# 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 ${latticeconst_converted} lattice bcc 3.30263300463557 Lattice spacing in x,y,z = 3.30263 3.30263 3.30263 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.0263 33.0263 33.0263) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000244856 secs variable mass_converted equal 180.9479*${_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 ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 -16102.253 -16102.253 -16178 -16178 293.15 293.15 36023.089 36023.089 2245.9996 2245.9996 1000 -16028.254 -16028.254 -16100.401 -16100.401 279.21795 279.21795 35919.385 35919.385 -1336.8856 -1336.8856 Loop time of 3.25564 on 1 procs for 1000 steps with 2000 atoms Performance: 26.539 ns/day, 0.904 hours/ns, 307.159 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 | 3.0489 | 3.0489 | 3.0489 | 0.0 | 93.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017812 | 0.017812 | 0.017812 | 0.0 | 0.55 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.15948 | 0.15948 | 0.15948 | 0.0 | 4.90 Other | | 0.02941 | | | 0.90 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16028.254 -16028.254 -16100.401 -16100.401 279.21795 279.21795 35919.385 35919.385 -1336.8856 -1336.8856 2000 -16024.494 -16024.494 -16098.8 -16098.8 287.57085 287.57085 35914.469 35914.469 -656.37414 -656.37414 Loop time of 3.66767 on 1 procs for 1000 steps with 2000 atoms Performance: 23.557 ns/day, 1.019 hours/ns, 272.653 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3784 | 3.3784 | 3.3784 | 0.0 | 92.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057913 | 0.057913 | 0.057913 | 0.0 | 1.58 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18159 | 0.18159 | 0.18159 | 0.0 | 4.95 Other | | 0.04969 | | | 1.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16024.494 -16024.494 -16098.8 -16098.8 287.57085 287.57085 35914.469 35914.469 -656.37414 -656.37414 3000 -16029.278 -16029.278 -16108.764 -16108.764 307.62019 307.62019 35908.933 35908.933 -229.21174 -229.21174 Loop time of 3.65481 on 1 procs for 1000 steps with 2000 atoms Performance: 23.640 ns/day, 1.015 hours/ns, 273.612 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3668 | 3.3668 | 3.3668 | 0.0 | 92.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077959 | 0.077959 | 0.077959 | 0.0 | 2.13 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.20029 | 0.20029 | 0.20029 | 0.0 | 5.48 Other | | 0.009671 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16029.278 -16029.278 -16108.764 -16108.764 307.62019 307.62019 35908.933 35908.933 -229.21174 -229.21174 4000 -16024.367 -16024.367 -16101.602 -16101.602 298.90665 298.90665 35937.848 35937.848 -1936.3732 -1936.3732 Loop time of 3.58455 on 1 procs for 1000 steps with 2000 atoms Performance: 24.103 ns/day, 0.996 hours/ns, 278.975 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3788 | 3.3788 | 3.3788 | 0.0 | 94.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037628 | 0.037628 | 0.037628 | 0.0 | 1.05 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15873 | 0.15873 | 0.15873 | 0.0 | 4.43 Other | | 0.009386 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16024.367 -16024.367 -16101.602 -16101.602 298.90665 298.90665 35937.848 35937.848 -1936.3732 -1936.3732 5000 -16027.662 -16027.662 -16105.489 -16105.489 301.19718 301.19718 35894.454 35894.454 1083.0526 1083.0526 Loop time of 3.66529 on 1 procs for 1000 steps with 2000 atoms Performance: 23.572 ns/day, 1.018 hours/ns, 272.830 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3667 | 3.3667 | 3.3667 | 0.0 | 91.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068047 | 0.068047 | 0.068047 | 0.0 | 1.86 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22087 | 0.22087 | 0.22087 | 0.0 | 6.03 Other | | 0.009675 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 285.28080127265, Press = -268.531337348433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16027.662 -16027.662 -16105.489 -16105.489 301.19718 301.19718 35894.454 35894.454 1083.0526 1083.0526 6000 -16026.023 -16026.023 -16105.979 -16105.979 309.43899 309.43899 35922.732 35922.732 -745.36572 -745.36572 Loop time of 3.60996 on 1 procs for 1000 steps with 2000 atoms Performance: 23.934 ns/day, 1.003 hours/ns, 277.012 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3846 | 3.3846 | 3.3846 | 0.0 | 93.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057871 | 0.057871 | 0.057871 | 0.0 | 1.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15786 | 0.15786 | 0.15786 | 0.0 | 4.37 Other | | 0.009601 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 290.785538818448, Press = 12.9522779868746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16026.023 -16026.023 -16105.979 -16105.979 309.43899 309.43899 35922.732 35922.732 -745.36572 -745.36572 7000 -16026.921 -16026.921 -16102.473 -16102.473 292.39505 292.39505 35896.114 35896.114 213.75793 213.75793 Loop time of 3.55971 on 1 procs for 1000 steps with 2000 atoms Performance: 24.272 ns/day, 0.989 hours/ns, 280.922 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.371 | 3.371 | 3.371 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037671 | 0.037671 | 0.037671 | 0.0 | 1.06 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.14177 | 0.14177 | 0.14177 | 0.0 | 3.98 Other | | 0.009267 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.495582799534, Press = -14.0612135248257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16026.921 -16026.921 -16102.473 -16102.473 292.39505 292.39505 35896.114 35896.114 213.75793 213.75793 8000 -16024.28 -16024.28 -16102.552 -16102.552 302.92015 302.92015 35896.167 35896.167 528.16176 528.16176 Loop time of 3.6581 on 1 procs for 1000 steps with 2000 atoms Performance: 23.619 ns/day, 1.016 hours/ns, 273.366 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.487 | 3.487 | 3.487 | 0.0 | 95.