# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.373279646039009*${_u_distance} variable latticeconst_converted equal 4.373279646039009*1 lattice bcc ${latticeconst_converted} lattice bcc 4.37327964603901 Lattice spacing in x,y,z = 4.37328 4.37328 4.37328 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (43.7328 43.7328 43.7328) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.0203218 secs variable mass_converted equal 22.98977*${_u_mass} variable mass_converted equal 22.98977*1 # specify which KIM Model to use pair_style eim pair_coeff * * Li Na K Rb Cs F Cl Br I ./SM_259779394709_000-files/b'ffield_KIM.eim' Na Reading potential file ./SM_259779394709_000-files/b'ffield_KIM.eim' with DATE: 2010-08-31 mass 1 ${mass_converted} mass 1 22.98977 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 83641.4872647877 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 83641.4872647877/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 83641.4872647877/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 83641.4872647877/(1*1*${_u_distance}) variable V0_metal equal 83641.4872647877/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 83641.4872647877*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 83641.4872647877 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 9.4144 ghost atom cutoff = 9.4144 binsize = 4.7072, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -2184.6922 -2184.6922 -2265.6074 -2265.6074 313.15 313.15 83641.487 83641.487 1033.3015 1033.3015 1000 -2101.0929 -2101.0929 -2179.0567 -2179.0567 301.72806 301.72806 85408.436 85408.436 -343.12492 -343.12492 Loop time of 9.663 on 1 procs for 1000 steps with 2000 atoms Performance: 8.941 ns/day, 2.684 hours/ns, 103.488 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4537 | 9.4537 | 9.4537 | 0.0 | 97.83 Neigh | 0.011118 | 0.011118 | 0.011118 | 0.0 | 0.12 Comm | 0.044473 | 0.044473 | 0.044473 | 0.0 | 0.46 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14334 | 0.14334 | 0.14334 | 0.0 | 1.48 Other | | 0.01028 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69535 ave 69535 max 69535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69535 Ave neighs/atom = 34.7675 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -2101.0929 -2101.0929 -2179.0567 -2179.0567 301.72806 301.72806 85408.436 85408.436 -343.12492 -343.12492 2000 -2101.5129 -2101.5129 -2182.3061 -2182.3061 312.678 312.678 85109.689 85109.689 178.74097 178.74097 Loop time of 10.3119 on 1 procs for 1000 steps with 2000 atoms Performance: 8.379 ns/day, 2.864 hours/ns, 96.976 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.05 | 10.05 | 10.05 | 0.0 | 97.46 Neigh | 0.043149 | 0.043149 | 0.043149 | 0.0 | 0.42 Comm | 0.085298 | 0.085298 | 0.085298 | 0.0 | 0.83 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1028 | 0.1028 | 0.1028 | 0.0 | 1.00 Other | | 0.03038 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69951 ave 69951 max 69951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69951 Ave neighs/atom = 34.9755 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -2101.5129 -2101.5129 -2182.3061 -2182.3061 312.678 312.678 85109.689 85109.689 178.74097 178.74097 3000 -2101.7839 -2101.7839 -2183.3741 -2183.3741 315.76264 315.76264 85209.623 85209.623 -51.623681 -51.623681 Loop time of 10.601 on 1 procs for 1000 steps with 2000 atoms Performance: 8.150 ns/day, 2.945 hours/ns, 94.331 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.247 | 10.247 | 10.247 | 0.0 | 96.66 Neigh | 0.078847 | 0.078847 | 0.078847 | 0.0 | 0.74 Comm | 0.04515 | 0.04515 | 0.04515 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21995 | 0.21995 | 0.21995 | 0.0 | 2.07 Other | | 0.01038 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69425 ave 69425 max 69425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69425 Ave neighs/atom = 34.7125 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -2101.7839 -2101.7839 -2183.3741 -2183.3741 315.76264 315.76264 85209.623 85209.623 -51.623681 -51.623681 4000 -2101.2303 -2101.2303 -2180.3803 -2180.3803 306.31877 306.31877 85214.502 85214.502 -11.04748 -11.04748 Loop time of 10.7393 on 1 procs for 1000 steps with 2000 atoms Performance: 8.045 ns/day, 2.983 hours/ns, 93.116 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.453 | 10.453 | 10.453 | 0.0 | 97.34 Neigh | 0.085992 | 0.085992 | 0.085992 | 0.0 | 0.80 Comm | 0.025328 | 0.025328 | 0.025328 | 0.0 | 0.24 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.14422 | 0.14422 | 0.14422 | 0.0 | 1.34 Other | | 0.03055 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69802 ave 69802 max 69802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69802 Ave neighs/atom = 34.901 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -2101.2303 -2101.2303 -2180.3803 -2180.3803 306.31877 306.31877 85214.502 85214.502 -11.04748 -11.04748 5000 -2100.6516 -2100.6516 -2182.3213 -2182.3213 316.07015 316.07015 85076.564 85076.564 299.36832 299.36832 Loop time of 10.9857 on 1 procs for 1000 steps with 2000 atoms Performance: 7.865 ns/day, 3.052 hours/ns, 91.027 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.649 | 10.649 | 10.649 | 0.0 | 96.93 Neigh | 0.055477 | 0.055477 | 0.055477 | 0.0 | 0.50 Comm | 0.085392 | 0.085392 | 0.085392 | 0.0 | 0.78 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16533 | 0.16533 | 0.16533 | 0.0 | 1.50 Other | | 0.03052 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69468 ave 69468 max 69468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69468 Ave neighs/atom = 34.734 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 316.311075204404, Press = 8.94752635203643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -2100.6516 -2100.6516 -2182.3213 -2182.3213 316.07015 316.07015 85076.564 85076.564 299.36832 299.36832 6000 -2100.4024 -2100.4024 -2180.5922 -2180.5922 310.34272 310.34272 85533.04 85533.04 -605.13523 -605.13523 Loop time of 10.9543 on 1 procs for 1000 steps with 2000 atoms Performance: 7.887 ns/day, 3.043 hours/ns, 91.288 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.667 | 10.667 | 10.667 | 0.0 | 97.38 Neigh | 0.024518 | 0.024518 | 0.024518 | 0.0 | 0.22 Comm | 0.025126 | 0.025126 | 0.025126 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20724 | 0.20724 | 0.20724 | 0.0 | 1.89 Other | | 0.03046 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69219 ave 69219 max 69219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69219 Ave neighs/atom = 34.6095 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.79048033496, Press = 2.86668848619087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -2100.4024 -2100.4024 -2180.5922 -2180.5922 310.34272 310.34272 85533.04 85533.04 -605.13523 -605.13523 7000 -2104.3251 -2104.3251 -2184.5771 -2184.5771 310.58346 310.58346 84912.655 84912.655 530.77872 530.77872 Loop time of 10.8019 on 1 procs for 