# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.302633004635573*${_u_distance} variable latticeconst_converted equal 3.302633004635573*1 lattice bcc ${latticeconst_converted} lattice bcc 3.30263300463557 Lattice spacing in x,y,z = 3.30263 3.30263 3.30263 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.0263 33.0263 33.0263) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000329971 secs variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_LiSiegelAdams_2003_Ta__MO_103054252769_005 pair_coeff * * Ta mass 1 ${mass_converted} mass 1 180.9479 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36023.0889135607 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36023.0889135607/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36023.0889135607/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36023.0889135607/(1*1*${_u_distance}) variable V0_metal equal 36023.0889135607/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36023.0889135607*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36023.0889135607 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.98371 ghost atom cutoff = 5.98371 binsize = 2.99186, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.98371 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16091.917 -16091.917 -16178 -16178 333.15 333.15 36023.089 36023.089 2552.4609 2552.4609 1000 -16008.346 -16008.346 -16090.562 -16090.562 318.18404 318.18404 35860.975 35860.975 2232.7705 2232.7705 Loop time of 3.29131 on 1 procs for 1000 steps with 2000 atoms Performance: 26.251 ns/day, 0.914 hours/ns, 303.831 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 | 3.1222 | 3.1222 | 3.1222 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017905 | 0.017905 | 0.017905 | 0.0 | 0.54 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.14169 | 0.14169 | 0.14169 | 0.0 | 4.30 Other | | 0.009517 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16008.346 -16008.346 -16090.562 -16090.562 318.18404 318.18404 35860.975 35860.975 2232.7705 2232.7705 2000 -16003.389 -16003.389 -16089.297 -16089.297 332.47468 332.47468 35900.919 35900.919 447.66173 447.66173 Loop time of 3.65286 on 1 procs for 1000 steps with 2000 atoms Performance: 23.653 ns/day, 1.015 hours/ns, 273.758 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4252 | 3.4252 | 3.4252 | 0.0 | 93.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017792 | 0.017792 | 0.017792 | 0.0 | 0.49 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.18039 | 0.18039 | 0.18039 | 0.0 | 4.94 Other | | 0.02943 | | | 0.81 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16003.389 -16003.389 -16089.297 -16089.297 332.47468 332.47468 35900.919 35900.919 447.66173 447.66173 3000 -16009.665 -16009.665 -16097.749 -16097.749 340.89752 340.89752 35896.344 35896.344 735.60857 735.60857 Loop time of 3.62977 on 1 procs for 1000 steps with 2000 atoms Performance: 23.803 ns/day, 1.008 hours/ns, 275.500 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4025 | 3.4025 | 3.4025 | 0.0 | 93.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057771 | 0.057771 | 0.057771 | 0.0 | 1.59 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1598 | 0.1598 | 0.1598 | 0.0 | 4.40 Other | | 0.009633 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115972 ave 115972 max 115972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115972 Ave neighs/atom = 57.986 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16009.665 -16009.665 -16097.749 -16097.749 340.89752 340.89752 35896.344 35896.344 735.60857 735.60857 4000 -16004.151 -16004.151 -16090.202 -16090.202 333.02848 333.02848 35864.314 35864.314 2268.8644 2268.8644 Loop time of 3.61843 on 1 procs for 1000 steps with 2000 atoms Performance: 23.878 ns/day, 1.005 hours/ns, 276.363 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3195 | 3.3195 | 3.3195 | 0.0 | 91.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078725 | 0.078725 | 0.078725 | 0.0 | 2.18 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.19061 | 0.19061 | 0.19061 | 0.0 | 5.27 Other | | 0.02958 | | | 0.82 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16004.151 -16004.151 -16090.202 -16090.202 333.02848 333.02848 35864.314 35864.314 2268.8644 2268.8644 5000 -16006.738 -16006.738 -16096.88 -16096.88 348.85951 348.85951 35868.488 35868.488 2527.4105 2527.4105 Loop time of 3.58375 on 1 procs for 1000 steps with 2000 atoms Performance: 24.109 ns/day, 0.995 hours/ns, 279.037 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3972 | 3.3972 | 3.3972 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017518 | 0.017518 | 0.017518 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15956 | 0.15956 | 0.15956 | 0.0 | 4.45 Other | | 0.009481 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 320.545519136938, Press = -989.709579531141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16006.738 -16006.738 -16096.88 -16096.88 348.85951 348.85951 35868.488 35868.488 2527.4105 2527.4105 6000 -16003.004 -16003.004 -16095.763 -16095.763 358.98857 358.98857 35935.151 35935.151 -1291.2189 -1291.2189 Loop time of 3.67584 on 1 procs for 1000 steps with 2000 atoms Performance: 23.505 ns/day, 1.021 hours/ns, 272.046 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4648 | 3.4648 | 3.4648 | 0.0 | 94.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038019 | 0.038019 | 0.038019 | 0.0 | 1.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14333 | 0.14333 | 0.14333 | 0.0 | 3.90 Other | | 0.0297 | | | 0.81 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.981904184116, Press = -54.5347414019449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16003.004 -16003.004 -16095.763 -16095.763 358.98857 358.98857 35935.151 35935.151 -1291.2189 -1291.2189 7000 -16003.743 -16003.743 -16092.973 -16092.973 345.33185 345.33185 35940.183 35940.183 -1987.0245 -1987.0245 Loop time of 3.65115 on 1 procs for 1000 steps with 2000 atoms Performance: 23.664 ns/day, 1.014 hours/ns, 273.886 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4301 | 3.4301 | 3.4301 | 0.0 | 93.