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017819 | 0.017819 | 0.017819 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14349 | 0.14349 | 0.14349 | 0.0 | 3.92 Other | | 0.009783 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.261960598757, Press = -0.424127944652014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16024.28 -16024.28 -16102.552 -16102.552 302.92015 302.92015 35896.167 35896.167 528.16176 528.16176 9000 -16028.163 -16028.163 -16105.995 -16105.995 301.21696 301.21696 35909.385 35909.385 17.4317 17.4317 Loop time of 3.63331 on 1 procs for 1000 steps with 2000 atoms Performance: 23.780 ns/day, 1.009 hours/ns, 275.231 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4834 | 3.4834 | 3.4834 | 0.0 | 95.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017933 | 0.017933 | 0.017933 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12242 | 0.12242 | 0.12242 | 0.0 | 3.37 Other | | 0.00951 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.814041893209, Press = 7.36857540162114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16028.163 -16028.163 -16105.995 -16105.995 301.21696 301.21696 35909.385 35909.385 17.4317 17.4317 10000 -16025.608 -16025.608 -16100.966 -16100.966 291.64648 291.64648 35926.159 35926.159 -1504.313 -1504.313 Loop time of 3.6676 on 1 procs for 1000 steps with 2000 atoms Performance: 23.558 ns/day, 1.019 hours/ns, 272.658 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3971 | 3.3971 | 3.3971 | 0.0 | 92.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05794 | 0.05794 | 0.05794 | 0.0 | 1.58 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.16293 | 0.16293 | 0.16293 | 0.0 | 4.44 Other | | 0.04962 | | | 1.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.62714354947, Press = -11.583247570126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16025.608 -16025.608 -16100.966 -16100.966 291.64648 291.64648 35926.159 35926.159 -1504.313 -1504.313 11000 -16022.108 -16022.108 -16101.196 -16101.196 306.07735 306.07735 35869.463 35869.463 2406.85 2406.85 Loop time of 3.59352 on 1 procs for 1000 steps with 2000 atoms Performance: 24.043 ns/day, 0.998 hours/ns, 278.278 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3841 | 3.3841 | 3.3841 | 0.0 | 94.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037719 | 0.037719 | 0.037719 | 0.0 | 1.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16218 | 0.16218 | 0.16218 | 0.0 | 4.51 Other | | 0.009457 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115994 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.671494408288, Press = -3.11175893348534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16022.108 -16022.108 -16101.196 -16101.196 306.07735 306.07735 35869.463 35869.463 2406.85 2406.85 12000 -16027.837 -16027.837 -16103.487 -16103.487 292.7713 292.7713 35905.034 35905.034 -132.90897 -132.90897 Loop time of 3.64289 on 1 procs for 1000 steps with 2000 atoms Performance: 23.717 ns/day, 1.012 hours/ns, 274.507 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.434 | 3.434 | 3.434 | 0.0 | 94.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037778 | 0.037778 | 0.037778 | 0.0 | 1.04 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16163 | 0.16163 | 0.16163 | 0.0 | 4.44 Other | | 0.009447 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.779619082883, Press = 1.17593181207573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16027.837 -16027.837 -16103.487 -16103.487 292.7713 292.7713 35905.034 35905.034 -132.90897 -132.90897 13000 -16026.107 -16026.107 -16101.848 -16101.848 293.12422 293.12422 35903.698 35903.698 -254.31403 -254.31403 Loop time of 3.55553 on 1 procs for 1000 steps with 2000 atoms Performance: 24.300 ns/day, 0.988 hours/ns, 281.252 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2666 | 3.2666 | 3.2666 | 0.0 | 91.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097749 | 0.097749 | 0.097749 | 0.0 | 2.75 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14182 | 0.14182 | 0.14182 | 0.0 | 3.99 Other | | 0.04931 | | | 1.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.785178442019, Press = -5.42817720549468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16026.107 -16026.107 -16101.848 -16101.848 293.12422 293.12422 35903.698 35903.698 -254.31403 -254.31403 14000 -16029.326 -16029.326 -16106.343 -16106.343 298.06573 298.06573 35880.524 35880.524 1403.6644 1403.6644 Loop time of 3.59609 on 1 procs for 1000 steps with 2000 atoms Performance: 24.026 ns/day, 0.999 hours/ns, 278.080 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3567 | 3.3567 | 3.3567 | 0.0 | 93.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057667 | 0.057667 | 0.057667 | 0.0 | 1.60 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12237 | 0.12237 | 0.12237 | 0.0 | 3.40 Other | | 0.05933 | | | 1.65 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115994 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.590524494424, Press = 2.28291692477017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16029.326 -16029.326 -16106.343 -16106.343 298.06573 298.06573 35880.524 35880.524 1403.6644 1403.6644 15000 -16027.072 -16027.072 -16101.642 -16101.642 288.59442 288.59442 35923.902 35923.902 -1123.1384 -1123.1384 Loop time of 3.70577 on 1 procs for 1000 steps with 2000 atoms Performance: 23.315 ns/day, 1.029 hours/ns, 269.849 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4572 | 3.4572 | 3.4572 | 0.0 | 93.