press = 455.062217681776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.391 | 5.391 | 5.391 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 175.79965 175.79965 3.5186164 3.5186164 333.28934 333.28934 428735.15 428735.15 450.29609 450.29609 6000 175.52396 175.52396 2.8909325 2.8909325 333.9703 333.9703 518838.23 518838.23 369.48393 369.48393 Loop time of 10.0241 on 1 procs for 1000 steps with 4000 atoms Performance: 8.619 ns/day, 2.784 hours/ns, 99.760 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2822 | 9.2822 | 9.2822 | 0.0 | 92.60 Neigh | 0.23298 | 0.23298 | 0.23298 | 0.0 | 2.32 Comm | 0.053086 | 0.053086 | 0.053086 | 0.0 | 0.53 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43877 | 0.43877 | 0.43877 | 0.0 | 4.38 Other | | 0.01703 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3923 ave 3923 max 3923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135708 ave 135708 max 135708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135708 Ave neighs/atom = 33.927 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.297482562674, Press = 412.490196863673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.395 | 5.395 | 5.395 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 175.52396 175.52396 2.8909325 2.8909325 333.9703 333.9703 518838.23 518838.23 369.48393 369.48393 7000 174.28926 174.28926 2.4334501 2.4334501 332.46673 332.46673 625580.68 625580.68 303.20591 303.20591 Loop time of 7.3316 on 1 procs for 1000 steps with 4000 atoms Performance: 11.785 ns/day, 2.037 hours/ns, 136.396 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7445 | 6.7445 | 6.7445 | 0.0 | 91.99 Neigh | 0.20376 | 0.20376 | 0.20376 | 0.0 | 2.78 Comm | 0.028965 | 0.028965 | 0.028965 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33759 | 0.33759 | 0.33759 | 0.0 | 4.60 Other | | 0.01679 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3665 ave 3665 max 3665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113424 ave 113424 max 113424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113424 Ave neighs/atom = 28.356 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.34474081327, Press = 375.620426209048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.401 | 5.401 | 5.401 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 174.28926 174.28926 2.4334501 2.4334501 332.46673 332.46673 625580.68 625580.68 303.20591 303.20591 8000 174.40584 174.40584 2.2022979 2.2022979 333.13944 333.13944 751862.31 751862.31 251.73837 251.73837 Loop time of 5.48998 on 1 procs for 1000 steps with 4000 atoms Performance: 15.738 ns/day, 1.525 hours/ns, 182.150 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0136 | 5.0136 | 5.0136 | 0.0 | 91.32 Neigh | 0.15909 | 0.15909 | 0.15909 | 0.0 | 2.90 Comm | 0.04649 | 0.04649 | 0.04649 | 0.0 | 0.85 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.21432 | 0.21432 | 0.21432 | 0.0 | 3.90 Other | | 0.05643 | | | 1.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93522 ave 93522 max 93522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93522 Ave neighs/atom = 23.3805 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.145021369193, Press = 343.447760360479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.407 | 5.407 | 5.407 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 174.40584 174.40584 2.2022979 2.2022979 333.13944 333.13944 751862.31 751862.31 251.73837 251.73837 9000 174.01419 174.01419 1.8839381 1.8839381 332.99764 332.99764 901730.47 901730.47 209.05464 209.05464 Loop time of 4.22622 on 1 procs for 1000 steps with 4000 atoms Performance: 20.444 ns/day, 1.174 hours/ns, 236.618 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8367 | 3.8367 | 3.8367 | 0.0 | 90.78 Neigh | 0.15235 | 0.15235 | 0.15235 | 0.0 | 3.60 Comm | 0.024634 | 0.024634 | 0.024634 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.17648 | 0.17648 | 0.17648 | 0.0 | 4.18 Other | | 0.03601 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3037 ave 3037 max 3037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77582 ave 77582 max 77582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77582 Ave neighs/atom = 19.3955 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.149189101215, Press = 315.601324297084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.42 | 5.42 | 5.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 174.01419 174.01419 1.8839381 1.8839381 332.99764 332.99764 901730.47 901730.47 209.05464 209.05464 10000 174.94151 174.94151 1.2950181 1.2950181 335.93092 335.93092 1079402.6 1079402.6 174.98242 174.98242 Loop time of 4.71431 on 1 procs for 1000 steps with 4000 atoms Performance: 18.327 ns/day, 1.310 hours/ns, 212.120 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1499 | 4.1499 | 4.1499 | 0.0 | 88.03 Neigh | 0.12409 | 0.12409 | 0.12409 | 0.0 | 2.63 Comm | 0.059273 | 0.059273 | 0.059273 | 0.0 | 1.