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037642 | 0.037642 | 0.037642 | 0.0 | 1.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17382 | 0.17382 | 0.17382 | 0.0 | 4.76 Other | | 0.009514 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.603664526845, Press = -26.2330519817269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16003.743 -16003.743 -16092.973 -16092.973 345.33185 345.33185 35940.183 35940.183 -1987.0245 -1987.0245 8000 -16004.009 -16004.009 -16093.751 -16093.751 347.31353 347.31353 35922.443 35922.443 -635.46699 -635.46699 Loop time of 3.64983 on 1 procs for 1000 steps with 2000 atoms Performance: 23.672 ns/day, 1.014 hours/ns, 273.985 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4802 | 3.4802 | 3.4802 | 0.0 | 95.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017898 | 0.017898 | 0.017898 | 0.0 | 0.49 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14229 | 0.14229 | 0.14229 | 0.0 | 3.90 Other | | 0.00942 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115974 ave 115974 max 115974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115974 Ave neighs/atom = 57.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.561471089173, Press = -10.4360366392125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16004.009 -16004.009 -16093.751 -16093.751 347.31353 347.31353 35922.443 35922.443 -635.46699 -635.46699 9000 -16007.725 -16007.725 -16094.637 -16094.637 336.35854 336.35854 35942.889 35942.889 -2039.8939 -2039.8939 Loop time of 3.61776 on 1 procs for 1000 steps with 2000 atoms Performance: 23.882 ns/day, 1.005 hours/ns, 276.414 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3665 | 3.3665 | 3.3665 | 0.0 | 93.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057849 | 0.057849 | 0.057849 | 0.0 | 1.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16376 | 0.16376 | 0.16376 | 0.0 | 4.53 Other | | 0.02963 | | | 0.82 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.943581934952, Press = -5.49345323716366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16007.725 -16007.725 -16094.637 -16094.637 336.35854 336.35854 35942.889 35942.889 -2039.8939 -2039.8939 10000 -16002.732 -16002.732 -16091.1 -16091.1 341.99324 341.99324 35887.388 35887.388 855.56461 855.56461 Loop time of 3.68266 on 1 procs for 1000 steps with 2000 atoms Performance: 23.461 ns/day, 1.023 hours/ns, 271.543 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4208 | 3.4208 | 3.4208 | 0.0 | 92.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037891 | 0.037891 | 0.037891 | 0.0 | 1.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.19432 | 0.19432 | 0.19432 | 0.0 | 5.28 Other | | 0.02957 | | | 0.80 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115968 ave 115968 max 115968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115968 Ave neighs/atom = 57.984 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.890829032763, Press = 2.65998261387625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16002.732 -16002.732 -16091.1 -16091.1 341.99324 341.99324 35887.388 35887.388 855.56461 855.56461 11000 -16009.097 -16009.097 -16092.734 -16092.734 323.68309 323.68309 35868.237 35868.237 2405.9081 2405.9081 Loop time of 3.58563 on 1 procs for 1000 steps with 2000 atoms Performance: 24.096 ns/day, 0.996 hours/ns, 278.891 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3567 | 3.3567 | 3.3567 | 0.0 | 93.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037592 | 0.037592 | 0.037592 | 0.0 | 1.05 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16181 | 0.16181 | 0.16181 | 0.0 | 4.51 Other | | 0.02949 | | | 0.82 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.378612946347, Press = -4.12347751844057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16009.097 -16009.097 -16092.734 -16092.734 323.68309 323.68309 35868.237 35868.237 2405.9081 2405.9081 12000 -16007.406 -16007.406 -16092.055 -16092.055 327.59856 327.59856 35889.062 35889.062 928.38145 928.38145 Loop time of 3.62469 on 1 procs for 1000 steps with 2000 atoms Performance: 23.837 ns/day, 1.007 hours/ns, 275.886 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4141 | 3.4141 | 3.4141 | 0.0 | 94.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037855 | 0.037855 | 0.037855 | 0.0 | 1.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16313 | 0.16313 | 0.16313 | 0.0 | 4.50 Other | | 0.00955 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115968 ave 115968 max 115968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115968 Ave neighs/atom = 57.984 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.249231567571, Press = -11.0163812679026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16007.406 -16007.406 -16092.055 -16092.055 327.59856 327.59856 35889.062 35889.062 928.38145 928.38145 13000 -16009.542 -16009.542 -16094.747 -16094.747 329.7505 329.7505 35930.969 35930.969 -1338.7569 -1338.7569 Loop time of 3.71299 on 1 procs for 1000 steps with 2000 atoms Performance: 23.270 ns/day, 1.031 hours/ns, 269.325 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4514 | 3.4514 | 3.4514 | 0.0 | 92.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017882 | 0.017882 | 0.017882 | 0.0 | 0.48 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.23395 | 0.23395 | 0.23395 | 0.0 | 6.30 Other | | 0.009757 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.117429589877, Press = -8.2545524283679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16009.542 -16009.542 -16094.747 -16094.747 329.7505 329.7505 35930.969 35930.969 -1338.7569 -1338.7569 14000 -16007.553 -16007.553 -16095.116 -16095.116 338.87629 338.87629 35889.797 35889.797 827.4216 827.4216 Loop time of 3.6865 on 1 procs for 1000 steps with 2000 atoms Performance: 23.437 ns/day, 1.024 hours/ns, 271.260 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5158 | 3.5158 | 3.5158 | 0.0 | 95.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038037 | 0.038037 | 0.038037 | 0.0 | 1.