1000 steps with 2000 atoms Performance: 7.999 ns/day, 3.001 hours/ns, 92.576 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.492 | 10.492 | 10.492 | 0.0 | 97.13 Neigh | 0.10637 | 0.10637 | 0.10637 | 0.0 | 0.98 Comm | 0.045259 | 0.045259 | 0.045259 | 0.0 | 0.42 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14772 | 0.14772 | 0.14772 | 0.0 | 1.37 Other | | 0.01041 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69874 ave 69874 max 69874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69874 Ave neighs/atom = 34.937 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.894086754782, Press = 13.4750933543812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -2104.3251 -2104.3251 -2184.5771 -2184.5771 310.58346 310.58346 84912.655 84912.655 530.77872 530.77872 8000 -2099.6291 -2099.6291 -2182.8048 -2182.8048 321.89827 321.89827 85277.737 85277.737 -140.39025 -140.39025 Loop time of 11.0381 on 1 procs for 1000 steps with 2000 atoms Performance: 7.827 ns/day, 3.066 hours/ns, 90.595 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.709 | 10.709 | 10.709 | 0.0 | 97.02 Neigh | 0.066537 | 0.066537 | 0.066537 | 0.0 | 0.60 Comm | 0.065164 | 0.065164 | 0.065164 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18714 | 0.18714 | 0.18714 | 0.0 | 1.70 Other | | 0.01022 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69426 ave 69426 max 69426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69426 Ave neighs/atom = 34.713 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.551001308859, Press = -2.88829441809487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -2099.6291 -2099.6291 -2182.8048 -2182.8048 321.89827 321.89827 85277.737 85277.737 -140.39025 -140.39025 9000 -2103.9825 -2103.9825 -2183.6013 -2183.6013 308.13308 308.13308 85233.2 85233.2 -106.13047 -106.13047 Loop time of 10.2799 on 1 procs for 1000 steps with 2000 atoms Performance: 8.405 ns/day, 2.856 hours/ns, 97.277 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9952 | 9.9952 | 9.9952 | 0.0 | 97.23 Neigh | 0.061756 | 0.061756 | 0.061756 | 0.0 | 0.60 Comm | 0.025281 | 0.025281 | 0.025281 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14716 | 0.14716 | 0.14716 | 0.0 | 1.43 Other | | 0.05044 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69720 ave 69720 max 69720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69720 Ave neighs/atom = 34.86 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.312802952426, Press = 6.59713113505727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -2103.9825 -2103.9825 -2183.6013 -2183.6013 308.13308 308.13308 85233.2 85233.2 -106.13047 -106.13047 10000 -2098.7937 -2098.7937 -2182.0009 -2182.0009 322.0204 322.0204 85101.924 85101.924 278.99453 278.99453 Loop time of 10.3927 on 1 procs for 1000 steps with 2000 atoms Performance: 8.314 ns/day, 2.887 hours/ns, 96.222 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.041 | 10.041 | 10.041 | 0.0 | 96.61 Neigh | 0.048306 | 0.048306 | 0.048306 | 0.0 | 0.46 Comm | 0.025551 | 0.025551 | 0.025551 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26777 | 0.26777 | 0.26777 | 0.0 | 2.58 Other | | 0.01035 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69706 ave 69706 max 69706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69706 Ave neighs/atom = 34.853 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.501365784809, Press = 0.170667923479423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -2098.7937 -2098.7937 -2182.0009 -2182.0009 322.0204 322.0204 85101.924 85101.924 278.99453 278.99453 11000 -2101.6635 -2101.6635 -2182.7332 -2182.7332 313.74796 313.74796 85312.737 85312.737 -242.69439 -242.69439 Loop time of 10.6403 on 1 procs for 1000 steps with 2000 atoms Performance: 8.120 ns/day, 2.956 hours/ns, 93.983 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.315 | 10.315 | 10.315 | 0.0 | 96.94 Neigh | 0.023007 | 0.023007 | 0.023007 | 0.0 | 0.22 Comm | 0.065198 | 0.065198 | 0.065198 | 0.0 | 0.61 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18699 | 0.18699 | 0.18699 | 0.0 | 1.76 Other | | 0.05048 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69694 ave 69694 max 69694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69694 Ave neighs/atom = 34.847 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.58913801118, Press = 1.09977299239082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -2101.6635 -2101.6635 -2182.7332 -2182.7332 313.74796 313.74796 85312.737 85312.737 -242.69439 -242.69439 12000 -2099.4645 -2099.4645 -2181.0817 -2181.0817 315.86721 315.86721 85015.449 85015.449 398.30334 398.30334 Loop time of 10.6026 on 1 procs for 1000 steps with 2000 atoms Performance: 8.149 ns/day, 2.945 hours/ns, 94.317 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.295 | 10.295 | 10.295 | 0.0 | 97.09 Neigh | 0.025234 | 0.025234 | 0.025234 | 0.0 | 0.24 Comm | 0.065169 | 0.065169 | 0.065169 | 0.0 | 0.61 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.16719 | 0.16719 | 0.16719 | 0.0 | 1.58 Other | | 0.0504 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70034 ave 70034 max 70034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70034 Ave neighs/atom = 35.017 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.204379680587, Press = 3.35504514986658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -2099.4645 -2099.4645 -2181.0817 -2181.0817 315.86721 315.86721 85015.449 85015.449 398.30334 398.30334 13000 -2102.2562 -2102.2562 -2182.6566 -2182.6566 311.158 311.158 85273.703 85273.703 -194.16809 -194.16809 Loop time of 11.1854 on 1 procs for 1000 steps with 2000 atoms Performance: 7.724 ns/day, 3.107 hours/ns, 89.402 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.803 | 10.803 | 10.803 | 0.0 | 96.58 Neigh | 0.088214 | 0.088214 | 0.088214 | 0.0 | 0.79 Comm | 0.025632 | 0.025632 | 0.025632 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24784 | 0.24784 | 0.24784 | 0.0 | 2.22 Other | | 0.02045 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69007 ave 69007 max 69007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69007 Ave neighs/atom = 34.5035 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.201151943598, Press = -2.9309278395126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -2102.2562 -2102.2562 -2182.6566 -2182.6566 311.158 311.158 85273.703 85273.703 -194.16809 -194.16809 14000 -2100.6626 -2100.6626 -2182.3109 -2182.3109 315.98728 315.98728 85289.443 85289.443 -199.61811 -199.61811 Loop time of 10.7885 on 1 procs for 1000 steps with 2000 atoms Performance: 8.009 ns/day, 2.997 hours/ns, 92.692 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.52 | 10.52 | 10.52 | 0.0 | 97.51 Neigh | 0.045025 | 0.045025 | 0.045025 | 0.0 | 0.42 Comm | 0.065288 | 0.065288 | 0.065288 | 0.0 | 0.61 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1474 | 0.1474 | 0.1474 | 0.0 | 1.37 Other | | 0.0104 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69919 ave 69919 max 69919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69919 Ave neighs/atom = 34.9595 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.147744899321, Press = 2.92620965871156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -2100.6626 -2100.6626 -2182.3109 -2182.3109 315.98728 315.98728 85289.443 85289.443 -199.61811 -199.61811 15000 -2101.6532 -2101.6532 -2183.2896 -2183.2896 315.94126 315.94126 85083.642 85083.642 223.38566 223.38566 Loop time of 10.3511 on 1 procs for 1000 steps with 2000 atoms Performance: 8.347 ns/day, 2.875 hours/ns, 96.609 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9208 | 9.9208 | 9.9208 | 0.0 | 95.84 Neigh | 0.095666 | 0.095666 | 0.095666 | 0.0 | 0.92 Comm | 0.065768 | 0.065768 | 0.065768 | 0.0 | 0.