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34483 | 0.34483 | 0.34483 | 0.0 | 7.31 Other | | 0.03615 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2829 ave 2829 max 2829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65108 ave 65108 max 65108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65108 Ave neighs/atom = 16.277 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.255403928968, Press = 291.134515302358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.427 | 5.427 | 5.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 174.94151 174.94151 1.2950181 1.2950181 335.93092 335.93092 1079402.6 1079402.6 174.98242 174.98242 11000 174.4552 174.4552 1.3779462 1.3779462 334.82968 334.82968 1289515.3 1289515.3 146.00374 146.00374 Loop time of 4.52941 on 1 procs for 1000 steps with 4000 atoms Performance: 19.075 ns/day, 1.258 hours/ns, 220.779 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9723 | 3.9723 | 3.9723 | 0.0 | 87.70 Neigh | 0.12138 | 0.12138 | 0.12138 | 0.0 | 2.68 Comm | 0.022285 | 0.022285 | 0.022285 | 0.0 | 0.49 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.37756 | 0.37756 | 0.37756 | 0.0 | 8.34 Other | | 0.03589 | | | 0.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2631 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54166 ave 54166 max 54166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54166 Ave neighs/atom = 13.5415 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.185141908569, Press = 269.430858969357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.435 | 5.435 | 5.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 174.4552 174.4552 1.3779462 1.3779462 334.82968 334.82968 1289515.3 1289515.3 146.00374 146.00374 12000 173.89643 173.89643 0.88801915 0.88801915 334.69649 334.69649 1538093.2 1538093.2 121.66222 121.66222 Loop time of 4.12264 on 1 procs for 1000 steps with 4000 atoms Performance: 20.957 ns/day, 1.145 hours/ns, 242.563 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3913 | 3.3913 | 3.3913 | 0.0 | 82.26 Neigh | 0.2398 | 0.2398 | 0.2398 | 0.0 | 5.82 Comm | 0.041027 | 0.041027 | 0.041027 | 0.0 | 1.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43489 | 0.43489 | 0.43489 | 0.0 | 10.55 Other | | 0.01557 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2448 ave 2448 max 2448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45206 ave 45206 max 45206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45206 Ave neighs/atom = 11.3015 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.191306459627, Press = 250.164951835756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.444 | 5.444 | 5.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 173.89643 173.89643 0.88801915 0.88801915 334.69649 334.69649 1538093.2 1538093.2 121.66222 121.66222 13000 174.49138 174.49138 0.78556977 0.78556977 336.04567 336.04567 1831847.3 1831847.3 102.45812 102.45812 Loop time of 3.50538 on 1 procs for 1000 steps with 4000 atoms Performance: 24.648 ns/day, 0.974 hours/ns, 285.276 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9494 | 2.9494 | 2.9494 | 0.0 | 84.14 Neigh | 0.14683 | 0.14683 | 0.14683 | 0.0 | 4.19 Comm | 0.02983 | 0.02983 | 0.02983 | 0.0 | 0.85 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36411 | 0.36411 | 0.36411 | 0.0 | 10.39 Other | | 0.01517 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2314 ave 2314 max 2314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38426 ave 38426 max 38426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38426 Ave neighs/atom = 9.6065 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.18750503394, Press = 232.977508948797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.463 | 5.463 | 5.463 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 174.49138 174.49138 0.78556977 0.78556977 336.04567 336.04567 1831847.3 1831847.3 102.45812 102.45812 14000 173.99517 173.99517 0.67801575 0.67801575 335.29378 335.29378 2179630.9 2179630.9 85.707554 85.707554 Loop time of 2.86342 on 1 procs for 1000 steps with 4000 atoms Performance: 30.174 ns/day, 0.795 hours/ns, 349.232 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2287 | 2.2287 | 2.2287 | 0.0 | 77.83 Neigh | 0.13859 | 0.13859 | 0.13859 | 0.0 | 4.84 Comm | 0.03851 | 0.03851 | 0.03851 | 0.0 | 1.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43252 | 0.43252 | 0.43252 | 0.0 | 15.10 Other | | 0.02508 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2123 ave 2123 max 2123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32878 ave 32878 max 32878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32878 Ave neighs/atom = 8.2195 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.258109106177, Press = 217.628740814272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.474 | 5.474 | 5.