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12316 | 0.12316 | 0.12316 | 0.0 | 3.34 Other | | 0.00952 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115978 ave 115978 max 115978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115978 Ave neighs/atom = 57.989 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.26507957038, Press = -2.1395181966284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16007.553 -16007.553 -16095.116 -16095.116 338.87629 338.87629 35889.797 35889.797 827.4216 827.4216 15000 -16004.71 -16004.71 -16093.446 -16093.446 343.41741 343.41741 35877.657 35877.657 1531.7154 1531.7154 Loop time of 3.60528 on 1 procs for 1000 steps with 2000 atoms Performance: 23.965 ns/day, 1.001 hours/ns, 277.371 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3654 | 3.3654 | 3.3654 | 0.0 | 93.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037653 | 0.037653 | 0.037653 | 0.0 | 1.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16275 | 0.16275 | 0.16275 | 0.0 | 4.51 Other | | 0.03945 | | | 1.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115978 ave 115978 max 115978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115978 Ave neighs/atom = 57.989 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.215244379809, Press = -5.77190756605007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16004.71 -16004.71 -16093.446 -16093.446 343.41741 343.41741 35877.657 35877.657 1531.7154 1531.7154 16000 -16007.098 -16007.098 -16091.641 -16091.641 327.1928 327.1928 35910.353 35910.353 -424.95961 -424.95961 Loop time of 3.61039 on 1 procs for 1000 steps with 2000 atoms Performance: 23.931 ns/day, 1.003 hours/ns, 276.978 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4799 | 3.4799 | 3.4799 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017614 | 0.017614 | 0.017614 | 0.0 | 0.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10332 | 0.10332 | 0.10332 | 0.0 | 2.86 Other | | 0.009516 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.510975869726, Press = -7.1353752959894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16007.098 -16007.098 -16091.641 -16091.641 327.1928 327.1928 35910.353 35910.353 -424.95961 -424.95961 17000 -16009.529 -16009.529 -16095.283 -16095.283 331.87579 331.87579 35973.262 35973.262 -3762.7209 -3762.7209 Loop time of 3.68146 on 1 procs for 1000 steps with 2000 atoms Performance: 23.469 ns/day, 1.023 hours/ns, 271.632 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4386 | 3.4386 | 3.4386 | 0.0 | 93.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017697 | 0.017697 | 0.017697 | 0.0 | 0.48 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.21559 | 0.21559 | 0.21559 | 0.0 | 5.86 Other | | 0.009477 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115970 ave 115970 max 115970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115970 Ave neighs/atom = 57.985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.383033441316, Press = -5.1255574982414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16009.529 -16009.529 -16095.283 -16095.283 331.87579 331.87579 35973.262 35973.262 -3762.7209 -3762.7209 18000 -16007.429 -16007.429 -16092.971 -16092.971 331.05554 331.05554 35918.65 35918.65 -1024.6863 -1024.6863 Loop time of 3.16416 on 1 procs for 1000 steps with 2000 atoms Performance: 27.306 ns/day, 0.879 hours/ns, 316.040 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.92 | 2.92 | 2.92 | 0.0 | 92.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071786 | 0.071786 | 0.071786 | 0.0 | 2.27 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1429 | 0.1429 | 0.1429 | 0.0 | 4.52 Other | | 0.02946 | | | 0.93 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.509920420721, Press = 0.00634243385222782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16007.429 -16007.429 -16092.971 -16092.971 331.05554 331.05554 35918.65 35918.65 -1024.6863 -1024.6863 19000 -16003.549 -16003.549 -16089.514 -16089.514 332.69361 332.69361 35890.214 35890.214 988.88173 988.88173 Loop time of 3.63643 on 1 procs for 1000 steps with 2000 atoms Performance: 23.760 ns/day, 1.010 hours/ns, 274.995 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4075 | 3.4075 | 3.4075 | 0.0 | 93.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037682 | 0.037682 | 0.037682 | 0.0 | 1.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1819 | 0.1819 | 0.1819 | 0.0 | 5.00 Other | | 0.009326 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.563020062743, Press = -1.39088599153232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16003.549 -16003.549 -16089.514 -16089.514 332.69361 332.69361 35890.214 35890.214 988.88173 988.88173 20000 -16009.745 -16009.745 -16094.613 -16094.613 328.44696 328.44696 35886.634 35886.634 1293.0471 1293.0471 Loop time of 3.66899 on 1 procs for 1000 steps with 2000 atoms Performance: 23.549 ns/day, 1.019 hours/ns, 272.555 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4881 | 3.4881 | 3.4881 | 0.0 | 95.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017901 | 0.017901 | 0.017901 | 0.0 | 0.49 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15342 | 0.15342 | 0.15342 | 0.0 | 4.18 Other | | 0.009552 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.57842164324, Press = -3.466119914127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16009.745 -16009.745 -16094.613 -16094.613 328.44696 328.44696 35886.634 35886.634 1293.0471 1293.0471 21000 -16013.252 -16013.252 -16096.73 -16096.73 323.06869 323.06869 35932.819 35932.819 -1507.9572 -1507.9572 Loop time of 3.32595 on 1 procs for 1000 steps with 2000 atoms Performance: 25.978 ns/day, 0.924 hours/ns, 300.666 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1257 | 3.1257 | 3.1257 | 0.0 | 93.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037711 | 0.037711 | 0.037711 | 0.0 | 1.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15311 | 0.15311 | 0.15311 | 0.0 | 4.60 Other | | 0.009427 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.506492180855, Press = -4.97953918173334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16013.252 -16013.252 -16096.73 -16096.73 323.06869 323.06869 35932.819 35932.819 -1507.9572 -1507.9572 22000 -16005.544 -16005.544 -16091.187 -16091.187 331.44648 331.44648 35964.283 35964.283 -3460.9069 -3460.9069 Loop time of 3.69438 on 1 procs for 1000 steps with 2000 atoms Performance: 23.387 ns/day, 1.026 hours/ns, 270.681 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5031 | 3.5031 | 3.5031 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03793 | 0.03793 | 0.03793 | 0.0 | 1.