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038106 | 0.038106 | 0.038106 | 0.0 | 1.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2009 | 0.2009 | 0.2009 | 0.0 | 5.42 Other | | 0.009565 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.297584931676, Press = 1.25089520410194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16027.072 -16027.072 -16101.642 -16101.642 288.59442 288.59442 35923.902 35923.902 -1123.1384 -1123.1384 16000 -16026.282 -16026.282 -16104.393 -16104.393 302.29572 302.29572 35920.021 35920.021 -1095.9265 -1095.9265 Loop time of 3.67286 on 1 procs for 1000 steps with 2000 atoms Performance: 23.524 ns/day, 1.020 hours/ns, 272.267 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4618 | 3.4618 | 3.4618 | 0.0 | 94.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03797 | 0.03797 | 0.03797 | 0.0 | 1.03 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14342 | 0.14342 | 0.14342 | 0.0 | 3.90 Other | | 0.02964 | | | 0.81 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.042274612764, Press = -0.957880090763669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16026.282 -16026.282 -16104.393 -16104.393 302.29572 302.29572 35920.021 35920.021 -1095.9265 -1095.9265 17000 -16027.873 -16027.873 -16104.577 -16104.577 296.85292 296.85292 35904.734 35904.734 -119.65629 -119.65629 Loop time of 3.62144 on 1 procs for 1000 steps with 2000 atoms Performance: 23.858 ns/day, 1.006 hours/ns, 276.133 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4578 | 3.4578 | 3.4578 | 0.0 | 95.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027824 | 0.027824 | 0.027824 | 0.0 | 0.77 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1263 | 0.1263 | 0.1263 | 0.0 | 3.49 Other | | 0.009502 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.921365439563, Press = -1.92638581840688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16027.873 -16027.873 -16104.577 -16104.577 296.85292 296.85292 35904.734 35904.734 -119.65629 -119.65629 18000 -16029.888 -16029.888 -16103.344 -16103.344 284.28183 284.28183 35866.62 35866.62 1466.9596 1466.9596 Loop time of 3.69796 on 1 procs for 1000 steps with 2000 atoms Performance: 23.364 ns/day, 1.027 hours/ns, 270.419 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.507 | 3.507 | 3.507 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038001 | 0.038001 | 0.038001 | 0.0 | 1.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14322 | 0.14322 | 0.14322 | 0.0 | 3.87 Other | | 0.009689 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.980191754478, Press = -1.80812607040446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16029.888 -16029.888 -16103.344 -16103.344 284.28183 284.28183 35866.62 35866.62 1466.9596 1466.9596 19000 -16028.97 -16028.97 -16103.74 -16103.74 289.36781 289.36781 35883.321 35883.321 1205.2028 1205.2028 Loop time of 3.60989 on 1 procs for 1000 steps with 2000 atoms Performance: 23.934 ns/day, 1.003 hours/ns, 277.017 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4005 | 3.4005 | 3.4005 | 0.0 | 94.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037745 | 0.037745 | 0.037745 | 0.0 | 1.05 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16212 | 0.16212 | 0.16212 | 0.0 | 4.49 Other | | 0.009506 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115994 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.988644382321, Press = 2.15587300790187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16028.97 -16028.97 -16103.74 -16103.74 289.36781 289.36781 35883.321 35883.321 1205.2028 1205.2028 20000 -16023.091 -16023.091 -16100.663 -16100.663 300.20936 300.20936 35963.283 35963.283 -3254.8503 -3254.8503 Loop time of 3.65491 on 1 procs for 1000 steps with 2000 atoms Performance: 23.639 ns/day, 1.015 hours/ns, 273.605 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3437 | 3.3437 | 3.3437 | 0.0 | 91.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018037 | 0.018037 | 0.018037 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28372 | 0.28372 | 0.28372 | 0.0 | 7.76 Other | | 0.009435 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.01817958097, Press = -0.925136432886916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16023.091 -16023.091 -16100.663 -16100.663 300.20936 300.20936 35963.283 35963.283 -3254.8503 -3254.8503 21000 -16028.789 -16028.789 -16104.736 -16104.736 293.92321 293.92321 35888.973 35888.973 722.6292 722.6292 Loop time of 3.67749 on 1 procs for 1000 steps with 2000 atoms Performance: 23.494 ns/day, 1.022 hours/ns, 271.925 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5072 | 3.5072 | 3.5072 | 0.0 | 95.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037849 | 0.037849 | 0.037849 | 0.0 | 1.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12306 | 0.12306 | 0.12306 | 0.0 | 3.35 Other | | 0.009364 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.063131163963, Press = -2.88978365502354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16028.789 -16028.789 -16104.736 -16104.736 293.92321 293.92321 35888.973 35888.973 722.6292 722.6292 22000 -16026.675 -16026.675 -16102.192 -16102.192 292.25668 292.25668 35902.729 35902.729 11.18928 11.18928 Loop time of 3.46085 on 1 procs for 1000 steps with 2000 atoms Performance: 24.965 ns/day, 0.961 hours/ns, 288.947 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2389 | 3.2389 | 3.2389 | 0.0 | 93.