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24821 | 0.24821 | 0.24821 | 0.0 | 2.40 Other | | 0.02059 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69652 ave 69652 max 69652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69652 Ave neighs/atom = 34.826 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.117511615679, Press = 0.227337259242277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -2101.6532 -2101.6532 -2183.2896 -2183.2896 315.94126 315.94126 85083.642 85083.642 223.38566 223.38566 16000 -2100.8584 -2100.8584 -2183.1493 -2183.1493 318.47427 318.47427 85358.404 85358.404 -309.71653 -309.71653 Loop time of 10.8229 on 1 procs for 1000 steps with 2000 atoms Performance: 7.983 ns/day, 3.006 hours/ns, 92.397 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.363 | 10.363 | 10.363 | 0.0 | 95.75 Neigh | 0.066302 | 0.066302 | 0.066302 | 0.0 | 0.61 Comm | 0.055221 | 0.055221 | 0.055221 | 0.0 | 0.51 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.328 | 0.328 | 0.328 | 0.0 | 3.03 Other | | 0.01043 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69405 ave 69405 max 69405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69405 Ave neighs/atom = 34.7025 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.052037654141, Press = 1.00923259950151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -2100.8584 -2100.8584 -2183.1493 -2183.1493 318.47427 318.47427 85358.404 85358.404 -309.71653 -309.71653 17000 -2100.7109 -2100.7109 -2182.7587 -2182.7587 317.53364 317.53364 85072.559 85072.559 214.1582 214.1582 Loop time of 10.5084 on 1 procs for 1000 steps with 2000 atoms Performance: 8.222 ns/day, 2.919 hours/ns, 95.162 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.23 | 10.23 | 10.23 | 0.0 | 97.35 Neigh | 0.024323 | 0.024323 | 0.024323 | 0.0 | 0.23 Comm | 0.076451 | 0.076451 | 0.076451 | 0.0 | 0.73 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14757 | 0.14757 | 0.14757 | 0.0 | 1.40 Other | | 0.03051 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69821 ave 69821 max 69821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69821 Ave neighs/atom = 34.9105 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.952242545281, Press = 0.804299476455982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -2100.7109 -2100.7109 -2182.7587 -2182.7587 317.53364 317.53364 85072.559 85072.559 214.1582 214.1582 18000 -2104.1458 -2104.1458 -2185.9499 -2185.9499 316.5904 316.5904 85330.677 85330.677 -339.62426 -339.62426 Loop time of 10.0934 on 1 procs for 1000 steps with 2000 atoms Performance: 8.560 ns/day, 2.804 hours/ns, 99.075 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7244 | 9.7244 | 9.7244 | 0.0 | 96.34 Neigh | 0.046718 | 0.046718 | 0.046718 | 0.0 | 0.46 Comm | 0.085112 | 0.085112 | 0.085112 | 0.0 | 0.84 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22676 | 0.22676 | 0.22676 | 0.0 | 2.25 Other | | 0.01037 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69494 ave 69494 max 69494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69494 Ave neighs/atom = 34.747 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.968857276885, Press = -0.211647336224599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -2104.1458 -2104.1458 -2185.9499 -2185.9499 316.5904 316.5904 85330.677 85330.677 -339.62426 -339.62426 19000 -2100.1272 -2100.1272 -2179.2447 -2179.2447 306.19263 306.19263 85143.546 85143.546 177.02045 177.02045 Loop time of 10.6875 on 1 procs for 1000 steps with 2000 atoms Performance: 8.084 ns/day, 2.969 hours/ns, 93.567 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.456 | 10.456 | 10.456 | 0.0 | 97.84 Neigh | 0.028551 | 0.028551 | 0.028551 | 0.0 | 0.27 Comm | 0.045288 | 0.045288 | 0.045288 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12698 | 0.12698 | 0.12698 | 0.0 | 1.19 Other | | 0.03038 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69984 ave 69984 max 69984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69984 Ave neighs/atom = 34.992 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.938076186621, Press = 2.18835264288768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -2100.1272 -2100.1272 -2179.2447 -2179.2447 306.19263 306.19263 85143.546 85143.546 177.02045 177.02045 20000 -2104.911 -2104.911 -2183.8417 -2183.8417 305.46987 305.46987 85067.921 85067.921 178.98317 178.98317 Loop time of 10.5314 on 1 procs for 1000 steps with 2000 atoms Performance: 8.204 ns/day, 2.925 hours/ns, 94.954 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.203 | 10.203 | 10.203 | 0.0 | 96.88 Neigh | 0.046075 | 0.046075 | 0.046075 | 0.0 | 0.44 Comm | 0.045206 | 0.045206 | 0.045206 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18673 | 0.18673 | 0.18673 | 0.0 | 1.77 Other | | 0.05037 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69494 ave 69494 max 69494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69494 Ave neighs/atom = 34.747 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.716981393444, Press = -0.666871890375345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -2104.911 -2104.911 -2183.8417 -2183.8417 305.46987 305.46987 85067.921 85067.921 178.98317 178.98317 21000 -2099.836 -2099.836 -2179.6396 -2179.6396 308.84834 308.84834 85376.824 85376.824 -305.84652 -305.84652 Loop time of 9.72568 on 1 procs for 1000 steps with 2000 atoms Performance: 8.884 ns/day, 2.702 hours/ns, 102.821 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4381 | 9.4381 | 9.4381 | 0.0 | 97.04 Neigh | 0.08543 | 0.08543 | 0.08543 | 0.0 | 0.88 Comm | 0.045282 | 0.045282 | 0.045282 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1466 | 0.1466 | 0.1466 | 0.0 | 1.51 Other | | 0.01022 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69616 ave 69616 max 69616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69616 Ave neighs/atom = 34.808 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.657247770282, Press = 0.911344764020852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -2099.836 -2099.836 -2179.6396 -2179.6396 308.84834 308.84834 85376.824 85376.824 -305.84652 -305.84652 22000 -2100.4339 -2100.4339 -2183.0341 -2183.0341 319.6712 319.6712 85070.978 85070.978 258.21226 258.21226 Loop time of 11.1804 on 1 procs for 1000 steps with 2000 atoms Performance: 7.728 ns/day, 3.106 hours/ns, 89.442 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.851 | 10.851 | 10.851 | 0.0 | 97.05 Neigh | 0.045561 | 0.045561 | 0.045561 | 0.0 | 0.41 Comm | 0.065621 | 0.065621 | 0.065621 | 0.0 | 0.