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 173.99517 173.99517 0.67801575 0.67801575 335.29378 335.29378 2179630.9 2179630.9 85.707554 85.707554 15000 171.41444 171.41444 0.51277947 0.51277947 330.62085 330.62085 2588761.6 2588761.6 71.057135 71.057135 Loop time of 2.54398 on 1 procs for 1000 steps with 4000 atoms Performance: 33.963 ns/day, 0.707 hours/ns, 393.085 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1029 | 2.1029 | 2.1029 | 0.0 | 82.66 Neigh | 0.13706 | 0.13706 | 0.13706 | 0.0 | 5.39 Comm | 0.017874 | 0.017874 | 0.017874 | 0.0 | 0.70 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25685 | 0.25685 | 0.25685 | 0.0 | 10.10 Other | | 0.02923 | | | 1.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1985 ave 1985 max 1985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27676 ave 27676 max 27676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27676 Ave neighs/atom = 6.919 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.078656547914, Press = 203.783964342899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.497 | 5.497 | 5.497 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 171.41444 171.41444 0.51277947 0.51277947 330.62085 330.62085 2588761.6 2588761.6 71.057135 71.057135 16000 166.41345 166.41345 0.39698076 0.39698076 321.17012 321.17012 3071298.2 3071298.2 58.096042 58.096042 Loop time of 2.62264 on 1 procs for 1000 steps with 4000 atoms Performance: 32.944 ns/day, 0.729 hours/ns, 381.296 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1127 | 2.1127 | 2.1127 | 0.0 | 80.56 Neigh | 0.1033 | 0.1033 | 0.1033 | 0.0 | 3.94 Comm | 0.036753 | 0.036753 | 0.036753 | 0.0 | 1.40 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.33529 | 0.33529 | 0.33529 | 0.0 | 12.78 Other | | 0.03458 | | | 1.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1856 ave 1856 max 1856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23172 ave 23172 max 23172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23172 Ave neighs/atom = 5.793 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.917257513327, Press = 191.318297562568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.51 | 5.51 | 5.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 166.41345 166.41345 0.39698076 0.39698076 321.17012 321.17012 3071298.2 3071298.2 58.096042 58.096042 17000 168.97356 168.97356 0.30343367 0.30343367 326.3038 326.3038 3639541.9 3639541.9 49.737331 49.737331 Loop time of 2.24458 on 1 procs for 1000 steps with 4000 atoms Performance: 38.493 ns/day, 0.623 hours/ns, 445.518 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7477 | 1.7477 | 1.7477 | 0.0 | 77.86 Neigh | 0.090333 | 0.090333 | 0.090333 | 0.0 | 4.02 Comm | 0.016255 | 0.016255 | 0.016255 | 0.0 | 0.72 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37584 | 0.37584 | 0.37584 | 0.0 | 16.74 Other | | 0.0144 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1737 ave 1737 max 1737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19388 ave 19388 max 19388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19388 Ave neighs/atom = 4.847 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.784628717355, Press = 180.059418170697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.538 | 5.538 | 5.538 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 168.97356 168.97356 0.30343367 0.30343367 326.3038 326.3038 3639541.9 3639541.9 49.737331 49.737331 18000 171.83523 171.83523 0.35060587 0.35060587 331.74863 331.74863 4310531.3 4310531.3 42.710178 42.710178 Loop time of 2.14364 on 1 procs for 1000 steps with 4000 atoms Performance: 40.305 ns/day, 0.595 hours/ns, 466.496 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6698 | 1.6698 | 1.6698 | 0.0 | 77.89 Neigh | 0.086225 | 0.086225 | 0.086225 | 0.0 | 4.02 Comm | 0.035443 | 0.035443 | 0.035443 | 0.0 | 1.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33749 | 0.33749 | 0.33749 | 0.0 | 15.74 Other | | 0.01467 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1630 ave 1630 max 1630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16378 ave 16378 max 16378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16378 Ave neighs/atom = 4.0945 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.735477317079, Press = 169.872016687331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.569 | 5.569 | 5.569 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 171.83523 171.83523 0.35060587 0.35060587 331.74863 331.74863 4310531.3 4310531.3 42.710178 42.710178 19000 172.4153 172.4153 0.22044911 0.22044911 333.12262 333.12262 5102733.4 5102733.4 36.165238 36.165238 Loop time of 1.58832 on 1 procs for 1000 steps with 4000 atoms Performance: 54.397 ns/day, 0.441 hours/ns, 629.595 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0457 | 1.0457 | 1.0457 | 0.0 | 65.84 Neigh | 0.060445 | 0.060445 | 0.060445 | 0.0 | 3.81 Comm | 0.074486 | 0.074486 | 0.074486 | 0.0 | 4.69 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37357 | 0.37357 | 0.37357 | 0.0 | 23.52 Other | | 0.03407 | | | 2.