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018074 | 0.018074 | 0.018074 | 0.0 | 0.52 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19421 | 0.19421 | 0.19421 | 0.0 | 5.61 Other | | 0.009637 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115994 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.97102793971, Press = 0.235646797797024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16026.675 -16026.675 -16102.192 -16102.192 292.25668 292.25668 35902.729 35902.729 11.18928 11.18928 23000 -16028.379 -16028.379 -16102.089 -16102.089 285.26308 285.26308 35904.276 35904.276 -240.61319 -240.61319 Loop time of 3.61576 on 1 procs for 1000 steps with 2000 atoms Performance: 23.895 ns/day, 1.004 hours/ns, 276.567 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3506 | 3.3506 | 3.3506 | 0.0 | 92.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037701 | 0.037701 | 0.037701 | 0.0 | 1.04 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1824 | 0.1824 | 0.1824 | 0.0 | 5.04 Other | | 0.045 | | | 1.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.86374171069, Press = -0.308646323748565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16028.379 -16028.379 -16102.089 -16102.089 285.26308 285.26308 35904.276 35904.276 -240.61319 -240.61319 24000 -16028.185 -16028.185 -16103.464 -16103.464 291.33948 291.33948 35917.075 35917.075 -851.50094 -851.50094 Loop time of 3.58814 on 1 procs for 1000 steps with 2000 atoms Performance: 24.079 ns/day, 0.997 hours/ns, 278.696 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3681 | 3.3681 | 3.3681 | 0.0 | 93.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03767 | 0.03767 | 0.03767 | 0.0 | 1.05 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12278 | 0.12278 | 0.12278 | 0.0 | 3.42 Other | | 0.05954 | | | 1.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.928193214143, Press = -0.815092059562384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16028.185 -16028.185 -16103.464 -16103.464 291.33948 291.33948 35917.075 35917.075 -851.50094 -851.50094 25000 -16022.431 -16022.431 -16103.615 -16103.615 314.18785 314.18785 35893.701 35893.701 533.49677 533.49677 Loop time of 3.62444 on 1 procs for 1000 steps with 2000 atoms Performance: 23.838 ns/day, 1.007 hours/ns, 275.905 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.433 | 3.433 | 3.433 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017922 | 0.017922 | 0.017922 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16395 | 0.16395 | 0.16395 | 0.0 | 4.52 Other | | 0.009555 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.067387788071, Press = -0.361512862101502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16022.431 -16022.431 -16103.615 -16103.615 314.18785 314.18785 35893.701 35893.701 533.49677 533.49677 26000 -16028.312 -16028.312 -16102.261 -16102.261 286.18919 286.18919 35930.065 35930.065 -1685.6721 -1685.6721 Loop time of 3.03999 on 1 procs for 1000 steps with 2000 atoms Performance: 28.421 ns/day, 0.844 hours/ns, 328.948 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.87 | 2.87 | 2.87 | 0.0 | 94.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037969 | 0.037969 | 0.037969 | 0.0 | 1.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12244 | 0.12244 | 0.12244 | 0.0 | 4.03 Other | | 0.009539 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.083468753862, Press = -0.670776684630183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16028.312 -16028.312 -16102.261 -16102.261 286.18919 286.18919 35930.065 35930.065 -1685.6721 -1685.6721 27000 -16022.75 -16022.75 -16101.854 -16101.854 306.14289 306.14289 35892.657 35892.657 647.61008 647.61008 Loop time of 3.58588 on 1 procs for 1000 steps with 2000 atoms Performance: 24.095 ns/day, 0.996 hours/ns, 278.872 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3791 | 3.3791 | 3.3791 | 0.0 | 94.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052964 | 0.052964 | 0.052964 | 0.0 | 1.48 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.14377 | 0.14377 | 0.14377 | 0.0 | 4.01 Other | | 0.01004 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.220182326746, Press = -1.52692982340248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16022.75 -16022.75 -16101.854 -16101.854 306.14289 306.14289 35892.657 35892.657 647.61008 647.61008 28000 -16029.027 -16029.027 -16105.113 -16105.113 294.45909 294.45909 35887.739 35887.739 700.90946 700.90946 Loop time of 3.15648 on 1 procs for 1000 steps with 2000 atoms Performance: 27.372 ns/day, 0.877 hours/ns, 316.809 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9867 | 2.9867 | 2.9867 | 0.0 | 94.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03792 | 0.03792 | 0.03792 | 0.0 | 1.20 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12243 | 0.12243 | 0.12243 | 0.0 | 3.88 Other | | 0.009431 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115994 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.239407368953, Press = 0.969352604583117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16029.027 -16029.027 -16105.113 -16105.113 294.45909 294.45909 35887.739 35887.739 700.90946 700.90946 29000 -16025.058 -16025.058 -16100.436 -16100.436 291.71981 291.71981 35938.501 35938.501 -1923.2419 -1923.2419 Loop time of 3.68225 on 1 procs for 1000 steps with 2000 atoms Performance: 23.464 ns/day, 1.023 hours/ns, 271.573 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4502 | 3.4502 | 3.4502 | 0.0 | 93.