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12349 | 0.12349 | 0.12349 | 0.0 | 3.34 Other | | 0.02979 | | | 0.81 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115974 ave 115974 max 115974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115974 Ave neighs/atom = 57.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.368269868751, Press = -2.25550569446301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16005.544 -16005.544 -16091.187 -16091.187 331.44648 331.44648 35964.283 35964.283 -3460.9069 -3460.9069 23000 -16008.053 -16008.053 -16094.968 -16094.968 336.37138 336.37138 35916.568 35916.568 -659.67151 -659.67151 Loop time of 3.64704 on 1 procs for 1000 steps with 2000 atoms Performance: 23.690 ns/day, 1.013 hours/ns, 274.195 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5159 | 3.5159 | 3.5159 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017809 | 0.017809 | 0.017809 | 0.0 | 0.49 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10379 | 0.10379 | 0.10379 | 0.0 | 2.85 Other | | 0.009515 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115978 ave 115978 max 115978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115978 Ave neighs/atom = 57.989 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.415416145024, Press = 2.77101622132285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16008.053 -16008.053 -16094.968 -16094.968 336.37138 336.37138 35916.568 35916.568 -659.67151 -659.67151 24000 -16003.324 -16003.324 -16088.619 -16088.619 330.09856 330.09856 35879.549 35879.549 1676.3699 1676.3699 Loop time of 3.66899 on 1 procs for 1000 steps with 2000 atoms Performance: 23.549 ns/day, 1.019 hours/ns, 272.555 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3861 | 3.3861 | 3.3861 | 0.0 | 92.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057749 | 0.057749 | 0.057749 | 0.0 | 1.57 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19554 | 0.19554 | 0.19554 | 0.0 | 5.33 Other | | 0.02955 | | | 0.81 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.556510001304, Press = -1.34334711756216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16003.324 -16003.324 -16088.619 -16088.619 330.09856 330.09856 35879.549 35879.549 1676.3699 1676.3699 25000 -16006.72 -16006.72 -16093.25 -16093.25 334.88105 334.88105 35908.094 35908.094 -129.22373 -129.22373 Loop time of 3.65166 on 1 procs for 1000 steps with 2000 atoms Performance: 23.660 ns/day, 1.014 hours/ns, 273.848 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4212 | 3.4212 | 3.4212 | 0.0 | 93.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058135 | 0.058135 | 0.058135 | 0.0 | 1.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16272 | 0.16272 | 0.16272 | 0.0 | 4.46 Other | | 0.009546 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.559007287414, Press = -2.26329378099612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16006.72 -16006.72 -16093.25 -16093.25 334.88105 334.88105 35908.094 35908.094 -129.22373 -129.22373 26000 -16010.163 -16010.163 -16092.652 -16092.652 319.23819 319.23819 35908.045 35908.045 -277.47164 -277.47164 Loop time of 3.65893 on 1 procs for 1000 steps with 2000 atoms Performance: 23.613 ns/day, 1.016 hours/ns, 273.304 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4882 | 3.4882 | 3.4882 | 0.0 | 95.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037857 | 0.037857 | 0.037857 | 0.0 | 1.03 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12335 | 0.12335 | 0.12335 | 0.0 | 3.37 Other | | 0.0095 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.637146736718, Press = -1.02799934848856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16010.163 -16010.163 -16092.652 -16092.652 319.23819 319.23819 35908.045 35908.045 -277.47164 -277.47164 27000 -16009.629 -16009.629 -16095.008 -16095.008 330.4287 330.4287 35846.036 35846.036 3481.4678 3481.4678 Loop time of 3.7167 on 1 procs for 1000 steps with 2000 atoms Performance: 23.246 ns/day, 1.032 hours/ns, 269.056 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5452 | 3.5452 | 3.5452 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037987 | 0.037987 | 0.037987 | 0.0 | 1.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12392 | 0.12392 | 0.12392 | 0.0 | 3.33 Other | | 0.00953 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.574929692413, Press = -0.482411816584712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16009.629 -16009.629 -16095.008 -16095.008 330.4287 330.4287 35846.036 35846.036 3481.4678 3481.4678 28000 -16008.258 -16008.258 -16094.518 -16094.518 333.83754 333.83754 35858.696 35858.696 2572.6511 2572.6511 Loop time of 3.6798 on 1 procs for 1000 steps with 2000 atoms Performance: 23.480 ns/day, 1.022 hours/ns, 271.754 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4657 | 3.4657 | 3.4657 | 0.0 | 94.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037733 | 0.037733 | 0.037733 | 0.0 | 1.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16682 | 0.16682 | 0.16682 | 0.0 | 4.53 Other | | 0.009472 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.621804367336, Press = -4.17976301945443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16008.258 -16008.258 -16094.518 -16094.518 333.83754 333.83754 35858.696 35858.696 2572.6511 2572.6511 29000 -16005.565 -16005.565 -16092.456 -16092.456 336.27588 336.27588 35943.01 35943.01 -2044.7648 -2044.7648 Loop time of 3.63672 on 1 procs for 1000 steps with 2000 atoms Performance: 23.758 ns/day, 1.010 hours/ns, 274.973 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3872 | 3.3872 | 3.3872 | 0.0 | 93.