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1528 ave 1528 max 1528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13876 ave 13876 max 13876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13876 Ave neighs/atom = 3.469 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.752336050995, Press = 160.618526768758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.586 | 5.586 | 5.586 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 172.4153 172.4153 0.22044911 0.22044911 333.12262 333.12262 5102733.4 5102733.4 36.165238 36.165238 20000 171.80802 171.80802 0.25725077 0.25725077 331.8766 331.8766 6037331.9 6037331.9 30.457725 30.457725 Loop time of 1.72594 on 1 procs for 1000 steps with 4000 atoms Performance: 50.060 ns/day, 0.479 hours/ns, 579.394 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2009 | 1.2009 | 1.2009 | 0.0 | 69.58 Neigh | 0.10249 | 0.10249 | 0.10249 | 0.0 | 5.94 Comm | 0.014403 | 0.014403 | 0.014403 | 0.0 | 0.83 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.39431 | 0.39431 | 0.39431 | 0.0 | 22.85 Other | | 0.01377 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1431 ave 1431 max 1431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11702 ave 11702 max 11702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11702 Ave neighs/atom = 2.9255 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.802090759303, Press = 152.188645802274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.623 | 5.623 | 5.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 171.80802 171.80802 0.25725077 0.25725077 331.8766 331.8766 6037331.9 6037331.9 30.457725 30.457725 21000 176.72069 176.72069 0.29682549 0.29682549 341.30393 341.30393 7136371.5 7136371.5 26.497359 26.497359 Loop time of 1.79061 on 1 procs for 1000 steps with 4000 atoms Performance: 48.252 ns/day, 0.497 hours/ns, 558.468 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2615 | 1.2615 | 1.2615 | 0.0 | 70.45 Neigh | 0.090708 | 0.090708 | 0.090708 | 0.0 | 5.07 Comm | 0.013267 | 0.013267 | 0.013267 | 0.0 | 0.74 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40419 | 0.40419 | 0.40419 | 0.0 | 22.57 Other | | 0.02088 | | | 1.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9834 ave 9834 max 9834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9834 Ave neighs/atom = 2.4585 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.825566954156, Press = 144.483609321983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.663 | 5.663 | 5.663 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 176.72069 176.72069 0.29682549 0.29682549 341.30393 341.30393 7136371.5 7136371.5 26.497359 26.497359 22000 173.54098 173.54098 0.20664522 0.20664522 335.32702 335.32702 8432441.1 8432441.1 22.013211 22.013211 Loop time of 1.51507 on 1 procs for 1000 steps with 4000 atoms Performance: 57.027 ns/day, 0.421 hours/ns, 660.037 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97494 | 0.97494 | 0.97494 | 0.0 | 64.35 Neigh | 0.076814 | 0.076814 | 0.076814 | 0.0 | 5.07 Comm | 0.01283 | 0.01283 | 0.01283 | 0.0 | 0.85 Output | 0.020069 | 0.020069 | 0.020069 | 0.0 | 1.32 Modify | 0.39661 | 0.39661 | 0.39661 | 0.0 | 26.18 Other | | 0.03381 | | | 2.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1283 ave 1283 max 1283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8454 ave 8454 max 8454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8454 Ave neighs/atom = 2.1135 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.883408609994, Press = 137.428154562515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.731 | 5.731 | 5.731 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 173.54098 173.54098 0.20664522 0.20664522 335.32702 335.32702 8432441.1 8432441.1 22.013211 22.013211 23000 169.1803 169.1803 0.084616326 0.084616326 327.12707 327.12707 9952409.9 9952409.9 18.17467 18.17467 Loop time of 1.38568 on 1 procs for 1000 steps with 4000 atoms Performance: 62.352 ns/day, 0.385 hours/ns, 721.665 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82916 | 0.82916 | 0.82916 | 0.0 | 59.84 Neigh | 0.10921 | 0.10921 | 0.10921 | 0.0 | 7.88 Comm | 0.01229 | 0.01229 | 0.01229 | 0.0 | 0.89 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40166 | 0.40166 | 0.40166 | 0.0 | 28.99 Other | | 0.03333 | | | 2.