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040026 | 0.040026 | 0.040026 | 0.0 | 1.09 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.1623 | 0.1623 | 0.1623 | 0.0 | 4.41 Other | | 0.02967 | | | 0.81 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.146127972521, Press = -1.27372399280518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16025.058 -16025.058 -16100.436 -16100.436 291.71981 291.71981 35938.501 35938.501 -1923.2419 -1923.2419 30000 -16028.785 -16028.785 -16104.046 -16104.046 291.26788 291.26788 35888.681 35888.681 915.43926 915.43926 Loop time of 3.62582 on 1 procs for 1000 steps with 2000 atoms Performance: 23.829 ns/day, 1.007 hours/ns, 275.799 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.394 | 3.394 | 3.394 | 0.0 | 93.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01758 | 0.01758 | 0.01758 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20485 | 0.20485 | 0.20485 | 0.0 | 5.65 Other | | 0.009359 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.193095656245, Press = -2.03871510541174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16028.785 -16028.785 -16104.046 -16104.046 291.26788 291.26788 35888.681 35888.681 915.43926 915.43926 31000 -16026.17 -16026.17 -16102.29 -16102.29 294.59305 294.59305 35883.842 35883.842 979.76697 979.76697 Loop time of 3.65347 on 1 procs for 1000 steps with 2000 atoms Performance: 23.649 ns/day, 1.015 hours/ns, 273.713 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4077 | 3.4077 | 3.4077 | 0.0 | 93.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057772 | 0.057772 | 0.057772 | 0.0 | 1.58 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15848 | 0.15848 | 0.15848 | 0.0 | 4.34 Other | | 0.02949 | | | 0.81 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.149863810768, Press = 1.12410817617062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16026.17 -16026.17 -16102.29 -16102.29 294.59305 294.59305 35883.842 35883.842 979.76697 979.76697 32000 -16029.641 -16029.641 -16102.751 -16102.751 282.94344 282.94344 35962.449 35962.449 -3204.88 -3204.88 Loop time of 3.55242 on 1 procs for 1000 steps with 2000 atoms Performance: 24.321 ns/day, 0.987 hours/ns, 281.498 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2639 | 3.2639 | 3.2639 | 0.0 | 91.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037682 | 0.037682 | 0.037682 | 0.0 | 1.06 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24142 | 0.24142 | 0.24142 | 0.0 | 6.80 Other | | 0.009364 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.059672744312, Press = -1.03006732636163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16029.641 -16029.641 -16102.751 -16102.751 282.94344 282.94344 35962.449 35962.449 -3204.88 -3204.88 33000 -16026.682 -16026.682 -16105.073 -16105.073 303.38025 303.38025 35870.071 35870.071 2161.8404 2161.8404 Loop time of 2.66298 on 1 procs for 1000 steps with 2000 atoms Performance: 32.445 ns/day, 0.740 hours/ns, 375.520 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4528 | 2.4528 | 2.4528 | 0.0 | 92.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017955 | 0.017955 | 0.017955 | 0.0 | 0.67 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14281 | 0.14281 | 0.14281 | 0.0 | 5.36 Other | | 0.04939 | | | 1.85 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.024918877018, Press = -2.5645630185726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16026.682 -16026.682 -16105.073 -16105.073 303.38025 303.38025 35870.071 35870.071 2161.8404 2161.8404 34000 -16027.085 -16027.085 -16104.215 -16104.215 298.50307 298.50307 35889.258 35889.258 1039.0704 1039.0704 Loop time of 3.63089 on 1 procs for 1000 steps with 2000 atoms Performance: 23.796 ns/day, 1.009 hours/ns, 275.415 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4604 | 3.4604 | 3.4604 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037784 | 0.037784 | 0.037784 | 0.0 | 1.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12311 | 0.12311 | 0.12311 | 0.0 | 3.39 Other | | 0.009562 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.077478032375, Press = 0.714167498391323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16027.085 -16027.085 -16104.215 -16104.215 298.50307 298.50307 35889.258 35889.258 1039.0704 1039.0704 35000 -16029.737 -16029.737 -16103.923 -16103.923 287.11011 287.11011 35928.042 35928.042 -1443.6517 -1443.6517 Loop time of 3.16425 on 1 procs for 1000 steps with 2000 atoms Performance: 27.305 ns/day, 0.879 hours/ns, 316.031 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9337 | 2.9337 | 2.9337 | 0.0 | 92.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057783 | 0.057783 | 0.057783 | 0.0 | 1.83 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16332 | 0.16332 | 0.16332 | 0.0 | 5.16 Other | | 0.009439 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.159826788184, Press = 0.313165309875814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16029.737 -16029.737 -16103.923 -16103.923 287.11011 287.11011 35928.042 35928.042 -1443.6517 -1443.6517 36000 -16025.549 -16025.549 -16102.464 -16102.464 297.66886 297.66886 35898.619 35898.619 444.93135 444.93135 Loop time of 3.66342 on 1 procs for 1000 steps with 2000 atoms Performance: 23.585 ns/day, 1.018 hours/ns, 272.969 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4531 | 3.4531 | 3.4531 | 0.0 | 94.