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20772 | 0.20772 | 0.20772 | 0.0 | 1.86 Other | | 0.01049 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69786 ave 69786 max 69786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69786 Ave neighs/atom = 34.893 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.584506156513, Press = 0.723927071363272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -2100.4339 -2100.4339 -2183.0341 -2183.0341 319.6712 319.6712 85070.978 85070.978 258.21226 258.21226 23000 -2100.7857 -2100.7857 -2183.0297 -2183.0297 318.29305 318.29305 85249.26 85249.26 -96.287258 -96.287258 Loop time of 10.7885 on 1 procs for 1000 steps with 2000 atoms Performance: 8.009 ns/day, 2.997 hours/ns, 92.691 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.563 | 10.563 | 10.563 | 0.0 | 97.91 Neigh | 0.081917 | 0.081917 | 0.081917 | 0.0 | 0.76 Comm | 0.025203 | 0.025203 | 0.025203 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.087424 | 0.087424 | 0.087424 | 0.0 | 0.81 Other | | 0.03048 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69511 ave 69511 max 69511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69511 Ave neighs/atom = 34.7555 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.597250253852, Press = 0.18730734171046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -2100.7857 -2100.7857 -2183.0297 -2183.0297 318.29305 318.29305 85249.26 85249.26 -96.287258 -96.287258 24000 -2099.8583 -2099.8583 -2179.7631 -2179.7631 309.24004 309.24004 85158.225 85158.225 144.79937 144.79937 Loop time of 11.2339 on 1 procs for 1000 steps with 2000 atoms Performance: 7.691 ns/day, 3.121 hours/ns, 89.016 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.906 | 10.906 | 10.906 | 0.0 | 97.08 Neigh | 0.044424 | 0.044424 | 0.044424 | 0.0 | 0.40 Comm | 0.045297 | 0.045297 | 0.045297 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22803 | 0.22803 | 0.22803 | 0.0 | 2.03 Other | | 0.01051 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69860 ave 69860 max 69860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69860 Ave neighs/atom = 34.93 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.786434269705, Press = 0.561153723818379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -2099.8583 -2099.8583 -2179.7631 -2179.7631 309.24004 309.24004 85158.225 85158.225 144.79937 144.79937 25000 -2102.0197 -2102.0197 -2181.7592 -2181.7592 308.60034 308.60034 85257.689 85257.689 -134.92343 -134.92343 Loop time of 10.545 on 1 procs for 1000 steps with 2000 atoms Performance: 8.193 ns/day, 2.929 hours/ns, 94.832 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.208 | 10.208 | 10.208 | 0.0 | 96.80 Neigh | 0.045171 | 0.045171 | 0.045171 | 0.0 | 0.43 Comm | 0.085181 | 0.085181 | 0.085181 | 0.0 | 0.81 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1965 | 0.1965 | 0.1965 | 0.0 | 1.86 Other | | 0.01044 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69512 ave 69512 max 69512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69512 Ave neighs/atom = 34.756 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.856581409705, Press = 0.139530968374117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -2102.0197 -2102.0197 -2181.7592 -2181.7592 308.60034 308.60034 85257.689 85257.689 -134.92343 -134.92343 26000 -2103.3157 -2103.3157 -2183.2341 -2183.2341 309.29262 309.29262 85105.784 85105.784 190.04025 190.04025 Loop time of 10.4157 on 1 procs for 1000 steps with 2000 atoms Performance: 8.295 ns/day, 2.893 hours/ns, 96.008 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.169 | 10.169 | 10.169 | 0.0 | 97.63 Neigh | 0.065079 | 0.065079 | 0.065079 | 0.0 | 0.62 Comm | 0.025071 | 0.025071 | 0.025071 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14659 | 0.14659 | 0.14659 | 0.0 | 1.41 Other | | 0.01022 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69964 ave 69964 max 69964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69964 Ave neighs/atom = 34.982 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.83439574399, Press = 1.49864804868121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -2103.3157 -2103.3157 -2183.2341 -2183.2341 309.29262 309.29262 85105.784 85105.784 190.04025 190.04025 27000 -2099.6376 -2099.6376 -2183.2491 -2183.2491 323.58521 323.58521 85137.051 85137.051 152.10614 152.10614 Loop time of 10.4962 on 1 procs for 1000 steps with 2000 atoms Performance: 8.232 ns/day, 2.916 hours/ns, 95.273 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.126 | 10.126 | 10.126 | 0.0 | 96.48 Neigh | 0.066234 | 0.066234 | 0.066234 | 0.0 | 0.63 Comm | 0.085394 | 0.085394 | 0.085394 | 0.0 | 0.81 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.20779 | 0.20779 | 0.20779 | 0.0 | 1.98 Other | | 0.01034 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69258 ave 69258 max 69258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69258 Ave neighs/atom = 34.629 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.732070792972, Press = -1.01090544545177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -2099.6376 -2099.6376 -2183.2491 -2183.2491 323.58521 323.58521 85137.051 85137.051 152.10614 152.10614 28000 -2100.7095 -2100.7095 -2182.856 -2182.856 317.91533 317.91533 85356.284 85356.284 -289.51542 -289.51542 Loop time of 11.0562 on 1 procs for 1000 steps with 2000 atoms Performance: 7.815 ns/day, 3.071 hours/ns, 90.447 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.689 | 10.689 | 10.689 | 0.0 | 96.68 Neigh | 0.044277 | 0.044277 | 0.044277 | 0.0 | 0.40 Comm | 0.065295 | 0.065295 | 0.065295 | 0.0 | 0.