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1215 ave 1215 max 1215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7222 ave 7222 max 7222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7222 Ave neighs/atom = 1.8055 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.847716848286, Press = 130.94457609735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.782 | 5.782 | 5.782 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 169.1803 169.1803 0.084616326 0.084616326 327.12707 327.12707 9952409.9 9952409.9 18.17467 18.17467 24000 170.58976 170.58976 0.10814399 0.10814399 329.80824 329.80824 11737844 11737844 15.537632 15.537632 Loop time of 1.17433 on 1 procs for 1000 steps with 4000 atoms Performance: 73.574 ns/day, 0.326 hours/ns, 851.550 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65608 | 0.65608 | 0.65608 | 0.0 | 55.87 Neigh | 0.11894 | 0.11894 | 0.11894 | 0.0 | 10.13 Comm | 0.051991 | 0.051991 | 0.051991 | 0.0 | 4.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31403 | 0.31403 | 0.31403 | 0.0 | 26.74 Other | | 0.03326 | | | 2.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1141 ave 1141 max 1141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5886 Ave neighs/atom = 1.4715 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.81220940727, Press = 124.979145137419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 170.58976 170.58976 0.10814399 0.10814399 329.80824 329.80824 11737844 11737844 15.537632 15.537632 25000 172.24204 172.24204 0.10500196 0.10500196 333.01076 333.01076 13839265 13839265 13.304717 13.304717 Loop time of 1.27425 on 1 procs for 1000 steps with 4000 atoms Performance: 67.805 ns/day, 0.354 hours/ns, 784.778 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79676 | 0.79676 | 0.79676 | 0.0 | 62.53 Neigh | 0.098379 | 0.098379 | 0.098379 | 0.0 | 7.72 Comm | 0.011551 | 0.011551 | 0.011551 | 0.0 | 0.91 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.35401 | 0.35401 | 0.35401 | 0.0 | 27.78 Other | | 0.01352 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1069 ave 1069 max 1069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5084 ave 5084 max 5084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5084 Ave neighs/atom = 1.271 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.809809917137, Press = 119.480385833264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.928 | 5.928 | 5.928 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 172.24204 172.24204 0.10500196 0.10500196 333.01076 333.01076 13839265 13839265 13.304717 13.304717 26000 172.05309 172.05309 0.0763518 0.0763518 332.70067 332.70067 16310848 16310848 11.274925 11.274925 Loop time of 1.20567 on 1 procs for 1000 steps with 4000 atoms Performance: 71.661 ns/day, 0.335 hours/ns, 829.415 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72666 | 0.72666 | 0.72666 | 0.0 | 60.27 Neigh | 0.080467 | 0.080467 | 0.080467 | 0.0 | 6.67 Comm | 0.011042 | 0.011042 | 0.011042 | 0.0 | 0.92 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.37429 | 0.37429 | 0.37429 | 0.0 | 31.04 Other | | 0.01319 | | | 1.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1006 ave 1006 max 1006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4384 Ave neighs/atom = 1.096 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.823583576337, Press = 114.399165412853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.995 | 5.995 | 5.995 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 172.05309 172.05309 0.0763518 0.0763518 332.70067 332.70067 16310848 16310848 11.274925 11.274925 27000 173.57557 173.57557 0.12885347 0.12885347 335.54443 335.54443 19216911 19216911 9.6566558 9.6566558 Loop time of 1.04613 on 1 procs for 1000 steps with 4000 atoms Performance: 82.590 ns/day, 0.291 hours/ns, 955.908 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60405 | 0.60405 | 0.60405 | 0.0 | 57.74 Neigh | 0.080994 | 0.080994 | 0.080994 | 0.0 | 7.74 Comm | 0.03312 | 0.03312 | 0.03312 | 0.0 | 3.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27475 | 0.27475 | 0.27475 | 0.0 | 26.26 Other | | 0.05318 | | | 5.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 954 ave 954 max 954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3794 ave 3794 max 3794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3794 Ave neighs/atom = 0.9485 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.857775619715, Press = 109.694371259056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.104 | 6.104 | 6.