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03764 | 0.03764 | 0.03764 | 0.0 | 1.03 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20229 | 0.20229 | 0.20229 | 0.0 | 5.56 Other | | 0.009522 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.673596962818, Press = -2.66028040732499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16005.565 -16005.565 -16092.456 -16092.456 336.27588 336.27588 35943.01 35943.01 -2044.7648 -2044.7648 30000 -16009.665 -16009.665 -16096.099 -16096.099 334.50865 334.50865 35938.621 35938.621 -1803.8908 -1803.8908 Loop time of 3.12782 on 1 procs for 1000 steps with 2000 atoms Performance: 27.623 ns/day, 0.869 hours/ns, 319.711 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9385 | 2.9385 | 2.9385 | 0.0 | 93.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058507 | 0.058507 | 0.058507 | 0.0 | 1.87 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12163 | 0.12163 | 0.12163 | 0.0 | 3.89 Other | | 0.009187 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.648875213905, Press = -0.986033594087013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16009.665 -16009.665 -16096.099 -16096.099 334.50865 334.50865 35938.621 35938.621 -1803.8908 -1803.8908 31000 -16005.369 -16005.369 -16093.132 -16093.132 339.65031 339.65031 35902.193 35902.193 37.582666 37.582666 Loop time of 3.40174 on 1 procs for 1000 steps with 2000 atoms Performance: 25.399 ns/day, 0.945 hours/ns, 293.967 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2118 | 3.2118 | 3.2118 | 0.0 | 94.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017758 | 0.017758 | 0.017758 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16267 | 0.16267 | 0.16267 | 0.0 | 4.78 Other | | 0.009519 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.734129462692, Press = -0.888584724065481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16005.369 -16005.369 -16093.132 -16093.132 339.65031 339.65031 35902.193 35902.193 37.582666 37.582666 32000 -16007.321 -16007.321 -16092.972 -16092.972 331.48045 331.48045 35928.753 35928.753 -1107.072 -1107.072 Loop time of 3.19204 on 1 procs for 1000 steps with 2000 atoms Performance: 27.067 ns/day, 0.887 hours/ns, 313.279 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0401 | 3.0401 | 3.0401 | 0.0 | 95.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017488 | 0.017488 | 0.017488 | 0.0 | 0.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10505 | 0.10505 | 0.10505 | 0.0 | 3.29 Other | | 0.02943 | | | 0.92 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.695292163466, Press = -1.58459008251671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16007.321 -16007.321 -16092.972 -16092.972 331.48045 331.48045 35928.753 35928.753 -1107.072 -1107.072 33000 -16003.221 -16003.221 -16088.71 -16088.71 330.85104 330.85104 35955.391 35955.391 -2921.3241 -2921.3241 Loop time of 3.57029 on 1 procs for 1000 steps with 2000 atoms Performance: 24.200 ns/day, 0.992 hours/ns, 280.090 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2991 | 3.2991 | 3.2991 | 0.0 | 92.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017318 | 0.017318 | 0.017318 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22441 | 0.22441 | 0.22441 | 0.0 | 6.29 Other | | 0.02946 | | | 0.83 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.745162250206, Press = -1.30321878621694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16003.221 -16003.221 -16088.71 -16088.71 330.85104 330.85104 35955.391 35955.391 -2921.3241 -2921.3241 34000 -16006.558 -16006.558 -16094.602 -16094.602 340.73936 340.73936 35935.823 35935.823 -1721.9678 -1721.9678 Loop time of 3.04156 on 1 procs for 1000 steps with 2000 atoms Performance: 28.406 ns/day, 0.845 hours/ns, 328.779 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8293 | 2.8293 | 2.8293 | 0.0 | 93.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017844 | 0.017844 | 0.017844 | 0.0 | 0.59 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.16479 | 0.16479 | 0.16479 | 0.0 | 5.42 Other | | 0.02964 | | | 0.97 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115974 ave 115974 max 115974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115974 Ave neighs/atom = 57.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.796812852947, Press = 1.01026568795015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16006.558 -16006.558 -16094.602 -16094.602 340.73936 340.73936 35935.823 35935.823 -1721.9678 -1721.9678 35000 -16006.386 -16006.386 -16093.397 -16093.397 336.74059 336.74059 35904.75 35904.75 101.611 101.611 Loop time of 3.71544 on 1 procs for 1000 steps with 2000 atoms Performance: 23.254 ns/day, 1.032 hours/ns, 269.147 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4632 | 3.4632 | 3.4632 | 0.0 | 93.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058115 | 0.058115 | 0.058115 | 0.0 | 1.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16424 | 0.16424 | 0.16424 | 0.0 | 4.42 Other | | 0.02984 | | | 0.80 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.745730048348, Press = -0.865552809518646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16006.386 -16006.386 -16093.397 -16093.397 336.74059 336.74059 35904.75 35904.75 101.611 101.611 36000 -16007.508 -16007.508 -16090.431 -16090.431 320.92222 320.92222 35899.204 35899.204 3.7783305 3.7783305 Loop time of 3.69094 on 1 procs for 1000 steps with 2000 atoms Performance: 23.409 ns/day, 1.025 hours/ns, 270.934 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4986 | 3.4986 | 3.4986 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037868 | 0.037868 | 0.037868 | 0.0 | 1.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14459 | 0.14459 | 0.14459 | 0.0 | 3.92 Other | | 0.009819 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.695071889442, Press = -1.27908632178742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16007.508 -16007.508 -16090.431 -16090.431 320.92222 320.92222 35899.204 35899.204 3.7783305 3.7783305 37000 -16005.495 -16005.495 -16091.658 -16091.658 333.45928 333.45928 35923.505 35923.505 -964.95289 -964.95289 Loop time of 3.68207 on 1 procs for 1000 steps with 2000 atoms Performance: 23.465 ns/day, 1.023 hours/ns, 271.587 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4035 | 3.4035 | 3.4035 | 0.0 | 92.