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24694 | 0.24694 | 0.24694 | 0.0 | 2.23 Other | | 0.01031 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69562 ave 69562 max 69562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69562 Ave neighs/atom = 34.781 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.788731248064, Press = 0.903961901479962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -2100.7095 -2100.7095 -2182.856 -2182.856 317.91533 317.91533 85356.284 85356.284 -289.51542 -289.51542 29000 -2102.5829 -2102.5829 -2183.8869 -2183.8869 314.65488 314.65488 85050.746 85050.746 257.12783 257.12783 Loop time of 10.8078 on 1 procs for 1000 steps with 2000 atoms Performance: 7.994 ns/day, 3.002 hours/ns, 92.526 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.495 | 10.495 | 10.495 | 0.0 | 97.11 Neigh | 0.10894 | 0.10894 | 0.10894 | 0.0 | 1.01 Comm | 0.045473 | 0.045473 | 0.045473 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14794 | 0.14794 | 0.14794 | 0.0 | 1.37 Other | | 0.01039 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69727 ave 69727 max 69727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69727 Ave neighs/atom = 34.8635 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.810084496683, Press = 0.37433924220934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -2102.5829 -2102.5829 -2183.8869 -2183.8869 314.65488 314.65488 85050.746 85050.746 257.12783 257.12783 30000 -2102.327 -2102.327 -2183.3511 -2183.3511 313.57159 313.57159 85289.475 85289.475 -232.41396 -232.41396 Loop time of 10.483 on 1 procs for 1000 steps with 2000 atoms Performance: 8.242 ns/day, 2.912 hours/ns, 95.392 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.022 | 10.022 | 10.022 | 0.0 | 95.61 Neigh | 0.10725 | 0.10725 | 0.10725 | 0.0 | 1.02 Comm | 0.10549 | 0.10549 | 0.10549 | 0.0 | 1.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1874 | 0.1874 | 0.1874 | 0.0 | 1.79 Other | | 0.06047 | | | 0.58 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69498 ave 69498 max 69498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69498 Ave neighs/atom = 34.749 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.689770398864, Press = 0.014586487248199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -2102.327 -2102.327 -2183.3511 -2183.3511 313.57159 313.57159 85289.475 85289.475 -232.41396 -232.41396 31000 -2097.6293 -2097.6293 -2181.1349 -2181.1349 323.17514 323.17514 85175.116 85175.116 97.460345 97.460345 Loop time of 11.1811 on 1 procs for 1000 steps with 2000 atoms Performance: 7.727 ns/day, 3.106 hours/ns, 89.437 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.956 | 10.956 | 10.956 | 0.0 | 97.99 Neigh | 0.051847 | 0.051847 | 0.051847 | 0.0 | 0.46 Comm | 0.045308 | 0.045308 | 0.045308 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.11765 | 0.11765 | 0.11765 | 0.0 | 1.05 Other | | 0.01035 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69987 ave 69987 max 69987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69987 Ave neighs/atom = 34.9935 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.767655569157, Press = 0.866224262726416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -2097.6293 -2097.6293 -2181.1349 -2181.1349 323.17514 323.17514 85175.116 85175.116 97.460345 97.460345 32000 -2101.5943 -2101.5943 -2182.5524 -2182.5524 313.31637 313.31637 85150.009 85150.009 98.329582 98.329582 Loop time of 10.8165 on 1 procs for 1000 steps with 2000 atoms Performance: 7.988 ns/day, 3.005 hours/ns, 92.452 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.545 | 10.545 | 10.545 | 0.0 | 97.49 Neigh | 0.046457 | 0.046457 | 0.046457 | 0.0 | 0.43 Comm | 0.025186 | 0.025186 | 0.025186 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18995 | 0.18995 | 0.18995 | 0.0 | 1.76 Other | | 0.01033 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69204 ave 69204 max 69204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69204 Ave neighs/atom = 34.602 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.793223977544, Press = -0.714657150126872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -2101.5943 -2101.5943 -2182.5524 -2182.5524 313.31637 313.31637 85150.009 85150.009 98.329582 98.329582 33000 -2105.3823 -2105.3823 -2184.2156 -2184.2156 305.09278 305.09278 85358.096 85358.096 -444.63986 -444.63986 Loop time of 10.5986 on 1 procs for 1000 steps with 2000 atoms Performance: 8.152 ns/day, 2.944 hours/ns, 94.352 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.235 | 10.235 | 10.235 | 0.0 | 96.57 Neigh | 0.050262 | 0.050262 | 0.050262 | 0.0 | 0.47 Comm | 0.10187 | 0.10187 | 0.10187 | 0.0 | 0.96 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2008 | 0.2008 | 0.2008 | 0.0 | 1.89 Other | | 0.01038 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69439 ave 69439 max 69439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69439 Ave neighs/atom = 34.7195 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.821421662703, Press = 1.02750380358156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -2105.3823 -2105.3823 -2184.2156 -2184.2156 305.09278 305.09278 85358.096 85358.096 -444.63986 -444.63986 34000 -2099.7493 -2099.7493 -2181.5035 -2181.5035 316.39753 316.39753 85034.22 85034.22 359.71905 359.71905 Loop time of 10.7087 on 1 procs for 1000 steps with 2000 atoms Performance: 8.068 ns/day, 2.975 hours/ns, 93.382 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.409 | 10.409 | 10.409 | 0.0 | 97.20 Neigh | 0.045667 | 0.045667 | 0.045667 | 0.0 | 0.43 Comm | 0.045606 | 0.045606 | 0.045606 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19796 | 0.19796 | 0.19796 | 0.0 | 1.85 Other | | 0.01054 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69745 ave 69745 max 69745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69745 Ave neighs/atom = 34.8725 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.78681908069, Press = 0.164012407278146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -2099.7493 -2099.7493 -2181.5035 -2181.5035 316.39753 316.39753 85034.22 85034.22 359.71905 359.71905 35000 -2104.2193 -2104.2193 -2183.5767 -2183.5767 307.12143 307.12143 85261.25 85261.25 -167.83549 -167.83549 Loop time of 10.4513 on 1 procs for 1000 steps with 2000 atoms Performance: 8.267 ns/day, 2.903 hours/ns, 95.682 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.134 | 10.134 | 10.134 | 0.0 | 96.96 Neigh | 0.064009 | 0.064009 | 0.064009 | 0.0 | 0.61 Comm | 0.045402 | 0.045402 | 0.045402 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17742 | 0.17742 | 0.17742 | 0.0 | 1.70 Other | | 0.03058 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69918 ave 69918 max 69918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69918 Ave neighs/atom = 34.959 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.725885719129, Press = 0.337081540330226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -2104.2193 -2104.2193 -2183.5767 -2183.5767 307.12143 307.12143 85261.25 85261.25 -167.83549 -167.83549 36000 -2101.0388 -2101.0388 -2182.6247 -2182.6247 315.74608 315.74608 85099.918 85099.918 214.3818 214.3818 Loop time of 10.1065 on 1 procs for 1000 steps with 2000 atoms Performance: 8.549 ns/day, 2.807 hours/ns, 98.947 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8394 | 9.8394 | 9.8394 | 0.0 | 97.36 Neigh | 0.043505 | 0.043505 | 0.043505 | 0.0 | 0.43 Comm | 0.025243 | 0.025243 | 0.025243 | 0.0 | 0.25 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16786 | 0.16786 | 0.16786 | 0.0 | 1.66 Other | | 0.03039 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69895 ave 69895 max 69895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69895 Ave neighs/atom = 34.9475 