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 173.57557 173.57557 0.12885347 0.12885347 335.54443 335.54443 19216911 19216911 9.6566558 9.6566558 28000 170.64105 170.64105 0.067382558 0.067382558 329.98633 329.98633 22617598 22617598 8.0631175 8.0631175 Loop time of 1.41805 on 1 procs for 1000 steps with 4000 atoms Performance: 60.929 ns/day, 0.394 hours/ns, 705.194 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83366 | 0.83366 | 0.83366 | 0.0 | 58.79 Neigh | 0.14424 | 0.14424 | 0.14424 | 0.0 | 10.17 Comm | 0.010356 | 0.010356 | 0.010356 | 0.0 | 0.73 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36743 | 0.36743 | 0.36743 | 0.0 | 25.91 Other | | 0.06232 | | | 4.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 895 ave 895 max 895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3136 ave 3136 max 3136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3136 Ave neighs/atom = 0.784 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.803202395755, Press = 105.326551482799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.269 | 6.269 | 6.269 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 170.64105 170.64105 0.067382558 0.067382558 329.98633 329.98633 22617598 22617598 8.0631175 8.0631175 29000 167.08707 167.08707 0.020897847 0.020897847 323.20084 323.20084 26607509 26607509 6.7094026 6.7094026 Loop time of 1.27114 on 1 procs for 1000 steps with 4000 atoms Performance: 67.970 ns/day, 0.353 hours/ns, 786.695 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63724 | 0.63724 | 0.63724 | 0.0 | 50.13 Neigh | 0.13712 | 0.13712 | 0.13712 | 0.0 | 10.79 Comm | 0.010244 | 0.010244 | 0.010244 | 0.0 | 0.81 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4736 | 0.4736 | 0.4736 | 0.0 | 37.26 Other | | 0.0129 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 846 ave 846 max 846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2652 ave 2652 max 2652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2652 Ave neighs/atom = 0.663 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.756823786025, Press = 101.266356525742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.36 | 6.36 | 6.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 167.08707 167.08707 0.020897847 0.020897847 323.20084 323.20084 26607509 26607509 6.7094026 6.7094026 30000 172.81855 172.81855 0.026257524 0.026257524 334.27841 334.27841 31289312 31289312 5.9011512 5.9011512 Loop time of 0.57923 on 1 procs for 1000 steps with 4000 atoms Performance: 149.164 ns/day, 0.161 hours/ns, 1726.430 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35371 | 0.35371 | 0.35371 | 0.0 | 61.07 Neigh | 0.049057 | 0.049057 | 0.049057 | 0.0 | 8.47 Comm | 0.0095727 | 0.0095727 | 0.0095727 | 0.0 | 1.65 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.15437 | 0.15437 | 0.15437 | 0.0 | 26.65 Other | | 0.01248 | | | 2.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 780 ave 780 max 780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2324 ave 2324 max 2324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2324 Ave neighs/atom = 0.581 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.751496423808, Press = 97.4857360692868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.56 | 6.56 | 6.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 172.81855 172.81855 0.026257524 0.026257524 334.27841 334.27841 31289312 31289312 5.9011512 5.9011512 31000 173.22546 173.22546 0.059454553 0.059454553 335.00138 335.00138 36771896 36771896 5.0337628 5.0337628 Loop time of 0.730338 on 1 procs for 1000 steps with 4000 atoms Performance: 118.301 ns/day, 0.203 hours/ns, 1369.229 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36178 | 0.36178 | 0.36178 | 0.0 | 49.54 Neigh | 0.071219 | 0.071219 | 0.071219 | 0.0 | 9.75 Comm | 0.010205 | 0.010205 | 0.010205 | 0.0 | 1.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27469 | 0.27469 | 0.27469 | 0.0 | 37.61 Other | | 0.01241 | | | 1.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 763 ave 763 max 763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1930 ave 1930 max 1930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1930 Ave neighs/atom = 0.4825 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.692565871693, Press = 93.9574943806967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.725 | 6.725 | 6.725 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 173.22546 173.22546 0.059454553 0.059454553 335.00138 335.00138 36771896 36771896 5.0337628 5.0337628 32000 172.42316 172.42316 0.019479045 0.019479045 333.52661 333.52661 43211315 43211315 4.2629358 4.2629358 Loop time of 0.982585 on 1 procs for 1000 steps with 4000 atoms Performance: 87.931 ns/day, 0.273 hours/ns, 1017.724 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44409 | 0.44409 | 0.44409 | 0.0 | 45.20 Neigh | 0.11443 | 0.11443 | 0.11443 | 0.0 | 11.65 Comm | 0.0094514 | 0.0094514 | 0.0094514 | 0.0 | 0.96 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3424 | 0.3424 | 0.3424 | 0.0 | 34.85 Other | | 0.07218 | | | 7.