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077778 | 0.077778 | 0.077778 | 0.0 | 2.12 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1231 | 0.1231 | 0.1231 | 0.0 | 3.36 Other | | 0.009427 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.131890548817, Press = -0.933374801885014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16025.549 -16025.549 -16102.464 -16102.464 297.66886 297.66886 35898.619 35898.619 444.93135 444.93135 37000 -16028.199 -16028.199 -16103.022 -16103.022 289.57548 289.57548 35885.49 35885.49 857.51035 857.51035 Loop time of 3.14371 on 1 procs for 1000 steps with 2000 atoms Performance: 27.483 ns/day, 0.873 hours/ns, 318.096 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9932 | 2.9932 | 2.9932 | 0.0 | 95.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017325 | 0.017325 | 0.017325 | 0.0 | 0.55 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1239 | 0.1239 | 0.1239 | 0.0 | 3.94 Other | | 0.009294 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.152414005025, Press = 0.849461666826777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16028.199 -16028.199 -16103.022 -16103.022 289.57548 289.57548 35885.49 35885.49 857.51035 857.51035 38000 -16026.967 -16026.967 -16102.579 -16102.579 292.62625 292.62625 35972.021 35972.021 -3854.4379 -3854.4379 Loop time of 3.13812 on 1 procs for 1000 steps with 2000 atoms Performance: 27.532 ns/day, 0.872 hours/ns, 318.662 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9895 | 2.9895 | 2.9895 | 0.0 | 95.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037618 | 0.037618 | 0.037618 | 0.0 | 1.20 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10182 | 0.10182 | 0.10182 | 0.0 | 3.24 Other | | 0.00915 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.16098581502, Press = -1.54274617321201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16026.967 -16026.967 -16102.579 -16102.579 292.62625 292.62625 35972.021 35972.021 -3854.4379 -3854.4379 39000 -16029.275 -16029.275 -16104.004 -16104.004 289.20847 289.20847 35869.983 35869.983 2142.4625 2142.4625 Loop time of 3.60884 on 1 procs for 1000 steps with 2000 atoms Performance: 23.941 ns/day, 1.002 hours/ns, 277.097 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.417 | 3.417 | 3.417 | 0.0 | 94.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037626 | 0.037626 | 0.037626 | 0.0 | 1.04 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.14463 | 0.14463 | 0.14463 | 0.0 | 4.01 Other | | 0.009497 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115994 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.114602129072, Press = -0.879102623335633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16029.275 -16029.275 -16104.004 -16104.004 289.20847 289.20847 35869.983 35869.983 2142.4625 2142.4625 40000 -16027.817 -16027.817 -16102.947 -16102.947 290.76207 290.76207 35896.89 35896.89 372.9101 372.9101 Loop time of 3.63865 on 1 procs for 1000 steps with 2000 atoms Performance: 23.745 ns/day, 1.011 hours/ns, 274.827 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4476 | 3.4476 | 3.4476 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017552 | 0.017552 | 0.017552 | 0.0 | 0.48 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16393 | 0.16393 | 0.16393 | 0.0 | 4.51 Other | | 0.009542 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.020331030655, Press = 0.970066266345683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16027.817 -16027.817 -16102.947 -16102.947 290.76207 290.76207 35896.89 35896.89 372.9101 372.9101 41000 -16028.219 -16028.219 -16103.761 -16103.761 292.35812 292.35812 35929.617 35929.617 -1683.0171 -1683.0171 Loop time of 3.49048 on 1 procs for 1000 steps with 2000 atoms Performance: 24.753 ns/day, 0.970 hours/ns, 286.494 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2394 | 3.2394 | 3.2394 | 0.0 | 92.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017811 | 0.017811 | 0.017811 | 0.0 | 0.51 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22385 | 0.22385 | 0.22385 | 0.0 | 6.41 Other | | 0.009352 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.002016526203, Press = -0.564430337196633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16028.219 -16028.219 -16103.761 -16103.761 292.35812 292.35812 35929.617 35929.617 -1683.0171 -1683.0171 42000 -16022.901 -16022.901 -16098.454 -16098.454 292.4 292.4 35894.728 35894.728 344.57196 344.57196 Loop time of 3.62861 on 1 procs for 1000 steps with 2000 atoms Performance: 23.811 ns/day, 1.008 hours/ns, 275.588 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4141 | 3.4141 | 3.4141 | 0.0 | 94.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057826 | 0.057826 | 0.057826 | 0.0 | 1.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1273 | 0.1273 | 0.1273 | 0.0 | 3.51 Other | | 0.02935 | | | 0.81 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.055065488729, Press = -0.42699858168629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16022.901 -16022.901 -16098.454 -16098.454 292.4 292.4 35894.728 35894.728 344.57196 344.57196 43000 -16028.36 -16028.36 -16104.173 -16104.173 293.40299 293.40299 35921.734 35921.734 -1010.1783 -1010.1783 Loop time of 3.62719 on 1 procs for 1000 steps with 2000 atoms Performance: 23.820 ns/day, 1.008 hours/ns, 275.696 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4763 | 3.4763 | 3.4763 | 0.0 | 95.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037724 | 0.037724 | 0.037724 | 0.0 | 1.