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.735844623215, Press = 0.539246475148022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -2101.0388 -2101.0388 -2182.6247 -2182.6247 315.74608 315.74608 85099.918 85099.918 214.3818 214.3818 37000 -2101.9982 -2101.9982 -2183.4748 -2183.4748 315.32278 315.32278 85241.884 85241.884 -103.80656 -103.80656 Loop time of 9.83551 on 1 procs for 1000 steps with 2000 atoms Performance: 8.784 ns/day, 2.732 hours/ns, 101.672 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4852 | 9.4852 | 9.4852 | 0.0 | 96.44 Neigh | 0.083227 | 0.083227 | 0.083227 | 0.0 | 0.85 Comm | 0.067895 | 0.067895 | 0.067895 | 0.0 | 0.69 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16852 | 0.16852 | 0.16852 | 0.0 | 1.71 Other | | 0.03061 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69388 ave 69388 max 69388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69388 Ave neighs/atom = 34.694 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.778509039742, Press = -0.185595165020813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -2101.9982 -2101.9982 -2183.4748 -2183.4748 315.32278 315.32278 85241.884 85241.884 -103.80656 -103.80656 38000 -2103.882 -2103.882 -2181.9991 -2181.9991 302.32135 302.32135 85273.272 85273.272 -164.00274 -164.00274 Loop time of 10.5615 on 1 procs for 1000 steps with 2000 atoms Performance: 8.181 ns/day, 2.934 hours/ns, 94.684 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.213 | 10.213 | 10.213 | 0.0 | 96.70 Neigh | 0.10586 | 0.10586 | 0.10586 | 0.0 | 1.00 Comm | 0.045251 | 0.045251 | 0.045251 | 0.0 | 0.43 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.16715 | 0.16715 | 0.16715 | 0.0 | 1.58 Other | | 0.03047 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69716 ave 69716 max 69716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69716 Ave neighs/atom = 34.858 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.724759741235, Press = 0.922060890068489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -2103.882 -2103.882 -2181.9991 -2181.9991 302.32135 302.32135 85273.272 85273.272 -164.00274 -164.00274 39000 -2100.6876 -2100.6876 -2182.5774 -2182.5774 316.92199 316.92199 84892.24 84892.24 623.07618 623.07618 Loop time of 10.2585 on 1 procs for 1000 steps with 2000 atoms Performance: 8.422 ns/day, 2.850 hours/ns, 97.480 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.849 | 9.849 | 9.849 | 0.0 | 96.01 Neigh | 0.065733 | 0.065733 | 0.065733 | 0.0 | 0.64 Comm | 0.10533 | 0.10533 | 0.10533 | 0.0 | 1.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.22802 | 0.22802 | 0.22802 | 0.0 | 2.22 Other | | 0.01032 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69557 ave 69557 max 69557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69557 Ave neighs/atom = 34.7785 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.714590875613, Press = -0.0520885217735904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -2100.6876 -2100.6876 -2182.5774 -2182.5774 316.92199 316.92199 84892.24 84892.24 623.07618 623.07618 40000 -2101.591 -2101.591 -2182.9706 -2182.9706 314.94746 314.94746 85628.814 85628.814 -863.6147 -863.6147 Loop time of 10.0937 on 1 procs for 1000 steps with 2000 atoms Performance: 8.560 ns/day, 2.804 hours/ns, 99.071 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7815 | 9.7815 | 9.7815 | 0.0 | 96.91 Neigh | 0.024796 | 0.024796 | 0.024796 | 0.0 | 0.25 Comm | 0.025218 | 0.025218 | 0.025218 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21166 | 0.21166 | 0.21166 | 0.0 | 2.10 Other | | 0.0505 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69525 ave 69525 max 69525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69525 Ave neighs/atom = 34.7625 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.688401112701, Press = 0.0876125232956452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -2101.591 -2101.591 -2182.9706 -2182.9706 314.94746 314.94746 85628.814 85628.814 -863.6147 -863.6147 41000 -2103.6726 -2103.6726 -2185.8071 -2185.8071 317.86893 317.86893 85025.723 85025.723 295.40198 295.40198 Loop time of 9.36022 on 1 procs for 1000 steps with 2000 atoms Performance: 9.231 ns/day, 2.600 hours/ns, 106.835 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1414 | 9.1414 | 9.1414 | 0.0 | 97.66 Neigh | 0.026412 | 0.026412 | 0.026412 | 0.0 | 0.28 Comm | 0.045364 | 0.045364 | 0.045364 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13664 | 0.13664 | 0.13664 | 0.0 | 1.46 Other | | 0.01036 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69686 ave 69686 max 69686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69686 Ave neighs/atom = 34.843 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.757732304218, Press = 0.626511255080418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -2103.6726 -2103.6726 -2185.8071 -2185.8071 317.86893 317.86893 85025.723 85025.723 295.40198 295.40198 42000 -2101.1267 -2101.1267 -2181.3544 -2181.3544 310.48949 310.48949 85214.219 85214.219 18.229544 18.229544 Loop time of 10.0206 on 1 procs for 1000 steps with 2000 atoms Performance: 8.622 ns/day, 2.783 hours/ns, 99.795 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6528 | 9.6528 | 9.6528 | 0.0 | 96.33 Neigh | 0.064264 | 0.064264 | 0.064264 | 0.0 | 0.64 Comm | 0.045399 | 0.045399 | 0.045399 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2476 | 0.2476 | 0.2476 | 0.0 | 2.47 Other | | 0.01047 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69507 ave 69507 max 69507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69507 Ave neighs/atom = 34.7535 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.749368425103, Press = -0.0141281637465497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -2101.1267 -2101.1267 -2181.3544 -2181.3544 310.48949 310.48949 85214.219 85214.219 18.229544 18.229544 43000 -2100.981 -2100.981 -2183.1226 -2183.1226 317.89646 317.89646 85270.872 85270.872 -170.37567 -170.37567 Loop time of 10.8112 on 1 procs for 1000 steps with 2000 atoms Performance: 7.992 ns/day, 3.003 hours/ns, 92.496 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.444 | 10.444 | 10.444 | 0.0 | 96.60 Neigh | 0.084693 | 0.084693 | 0.084693 | 0.0 | 0.78 Comm | 0.025121 | 0.025121 | 0.025121 | 0.0 | 0.23 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22739 | 0.22739 | 0.22739 | 0.0 | 2.10 Other | | 0.03034 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69810 ave 69810 max 69810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69810 Ave neighs/atom = 34.905 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.760183395065, Press = 0.580617274838074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -2100.981 -2100.981 -2183.1226 -2183.1226 317.89646 317.89646 85270.872 85270.872 -170.37567 -170.37567 44000 -2099.7121 -2099.7121 -2181.8586 -2181.8586 317.9156 317.9156 84992.792 84992.792 473.90062 473.90062 