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017706 | 0.017706 | 0.017706 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25135 | 0.25135 | 0.25135 | 0.0 | 6.83 Other | | 0.00953 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.691174112642, Press = -0.0879843518560702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16005.495 -16005.495 -16091.658 -16091.658 333.45928 333.45928 35923.505 35923.505 -964.95289 -964.95289 38000 -16011.989 -16011.989 -16095.303 -16095.303 322.4351 322.4351 35883.683 35883.683 1258.118 1258.118 Loop time of 3.71091 on 1 procs for 1000 steps with 2000 atoms Performance: 23.283 ns/day, 1.031 hours/ns, 269.476 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5199 | 3.5199 | 3.5199 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017969 | 0.017969 | 0.017969 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14342 | 0.14342 | 0.14342 | 0.0 | 3.86 Other | | 0.02956 | | | 0.80 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.630789259208, Press = 0.838157893717586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16011.989 -16011.989 -16095.303 -16095.303 322.4351 322.4351 35883.683 35883.683 1258.118 1258.118 39000 -16007.592 -16007.592 -16093.443 -16093.443 332.25079 332.25079 35871.963 35871.963 1691.9654 1691.9654 Loop time of 3.2331 on 1 procs for 1000 steps with 2000 atoms Performance: 26.724 ns/day, 0.898 hours/ns, 309.300 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0707 | 3.0707 | 3.0707 | 0.0 | 94.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017645 | 0.017645 | 0.017645 | 0.0 | 0.55 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.1352 | 0.1352 | 0.1352 | 0.0 | 4.18 Other | | 0.009477 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.617962218806, Press = -0.622794174378151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16007.592 -16007.592 -16093.443 -16093.443 332.25079 332.25079 35871.963 35871.963 1691.9654 1691.9654 40000 -16003.562 -16003.562 -16091.806 -16091.806 341.51376 341.51376 35919.997 35919.997 -898.01545 -898.01545 Loop time of 3.56039 on 1 procs for 1000 steps with 2000 atoms Performance: 24.267 ns/day, 0.989 hours/ns, 280.868 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3893 | 3.3893 | 3.3893 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017615 | 0.017615 | 0.017615 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12381 | 0.12381 | 0.12381 | 0.0 | 3.48 Other | | 0.02968 | | | 0.83 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115976 ave 115976 max 115976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115976 Ave neighs/atom = 57.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.676774395428, Press = -1.15418551855235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16003.562 -16003.562 -16091.806 -16091.806 341.51376 341.51376 35919.997 35919.997 -898.01545 -898.01545 41000 -16006.181 -16006.181 -16092.53 -16092.53 334.17993 334.17993 35931.778 35931.778 -1477.826 -1477.826 Loop time of 3.3544 on 1 procs for 1000 steps with 2000 atoms Performance: 25.757 ns/day, 0.932 hours/ns, 298.116 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0805 | 3.0805 | 3.0805 | 0.0 | 91.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037719 | 0.037719 | 0.037719 | 0.0 | 1.12 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.22657 | 0.22657 | 0.22657 | 0.0 | 6.75 Other | | 0.009588 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.644272655092, Press = -0.25852965853472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16006.181 -16006.181 -16092.53 -16092.53 334.17993 334.17993 35931.778 35931.778 -1477.826 -1477.826 42000 -16006.46 -16006.46 -16093.511 -16093.511 336.89445 336.89445 35864.793 35864.793 2377.8063 2377.8063 Loop time of 3.18171 on 1 procs for 1000 steps with 2000 atoms Performance: 27.155 ns/day, 0.884 hours/ns, 314.296 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9906 | 2.9906 | 2.9906 | 0.0 | 93.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017311 | 0.017311 | 0.017311 | 0.0 | 0.54 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16438 | 0.16438 | 0.16438 | 0.0 | 5.17 Other | | 0.009355 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.593677790545, Press = 1.07467022837856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16006.46 -16006.46 -16093.511 -16093.511 336.89445 336.89445 35864.793 35864.793 2377.8063 2377.8063 43000 -16007.75 -16007.75 -16094.005 -16094.005 333.81486 333.81486 35865.097 35865.097 2544.392 2544.392 Loop time of 3.4136 on 1 procs for 1000 steps with 2000 atoms Performance: 25.311 ns/day, 0.948 hours/ns, 292.946 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2012 | 3.2012 | 3.2012 | 0.0 | 93.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017837 | 0.017837 | 0.017837 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18499 | 0.18499 | 0.18499 | 0.0 | 5.42 Other | | 0.009566 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.545913394882, Press = -0.714821520557251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16007.75 -16007.75 -16094.005 -16094.005 333.81486 333.81486 35865.097 35865.097 2544.392 2544.392 44000 -16004.233 -16004.233 -16093.236 -16093.236 344.45161 344.45161 35886.838 35886.838 1080.9163 1080.9163 Loop time of 2.53722 on 1 procs for 1000 steps with 2000 atoms Performance: 34.053 ns/day, 0.705 hours/ns, 394.132 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3691 | 2.3691 | 2.3691 | 0.0 | 93.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017419 | 0.017419 | 0.017419 | 0.0 | 0.69 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12147 | 0.12147 | 0.12147 | 0.0 | 4.79 Other | | 0.02921 | | | 1.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.515332113436, Press = -1.34206093210087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16004.233 -16004.233 -16093.236 -16093.236 344.45161 344.45161 35886.838 35886.838 1080.9163 1080.9163 45000 -16007.541 -16007.541 -16094.695 -16094.695 337.29492 337.29492 35930.396 35930.396 -1280.0631 -1280.0631 Loop time of 3.12499 on 1 procs for 1000 steps with 2000 atoms Performance: 27.648 ns/day, 0.868 hours/ns, 320.001 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9754 | 2.9754 | 2.9754 | 0.0 | 95.