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10378 | 0.10378 | 0.10378 | 0.0 | 2.86 Other | | 0.009323 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.067043280159, Press = -0.922315369484031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16028.36 -16028.36 -16104.173 -16104.173 293.40299 293.40299 35921.734 35921.734 -1010.1783 -1010.1783 44000 -16026.283 -16026.283 -16101.733 -16101.733 292.00186 292.00186 35889.244 35889.244 818.89634 818.89634 Loop time of 3.61639 on 1 procs for 1000 steps with 2000 atoms Performance: 23.891 ns/day, 1.005 hours/ns, 276.519 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3636 | 3.3636 | 3.3636 | 0.0 | 93.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017642 | 0.017642 | 0.017642 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2057 | 0.2057 | 0.2057 | 0.0 | 5.69 Other | | 0.02939 | | | 0.81 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.024737987947, Press = -0.949553283277051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16026.283 -16026.283 -16101.733 -16101.733 292.00186 292.00186 35889.244 35889.244 818.89634 818.89634 45000 -16027.515 -16027.515 -16102.251 -16102.251 289.2346 289.2346 35900.499 35900.499 1.61956 1.61956 Loop time of 3.64642 on 1 procs for 1000 steps with 2000 atoms Performance: 23.694 ns/day, 1.013 hours/ns, 274.241 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4146 | 3.4146 | 3.4146 | 0.0 | 93.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01756 | 0.01756 | 0.01756 | 0.0 | 0.48 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.20476 | 0.20476 | 0.20476 | 0.0 | 5.62 Other | | 0.009508 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.001763108649, Press = 1.24810710731952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16027.515 -16027.515 -16102.251 -16102.251 289.2346 289.2346 35900.499 35900.499 1.61956 1.61956 46000 -16026.644 -16026.644 -16103.205 -16103.205 296.29898 296.29898 35957.306 35957.306 -3201.2357 -3201.2357 Loop time of 3.34909 on 1 procs for 1000 steps with 2000 atoms Performance: 25.798 ns/day, 0.930 hours/ns, 298.589 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1773 | 3.1773 | 3.1773 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0782 | 0.0782 | 0.0782 | 0.0 | 2.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.083949 | 0.083949 | 0.083949 | 0.0 | 2.51 Other | | 0.009562 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.993133273575, Press = -1.22611369375798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16026.644 -16026.644 -16103.205 -16103.205 296.29898 296.29898 35957.306 35957.306 -3201.2357 -3201.2357 47000 -16028.402 -16028.402 -16103.895 -16103.895 292.16565 292.16565 35888.506 35888.506 929.12629 929.12629 Loop time of 2.15215 on 1 procs for 1000 steps with 2000 atoms Performance: 40.146 ns/day, 0.598 hours/ns, 464.651 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0212 | 2.0212 | 2.0212 | 0.0 | 93.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017486 | 0.017486 | 0.017486 | 0.0 | 0.81 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10397 | 0.10397 | 0.10397 | 0.0 | 4.83 Other | | 0.00951 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.007390639689, Press = -0.75083867826878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16028.402 -16028.402 -16103.895 -16103.895 292.16565 292.16565 35888.506 35888.506 929.12629 929.12629 48000 -16027.625 -16027.625 -16102.502 -16102.502 289.78297 289.78297 35879.628 35879.628 1021.439 1021.439 Loop time of 3.6586 on 1 procs for 1000 steps with 2000 atoms Performance: 23.616 ns/day, 1.016 hours/ns, 273.329 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4703 | 3.4703 | 3.4703 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057664 | 0.057664 | 0.057664 | 0.0 | 1.58 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12122 | 0.12122 | 0.12122 | 0.0 | 3.31 Other | | 0.009392 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.00536664147, Press = 0.563998584070611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16027.625 -16027.625 -16102.502 -16102.502 289.78297 289.78297 35879.628 35879.628 1021.439 1021.439 49000 -16025.804 -16025.804 -16102.302 -16102.302 296.05743 296.05743 35922.97 35922.97 -1271.8172 -1271.8172 Loop time of 3.55632 on 1 procs for 1000 steps with 2000 atoms Performance: 24.295 ns/day, 0.988 hours/ns, 281.189 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3977 | 3.3977 | 3.3977 | 0.0 | 95.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017521 | 0.017521 | 0.017521 | 0.0 | 0.49 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1319 | 0.1319 | 0.1319 | 0.0 | 3.71 Other | | 0.00923 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.006254301678, Press = 0.29682093231598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16025.804 -16025.804 -16102.302 -16102.302 296.05743 296.05743 35922.97 35922.97 -1271.8172 -1271.8172 50000 -16028.867 -16028.867 -16102.546 -16102.546 285.14603 285.14603 35905.415 35905.415 -498.95048 -498.95048 Loop time of 3.665 on 1 procs for 1000 steps with 2000 atoms Performance: 23.574 ns/day, 1.018 hours/ns, 272.851 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.404 | 3.404 | 3.404 | 0.0 | 92.