Loop time of 10.4035 on 1 procs for 1000 steps with 2000 atoms Performance: 8.305 ns/day, 2.890 hours/ns, 96.121 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.066 | 10.066 | 10.066 | 0.0 | 96.76 Neigh | 0.043832 | 0.043832 | 0.043832 | 0.0 | 0.42 Comm | 0.045206 | 0.045206 | 0.045206 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21753 | 0.21753 | 0.21753 | 0.0 | 2.09 Other | | 0.03045 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69683 ave 69683 max 69683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69683 Ave neighs/atom = 34.8415 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.706602614728, Press = 0.243680061042157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -2099.7121 -2099.7121 -2181.8586 -2181.8586 317.9156 317.9156 84992.792 84992.792 473.90062 473.90062 45000 -2103.6131 -2103.6131 -2183.3339 -2183.3339 308.52764 308.52764 85555.48 85555.48 -757.96739 -757.96739 Loop time of 10.4416 on 1 procs for 1000 steps with 2000 atoms Performance: 8.275 ns/day, 2.900 hours/ns, 95.770 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.133 | 10.133 | 10.133 | 0.0 | 97.04 Neigh | 0.024763 | 0.024763 | 0.024763 | 0.0 | 0.24 Comm | 0.045378 | 0.045378 | 0.045378 | 0.0 | 0.43 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22826 | 0.22826 | 0.22826 | 0.0 | 2.19 Other | | 0.01064 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69548 ave 69548 max 69548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69548 Ave neighs/atom = 34.774 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.68455232027, Press = -0.247839944375613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -2103.6131 -2103.6131 -2183.3339 -2183.3339 308.52764 308.52764 85555.48 85555.48 -757.96739 -757.96739 46000 -2099.129 -2099.129 -2181.9889 -2181.9889 320.67623 320.67623 85148.681 85148.681 148.52287 148.52287 Loop time of 9.66095 on 1 procs for 1000 steps with 2000 atoms Performance: 8.943 ns/day, 2.684 hours/ns, 103.510 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3119 | 9.3119 | 9.3119 | 0.0 | 96.39 Neigh | 0.065795 | 0.065795 | 0.065795 | 0.0 | 0.68 Comm | 0.085205 | 0.085205 | 0.085205 | 0.0 | 0.88 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18754 | 0.18754 | 0.18754 | 0.0 | 1.94 Other | | 0.01053 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69730 ave 69730 max 69730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69730 Ave neighs/atom = 34.865 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.732550685784, Press = 0.676448330328284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -2099.129 -2099.129 -2181.9889 -2181.9889 320.67623 320.67623 85148.681 85148.681 148.52287 148.52287 47000 -2100.8168 -2100.8168 -2181.8156 -2181.8156 313.47389 313.47389 85203.073 85203.073 10.040784 10.040784 Loop time of 10.2315 on 1 procs for 1000 steps with 2000 atoms Performance: 8.445 ns/day, 2.842 hours/ns, 97.737 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.901 | 9.901 | 9.901 | 0.0 | 96.77 Neigh | 0.086312 | 0.086312 | 0.086312 | 0.0 | 0.84 Comm | 0.065414 | 0.065414 | 0.065414 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1482 | 0.1482 | 0.1482 | 0.0 | 1.45 Other | | 0.03052 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69646 ave 69646 max 69646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69646 Ave neighs/atom = 34.823 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.812642053451, Press = 0.200463956621827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -2100.8168 -2100.8168 -2181.8156 -2181.8156 313.47389 313.47389 85203.073 85203.073 10.040784 10.040784 48000 -2105.7616 -2105.7616 -2182.9998 -2182.9998 298.91955 298.91955 85194.017 85194.017 -40.600704 -40.600704 Loop time of 9.26952 on 1 procs for 1000 steps with 2000 atoms Performance: 9.321 ns/day, 2.575 hours/ns, 107.880 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9708 | 8.9708 | 8.9708 | 0.0 | 96.78 Neigh | 0.045844 | 0.045844 | 0.045844 | 0.0 | 0.49 Comm | 0.045107 | 0.045107 | 0.045107 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19735 | 0.19735 | 0.19735 | 0.0 | 2.13 Other | | 0.01043 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69359 ave 69359 max 69359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69359 Ave neighs/atom = 34.6795 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.784442217302, Press = 0.320875048418985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -2105.7616 -2105.7616 -2182.9998 -2182.9998 298.91955 298.91955 85194.017 85194.017 -40.600704 -40.600704 49000 -2100.6009 -2100.6009 -2183.2777 -2183.2777 319.96772 319.96772 85139.696 85139.696 136.76356 136.76356 Loop time of 9.04296 on 1 procs for 1000 steps with 2000 atoms Performance: 9.554 ns/day, 2.512 hours/ns, 110.583 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7351 | 8.7351 | 8.7351 | 0.0 | 96.60 Neigh | 0.066441 | 0.066441 | 0.066441 | 0.0 | 0.73 Comm | 0.045034 | 0.045034 | 0.045034 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18605 | 0.18605 | 0.18605 | 0.0 | 2.06 Other | | 0.01034 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69480 ave 69480 max 69480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69480 Ave neighs/atom = 34.74 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.746644612369, Press = 0.343277130541962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -2100.6009 -2100.6009 -2183.2777 -2183.2777 319.96772 319.96772 85139.696 85139.696 136.76356 136.76356 50000 -2103.1514 -2103.1514 -2183.232 -2183.232 309.92019 309.92019 85252.984 85252.984 -143.76997 -143.76997 Loop time of 9.07358 on 1 procs for 1000 steps with 2000 atoms Performance: 9.522 ns/day, 2.520 hours/ns, 110.210 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.76 | 8.76 | 8.76 | 0.0 | 96.54 Neigh | 0.041996 | 0.041996 | 0.041996 | 0.0 | 0.46 Comm | 0.064799 | 0.064799 | 0.064799 | 0.0 | 0.71 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19627 | 0.19627 | 0.19627 | 0.0 | 2.16 Other | | 0.0105 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69650 ave 69650 max 69650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69650 Ave neighs/atom = 34.825 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.747197689753, Press = 0.0692475822260847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -2103.1514 -2103.1514 -2183.232 -2183.232 309.92019 309.92019 85252.984 85252.984 -143.76997 -143.76997 51000 -2099.0654 -2099.0654 -2180.675 -2180.675 315.83771 315.83771 85217.359 85217.359 21.89665 21.89665 Loop time of 9.26788 on 1 procs for 1000 steps with 2000 atoms Performance: 9.323 ns/day, 2.574 hours/ns, 107.900 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9594 | 8.9594 | 8.9594 | 0.0 | 96.67 Neigh | 0.085741 | 0.085741 | 0.085741 | 0.0 | 0.93 Comm | 0.065147 | 0.065147 | 0.065147 | 0.0 | 0.