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 723 ave 723 max 723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1680 ave 1680 max 1680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1680 Ave neighs/atom = 0.42 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.672622594047, Press = 90.6604036836075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.969 | 6.969 | 6.969 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 172.42316 172.42316 0.019479045 0.019479045 333.52661 333.52661 43211315 43211315 4.2629358 4.2629358 33000 175.05641 175.05641 0.013020292 0.013020292 338.63331 338.63331 50770403 50770403 3.6834857 3.6834857 Loop time of 0.86682 on 1 procs for 1000 steps with 4000 atoms Performance: 99.675 ns/day, 0.241 hours/ns, 1153.642 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47566 | 0.47566 | 0.47566 | 0.0 | 54.87 Neigh | 0.11578 | 0.11578 | 0.11578 | 0.0 | 13.36 Comm | 0.0090027 | 0.0090027 | 0.0090027 | 0.0 | 1.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.25415 | 0.25415 | 0.25415 | 0.0 | 29.32 Other | | 0.0122 | | | 1.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 682 ave 682 max 682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1386 ave 1386 max 1386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1386 Ave neighs/atom = 0.3465 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.692223846481, Press = 87.5739738670615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.17 | 7.17 | 7.17 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 175.05641 175.05641 0.013020292 0.013020292 338.63331 338.63331 50770403 50770403 3.6834857 3.6834857 34000 167.59799 167.59799 0.0099571259 0.0099571259 324.21042 324.21042 59628926 59628926 3.002576 3.002576 Loop time of 0.437805 on 1 procs for 1000 steps with 4000 atoms Performance: 197.348 ns/day, 0.122 hours/ns, 2284.121 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20323 | 0.20323 | 0.20323 | 0.0 | 46.42 Neigh | 0.061803 | 0.061803 | 0.061803 | 0.0 | 14.12 Comm | 0.0085223 | 0.0085223 | 0.0085223 | 0.0 | 1.95 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.15238 | 0.15238 | 0.15238 | 0.0 | 34.81 Other | | 0.01184 | | | 2.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 627 ave 627 max 627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1164 ave 1164 max 1164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1164 Ave neighs/atom = 0.291 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.694731044126, Press = 84.6794275447896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.541 | 7.541 | 7.541 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 167.59799 167.59799 0.0099571259 0.0099571259 324.21042 324.21042 59628926 59628926 3.002576 3.002576 35000 171.82809 171.82809 0.057219443 0.057219443 332.3024 332.3024 69968132 69968132 2.6239144 2.6239144 Loop time of 0.523525 on 1 procs for 1000 steps with 4000 atoms Performance: 165.035 ns/day, 0.145 hours/ns, 1910.128 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19693 | 0.19693 | 0.19693 | 0.0 | 37.62 Neigh | 0.11038 | 0.11038 | 0.11038 | 0.0 | 21.08 Comm | 0.0085495 | 0.0085495 | 0.0085495 | 0.0 | 1.63 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.19529 | 0.19529 | 0.19529 | 0.0 | 37.30 Other | | 0.01235 | | | 2.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 572 ave 572 max 572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1006 ave 1006 max 1006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1006 Ave neighs/atom = 0.2515 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.666009189024, Press = 81.960495096698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.872 | 7.872 | 7.872 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 171.82809 171.82809 0.057219443 0.057219443 332.3024 332.3024 69968132 69968132 2.6239144 2.6239144 36000 172.11966 172.11966 0.012221459 0.012221459 332.9535 332.9535 82120548 82120548 2.2390159 2.2390159 Loop time of 0.879621 on 1 procs for 1000 steps with 4000 atoms Performance: 98.224 ns/day, 0.244 hours/ns, 1136.853 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35034 | 0.35034 | 0.35034 | 0.0 | 39.83 Neigh | 0.15608 | 0.15608 | 0.15608 | 0.0 | 17.74 Comm | 0.0083518 | 0.0083518 | 0.0083518 | 0.0 | 0.95 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29293 | 0.29293 | 0.29293 | 0.0 | 33.30 Other | | 0.07188 | | | 8.