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017326 | 0.017326 | 0.017326 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10275 | 0.10275 | 0.10275 | 0.0 | 3.29 Other | | 0.02946 | | | 0.94 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.550882345824, Press = -1.72410564874808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16007.541 -16007.541 -16094.695 -16094.695 337.29492 337.29492 35930.396 35930.396 -1280.0631 -1280.0631 46000 -16001.228 -16001.228 -16091.785 -16091.785 350.46363 350.46363 35958.33 35958.33 -2727.8965 -2727.8965 Loop time of 3.52679 on 1 procs for 1000 steps with 2000 atoms Performance: 24.498 ns/day, 0.980 hours/ns, 283.544 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2965 | 3.2965 | 3.2965 | 0.0 | 93.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057611 | 0.057611 | 0.057611 | 0.0 | 1.63 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.16318 | 0.16318 | 0.16318 | 0.0 | 4.63 Other | | 0.00941 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.604227618846, Press = -0.366795917351781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16001.228 -16001.228 -16091.785 -16091.785 350.46363 350.46363 35958.33 35958.33 -2727.8965 -2727.8965 47000 -16007.429 -16007.429 -16094.089 -16094.089 335.37993 335.37993 35907.057 35907.057 -187.46466 -187.46466 Loop time of 3.60359 on 1 procs for 1000 steps with 2000 atoms Performance: 23.976 ns/day, 1.001 hours/ns, 277.501 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3145 | 3.3145 | 3.3145 | 0.0 | 91.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077727 | 0.077727 | 0.077727 | 0.0 | 2.16 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20201 | 0.20201 | 0.20201 | 0.0 | 5.61 Other | | 0.009313 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.659854802049, Press = 0.170646309825435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16007.429 -16007.429 -16094.089 -16094.089 335.37993 335.37993 35907.057 35907.057 -187.46466 -187.46466 48000 -16002.865 -16002.865 -16090.383 -16090.383 338.7037 338.7037 35905.517 35905.517 -169.24265 -169.24265 Loop time of 2.83078 on 1 procs for 1000 steps with 2000 atoms Performance: 30.522 ns/day, 0.786 hours/ns, 353.260 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6287 | 2.6287 | 2.6287 | 0.0 | 92.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037711 | 0.037711 | 0.037711 | 0.0 | 1.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13461 | 0.13461 | 0.13461 | 0.0 | 4.76 Other | | 0.02968 | | | 1.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.667667956191, Press = -0.589211639888623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16002.865 -16002.865 -16090.383 -16090.383 338.7037 338.7037 35905.517 35905.517 -169.24265 -169.24265 49000 -16006.4 -16006.4 -16090.486 -16090.486 325.42007 325.42007 35900.511 35900.511 136.2094 136.2094 Loop time of 3.64135 on 1 procs for 1000 steps with 2000 atoms Performance: 23.727 ns/day, 1.011 hours/ns, 274.623 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4563 | 3.4563 | 3.4563 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017555 | 0.017555 | 0.017555 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15818 | 0.15818 | 0.15818 | 0.0 | 4.34 Other | | 0.009332 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.629229437153, Press = -0.880961696003137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16006.4 -16006.4 -16090.486 -16090.486 325.42007 325.42007 35900.511 35900.511 136.2094 136.2094 50000 -16010.149 -16010.149 -16095.421 -16095.421 330.01078 330.01078 35939.559 35939.559 -1586.2183 -1586.2183 Loop time of 2.80125 on 1 procs for 1000 steps with 2000 atoms Performance: 30.843 ns/day, 0.778 hours/ns, 356.984 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6008 | 2.6008 | 2.6008 | 0.0 | 92.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017469 | 0.017469 | 0.017469 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17354 | 0.17354 | 0.17354 | 0.0 | 6.20 Other | | 0.009366 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.601969646724, Press = -1.41895102929188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16010.149 -16010.149 -16095.421 -16095.421 330.01078 330.01078 35939.559 35939.559 -1586.2183 -1586.2183 51000 -16005.339 -16005.339 -16091.98 -16091.98 335.31124 335.31124 35949.388 35949.388 -2531.188 -2531.188 Loop time of 3.60004 on 1 procs for 1000 steps with 2000 atoms Performance: 24.000 ns/day, 1.000 hours/ns, 277.774 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3653 | 3.3653 | 3.3653 | 0.0 | 93.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017322 | 0.017322 | 0.017322 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18791 | 0.18791 | 0.18791 | 0.0 | 5.22 Other | | 0.02944 | | | 0.82 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.547222984229, Press = -0.944345373712128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16005.339 -16005.339 -16091.98 -16091.98 335.31124 335.31124 35949.388 35949.388 -2531.188 -2531.188 52000 -16006.354 -16006.354 -16092.83 -16092.83 334.67361 334.67361 35943.278 35943.278 -2039.1888 -2039.1888 Loop time of 3.68067 on 1 procs for 1000 steps with 2000 atoms Performance: 23.474 ns/day, 1.022 hours/ns, 271.689 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4692 | 3.4692 | 3.4692 | 0.0 | 94.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017601 | 0.017601 | 0.017601 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14417 | 0.14417 | 0.14417 | 0.0 | 3.92 Other | | 0.04968 | | | 1.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.528546298507, Press = 0.270517227086918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16006.354 -16006.354 -16092.83 -16092.83 334.67361 334.67361 35943.278 35943.278 -2039.1888 -2039.1888 53000 -16007.737 -16007.737 -16094.402 -16094.402 335.40295 335.40295 35877.02 35877.02 1797.7231 1797.7231 Loop time of 3.16476 on 1 procs for 1000 steps with 2000 atoms Performance: 27.301 ns/day, 0.879 hours/ns, 315.980 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9364 | 2.9364 | 2.9364 | 0.0 | 92.