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14733 | 0.14733 | 0.14733 | 0.0 | 1.59 Other | | 0.01028 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69913 ave 69913 max 69913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69913 Ave neighs/atom = 34.9565 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.762422706333, Press = 0.540874575541064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -2099.0654 -2099.0654 -2180.675 -2180.675 315.83771 315.83771 85217.359 85217.359 21.89665 21.89665 52000 -2103.2539 -2103.2539 -2184.7176 -2184.7176 315.27291 315.27291 85065.297 85065.297 217.31094 217.31094 Loop time of 9.29287 on 1 procs for 1000 steps with 2000 atoms Performance: 9.297 ns/day, 2.581 hours/ns, 107.609 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9433 | 8.9433 | 8.9433 | 0.0 | 96.24 Neigh | 0.046023 | 0.046023 | 0.046023 | 0.0 | 0.50 Comm | 0.085343 | 0.085343 | 0.085343 | 0.0 | 0.92 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.16763 | 0.16763 | 0.16763 | 0.0 | 1.80 Other | | 0.05056 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69379 ave 69379 max 69379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69379 Ave neighs/atom = 34.6895 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.771671347385, Press = -0.131335468570006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -2103.2539 -2103.2539 -2184.7176 -2184.7176 315.27291 315.27291 85065.297 85065.297 217.31094 217.31094 53000 -2099.1433 -2099.1433 -2179.4036 -2179.4036 310.61574 310.61574 85463.659 85463.659 -457.62334 -457.62334 Loop time of 9.12867 on 1 procs for 1000 steps with 2000 atoms Performance: 9.465 ns/day, 2.536 hours/ns, 109.545 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7625 | 8.7625 | 8.7625 | 0.0 | 95.99 Neigh | 0.084342 | 0.084342 | 0.084342 | 0.0 | 0.92 Comm | 0.085007 | 0.085007 | 0.085007 | 0.0 | 0.93 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18645 | 0.18645 | 0.18645 | 0.0 | 2.04 Other | | 0.01038 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69764 ave 69764 max 69764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69764 Ave neighs/atom = 34.882 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.81545312479, Press = 0.5408635180524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -2099.1433 -2099.1433 -2179.4036 -2179.4036 310.61574 310.61574 85463.659 85463.659 -457.62334 -457.62334 54000 -2099.3919 -2099.3919 -2179.9549 -2179.9549 311.78744 311.78744 84948.884 84948.884 587.58106 587.58106 Loop time of 9.11855 on 1 procs for 1000 steps with 2000 atoms Performance: 9.475 ns/day, 2.533 hours/ns, 109.667 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.81 | 8.81 | 8.81 | 0.0 | 96.62 Neigh | 0.066501 | 0.066501 | 0.066501 | 0.0 | 0.73 Comm | 0.044988 | 0.044988 | 0.044988 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1869 | 0.1869 | 0.1869 | 0.0 | 2.05 Other | | 0.01011 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69647 ave 69647 max 69647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69647 Ave neighs/atom = 34.8235 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.810855176291, Press = 0.308416583183657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -2099.3919 -2099.3919 -2179.9549 -2179.9549 311.78744 311.78744 84948.884 84948.884 587.58106 587.58106 55000 -2102.1632 -2102.1632 -2182.0835 -2182.0835 309.29963 309.29963 85362.754 85362.754 -321.63651 -321.63651 Loop time of 9.1484 on 1 procs for 1000 steps with 2000 atoms Performance: 9.444 ns/day, 2.541 hours/ns, 109.309 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8396 | 8.8396 | 8.8396 | 0.0 | 96.62 Neigh | 0.026963 | 0.026963 | 0.026963 | 0.0 | 0.29 Comm | 0.025039 | 0.025039 | 0.025039 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24641 | 0.24641 | 0.24641 | 0.0 | 2.69 Other | | 0.01036 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69521 ave 69521 max 69521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69521 Ave neighs/atom = 34.7605 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.858961359846, Press = 0.128680205343288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -2102.1632 -2102.1632 -2182.0835 -2182.0835 309.29963 309.29963 85362.754 85362.754 -321.63651 -321.63651 56000 -2098.3865 -2098.3865 -2181.899 -2181.899 323.20184 323.20184 85259.836 85259.836 -46.988155 -46.988155 Loop time of 8.29757 on 1 procs for 1000 steps with 2000 atoms Performance: 10.413 ns/day, 2.305 hours/ns, 120.517 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8699 | 7.8699 | 7.8699 | 0.0 | 94.85 Neigh | 0.065187 | 0.065187 | 0.065187 | 0.0 | 0.79 Comm | 0.045111 | 0.045111 | 0.045111 | 0.0 | 0.54 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.28696 | 0.28696 | 0.28696 | 0.0 | 3.46 Other | | 0.0304 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69632 ave 69632 max 69632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69632 Ave neighs/atom = 34.816 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.914887605705, Press = 0.37015611111922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -2098.3865 -2098.3865 -2181.899 -2181.899 323.20184 323.20184 85259.836 85259.836 -46.988155 -46.988155 57000 -2103.147 -2103.147 -2183.7499 -2183.7499 311.94171 311.94171 85139.528 85139.528 102.37427 102.37427 Loop time of 8.73513 on 1 procs for 1000 steps with 2000 atoms Performance: 9.891 ns/day, 2.426 hours/ns, 114.480 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5274 | 8.5274 | 8.5274 | 0.0 | 97.62 Neigh | 0.024146 | 0.024146 | 0.024146 | 0.0 | 0.28 Comm | 0.046396 | 0.046396 | 0.046396 | 0.0 | 0.53 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10685 | 0.10685 | 0.10685 | 0.0 | 1.22 Other | | 0.03032 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69615 ave 69615 max 69615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69615 Ave neighs/atom = 34.8075 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.920829744139, Press = 0.153248777459498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -2103.147 -2103.147 -2183.7499 -2183.7499 311.94171 311.94171 85139.528 85139.528 102.37427 102.37427 58000 -2098.0331 -2098.0331 -2181.0647 -2181.0647 321.34086 321.34086 85324.379 85324.379 -169.98444 -169.98444 Loop time of 8.77979 on 1 procs for 1000 steps with 2000 atoms Performance: 9.841 ns/day, 2.439 hours/ns, 113.898 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4849 | 8.4849 | 8.4849 | 0.0 | 96.64 Neigh | 0.052179 | 0.052179 | 0.052179 | 0.0 | 0.59 Comm | 0.024713 | 0.024713 | 0.024713 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16704 | 0.16704 | 0.16704 | 0.0 | 1.90 Other | | 0.05093 | | | 0.58 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69516 ave 69516 max 69516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69516 Ave neighs/atom = 34.758 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 85202.8355053661 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0