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 556 ave 556 max 556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 884 ave 884 max 884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 884 Ave neighs/atom = 0.221 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.677622762964, Press = 79.403183138472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.235 | 8.235 | 8.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 172.11966 172.11966 0.012221459 0.012221459 332.9535 332.9535 82120548 82120548 2.2390159 2.2390159 37000 175.33134 175.33134 0.020179827 0.020179827 339.15133 339.15133 96365332 96365332 1.9437308 1.9437308 Loop time of 0.881804 on 1 procs for 1000 steps with 4000 atoms Performance: 97.981 ns/day, 0.245 hours/ns, 1134.039 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38822 | 0.38822 | 0.38822 | 0.0 | 44.03 Neigh | 0.25519 | 0.25519 | 0.25519 | 0.0 | 28.94 Comm | 0.0080013 | 0.0080013 | 0.0080013 | 0.0 | 0.91 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21059 | 0.21059 | 0.21059 | 0.0 | 23.88 Other | | 0.01977 | | | 2.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 718 ave 718 max 718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718 Ave neighs/atom = 0.1795 Neighbor list builds = 45 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.713986056559, Press = 76.9941664025317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.735 | 8.735 | 8.735 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 175.33134 175.33134 0.020179827 0.020179827 339.15133 339.15133 96365332 96365332 1.9437308 1.9437308 38000 171.2439 171.2439 0.012421806 0.012421806 331.25891 331.25891 1.1302982e+08 1.1302982e+08 1.6184665 1.6184665 Loop time of 0.945324 on 1 procs for 1000 steps with 4000 atoms Performance: 91.397 ns/day, 0.263 hours/ns, 1057.838 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41778 | 0.41778 | 0.41778 | 0.0 | 44.19 Neigh | 0.20947 | 0.20947 | 0.20947 | 0.0 | 22.16 Comm | 0.008661 | 0.008661 | 0.008661 | 0.0 | 0.92 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29721 | 0.29721 | 0.29721 | 0.0 | 31.44 Other | | 0.01217 | | | 1.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 491 ave 491 max 491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606 ave 606 max 606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606 Ave neighs/atom = 0.1515 Neighbor list builds = 48 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.725842812442, Press = 74.7213434304528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.29 | 9.29 | 9.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 171.2439 171.2439 0.012421806 0.012421806 331.25891 331.25891 1.1302982e+08 1.1302982e+08 1.6184665 1.6184665 39000 168.28224 168.28224 0.0005074852 0.0005074852 325.55243 325.55243 1.325438e+08 1.325438e+08 1.3561407 1.3561407 Loop time of 0.748042 on 1 procs for 1000 steps with 4000 atoms Performance: 115.502 ns/day, 0.208 hours/ns, 1336.824 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26165 | 0.26165 | 0.26165 | 0.0 | 34.98 Neigh | 0.17892 | 0.17892 | 0.17892 | 0.0 | 23.92 Comm | 0.0076478 | 0.0076478 | 0.0076478 | 0.0 | 1.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28923 | 0.28923 | 0.28923 | 0.0 | 38.67 Other | | 0.01057 | | | 1.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 461 ave 461 max 461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464 ave 464 max 464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464 Ave neighs/atom = 0.116 Neighbor list builds = 50 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.746793109582, Press = 72.5742480944248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.17 | 10.17 | 10.17 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 168.28224 168.28224 0.0005074852 0.0005074852 325.55243 325.55243 1.325438e+08 1.325438e+08 1.3561407 1.3561407 40000 167.49313 167.49313 0.16910239 0.16910239 323.69968 323.69968 1.5526617e+08 1.5526617e+08 1.1522582 1.1522582 Loop time of 0.465526 on 1 procs for 1000 steps with 4000 atoms Performance: 185.596 ns/day, 0.129 hours/ns, 2148.107 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16868 | 0.16868 | 0.16868 | 0.0 | 36.23 Neigh | 0.11895 | 0.11895 | 0.11895 | 0.0 | 25.55 Comm | 0.0079591 | 0.0079591 | 0.0079591 | 0.0 | 1.71 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.15845 | 0.15845 | 0.15845 | 0.0 | 34.04 Other | | 0.01146 | | | 2.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 442 ave 442 max 442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 410 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410 Ave neighs/atom = 0.1025 Neighbor list builds = 52 Dangerous builds = 0 if "${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 155266173.854622 A^3 has become larger than 145722516.377902 A^3. Aborting calculation. Total wall time: 0:02:52