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017832 | 0.017832 | 0.017832 | 0.0 | 0.56 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12352 | 0.12352 | 0.12352 | 0.0 | 3.90 Other | | 0.08694 | | | 2.75 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.552895360111, Press = 0.109462784927747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16007.737 -16007.737 -16094.402 -16094.402 335.40295 335.40295 35877.02 35877.02 1797.7231 1797.7231 54000 -16007.054 -16007.054 -16093.543 -16093.543 334.72157 334.72157 35877.179 35877.179 1433.0308 1433.0308 Loop time of 2.87716 on 1 procs for 1000 steps with 2000 atoms Performance: 30.030 ns/day, 0.799 hours/ns, 347.565 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6865 | 2.6865 | 2.6865 | 0.0 | 93.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037752 | 0.037752 | 0.037752 | 0.0 | 1.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14345 | 0.14345 | 0.14345 | 0.0 | 4.99 Other | | 0.009455 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.468884242849, Press = -0.436100755598487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16007.054 -16007.054 -16093.543 -16093.543 334.72157 334.72157 35877.179 35877.179 1433.0308 1433.0308 55000 -16006.773 -16006.773 -16091.844 -16091.844 329.23361 329.23361 35887.991 35887.991 876.79626 876.79626 Loop time of 3.11763 on 1 procs for 1000 steps with 2000 atoms Performance: 27.713 ns/day, 0.866 hours/ns, 320.757 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9159 | 2.9159 | 2.9159 | 0.0 | 93.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037715 | 0.037715 | 0.037715 | 0.0 | 1.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1544 | 0.1544 | 0.1544 | 0.0 | 4.95 Other | | 0.009595 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.427994387137, Press = -1.11066802346421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -16006.773 -16006.773 -16091.844 -16091.844 329.23361 329.23361 35887.991 35887.991 876.79626 876.79626 56000 -16004.119 -16004.119 -16090.772 -16090.772 335.35717 335.35717 35929.799 35929.799 -1343.0695 -1343.0695 Loop time of 3.66902 on 1 procs for 1000 steps with 2000 atoms Performance: 23.549 ns/day, 1.019 hours/ns, 272.552 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4221 | 3.4221 | 3.4221 | 0.0 | 93.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037754 | 0.037754 | 0.037754 | 0.0 | 1.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19951 | 0.19951 | 0.19951 | 0.0 | 5.44 Other | | 0.009603 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.397497741031, Press = -2.26608954990785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -16004.119 -16004.119 -16090.772 -16090.772 335.35717 335.35717 35929.799 35929.799 -1343.0695 -1343.0695 57000 -16007.11 -16007.11 -16093.404 -16093.404 333.96607 333.96607 35983.907 35983.907 -4330.1981 -4330.1981 Loop time of 2.39869 on 1 procs for 1000 steps with 2000 atoms Performance: 36.020 ns/day, 0.666 hours/ns, 416.894 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2286 | 2.2286 | 2.2286 | 0.0 | 92.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017557 | 0.017557 | 0.017557 | 0.0 | 0.73 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14317 | 0.14317 | 0.14317 | 0.0 | 5.97 Other | | 0.009341 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.39498535461, Press = -1.2248761014266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -16007.11 -16007.11 -16093.404 -16093.404 333.96607 333.96607 35983.907 35983.907 -4330.1981 -4330.1981 58000 -16009.63 -16009.63 -16092.863 -16092.863 322.12377 322.12377 35925.031 35925.031 -1318.2002 -1318.2002 Loop time of 3.5607 on 1 procs for 1000 steps with 2000 atoms Performance: 24.265 ns/day, 0.989 hours/ns, 280.844 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3293 | 3.3293 | 3.3293 | 0.0 | 93.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017957 | 0.017957 | 0.017957 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16384 | 0.16384 | 0.16384 | 0.0 | 4.60 Other | | 0.04961 | | | 1.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115972 ave 115972 max 115972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115972 Ave neighs/atom = 57.986 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.388222400848, Press = -0.245059751011534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -16009.63 -16009.63 -16092.863 -16092.863 322.12377 322.12377 35925.031 35925.031 -1318.2002 -1318.2002 59000 -16006.155 -16006.155 -16092.351 -16092.351 333.58813 333.58813 35912.738 35912.738 -285.00633 -285.00633 Loop time of 2.74105 on 1 procs for 1000 steps with 2000 atoms Performance: 31.521 ns/day, 0.761 hours/ns, 364.824 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5893 | 2.5893 | 2.5893 | 0.0 | 94.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017566 | 0.017566 | 0.017566 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12484 | 0.12484 | 0.12484 | 0.0 | 4.55 Other | | 0.009355 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.343930088008, Press = -0.210329276185884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -16006.155 -16006.155 -16092.351 -16092.351 333.58813 333.58813 35912.738 35912.738 -285.00633 -285.00633 60000 -16008.604 -16008.604 -16094.17 -16094.17 331.14698 331.14698 35864.553 35864.553 2167.4525 2167.4525 Loop time of 3.34807 on 1 procs for 1000 steps with 2000 atoms Performance: 25.806 ns/day, 0.930 hours/ns, 298.680 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1964 | 3.1964 | 3.1964 | 0.0 | 95.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017711 | 0.017711 | 0.017711 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12435 | 0.12435 | 0.12435 | 0.0 | 3.71 Other | | 0.009568 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115972 ave 115972 max 115972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115972 Ave neighs/atom = 57.986 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 35906.0340793999 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0