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05807 | 0.05807 | 0.05807 | 0.0 | 1.58 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19332 | 0.19332 | 0.19332 | 0.0 | 5.27 Other | | 0.009555 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.031060575249, Press = -0.872918877909767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16028.867 -16028.867 -16102.546 -16102.546 285.14603 285.14603 35905.415 35905.415 -498.95048 -498.95048 51000 -16028.136 -16028.136 -16103.059 -16103.059 289.95987 289.95987 35859.216 35859.216 2259.5152 2259.5152 Loop time of 3.37325 on 1 procs for 1000 steps with 2000 atoms Performance: 25.613 ns/day, 0.937 hours/ns, 296.450 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2016 | 3.2016 | 3.2016 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017778 | 0.017778 | 0.017778 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14439 | 0.14439 | 0.14439 | 0.0 | 4.28 Other | | 0.009488 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.027435443089, Press = -0.905734802191559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16028.136 -16028.136 -16103.059 -16103.059 289.95987 289.95987 35859.216 35859.216 2259.5152 2259.5152 52000 -16027.059 -16027.059 -16101.322 -16101.322 287.40601 287.40601 35860.858 35860.858 2047.7248 2047.7248 Loop time of 2.48407 on 1 procs for 1000 steps with 2000 atoms Performance: 34.782 ns/day, 0.690 hours/ns, 402.565 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3118 | 2.3118 | 2.3118 | 0.0 | 93.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017755 | 0.017755 | 0.017755 | 0.0 | 0.71 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14493 | 0.14493 | 0.14493 | 0.0 | 5.83 Other | | 0.00955 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.964069696898, Press = 1.5256935491024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16027.059 -16027.059 -16101.322 -16101.322 287.40601 287.40601 35860.858 35860.858 2047.7248 2047.7248 53000 -16029.264 -16029.264 -16105.085 -16105.085 293.43684 293.43684 35947.365 35947.365 -2638.9219 -2638.9219 Loop time of 2.11107 on 1 procs for 1000 steps with 2000 atoms Performance: 40.927 ns/day, 0.586 hours/ns, 473.693 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9732 | 1.9732 | 1.9732 | 0.0 | 93.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037362 | 0.037362 | 0.037362 | 0.0 | 1.77 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.091273 | 0.091273 | 0.091273 | 0.0 | 4.32 Other | | 0.0092 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.957526299353, Press = -0.265439108409985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16029.264 -16029.264 -16105.085 -16105.085 293.43684 293.43684 35947.365 35947.365 -2638.9219 -2638.9219 54000 -16030.853 -16030.853 -16105.893 -16105.893 290.41078 290.41078 35900.135 35900.135 97.201536 97.201536 Loop time of 3.39152 on 1 procs for 1000 steps with 2000 atoms Performance: 25.475 ns/day, 0.942 hours/ns, 294.853 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2204 | 3.2204 | 3.2204 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055265 | 0.055265 | 0.055265 | 0.0 | 1.63 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.086477 | 0.086477 | 0.086477 | 0.0 | 2.55 Other | | 0.0294 | | | 0.87 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.948613701602, Press = -0.312932614078386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16030.853 -16030.853 -16105.893 -16105.893 290.41078 290.41078 35900.135 35900.135 97.201536 97.201536 55000 -16025.646 -16025.646 -16101.623 -16101.623 294.03914 294.03914 35876.525 35876.525 1434.4501 1434.4501 Loop time of 3.64406 on 1 procs for 1000 steps with 2000 atoms Performance: 23.710 ns/day, 1.012 hours/ns, 274.419 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3923 | 3.3923 | 3.3923 | 0.0 | 93.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037785 | 0.037785 | 0.037785 | 0.0 | 1.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20441 | 0.20441 | 0.20441 | 0.0 | 5.61 Other | | 0.00949 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.933380050162, Press = -0.129114287998366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -16025.646 -16025.646 -16101.623 -16101.623 294.03914 294.03914 35876.525 35876.525 1434.4501 1434.4501 56000 -16027.98 -16027.98 -16100.937 -16100.937 282.35178 282.35178 35919.257 35919.257 -1090.0343 -1090.0343 Loop time of 3.22009 on 1 procs for 1000 steps with 2000 atoms Performance: 26.832 ns/day, 0.894 hours/ns, 310.550 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0087 | 3.0087 | 3.0087 | 0.0 | 93.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017804 | 0.017804 | 0.017804 | 0.0 | 0.55 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.18403 | 0.18403 | 0.18403 | 0.0 | 5.71 Other | | 0.009485 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.915471557917, Press = 0.349790356427924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -16027.98 -16027.98 -16100.937 -16100.937 282.35178 282.35178 35919.257 35919.257 -1090.0343 -1090.0343 57000 -16025.949 -16025.949 -16101.877 -16101.877 293.84997 293.84997 35935.355 35935.355 -1970.7893 -1970.7893 Loop time of 3.14827 on 1 procs for 1000 steps with 2000 atoms Performance: 27.444 ns/day, 0.875 hours/ns, 317.635 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9768 | 2.9768 | 2.9768 | 0.0 | 94.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017733 | 0.017733 | 0.017733 | 0.0 | 0.56 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14412 | 0.14412 | 0.14412 | 0.0 | 4.58 Other | | 0.009578 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.967791190953, Press = -1.00788645711856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -16025.949 -16025.949 -16101.877 -16101.877 293.84997 293.84997 35935.355 35935.355 -1970.7893 -1970.7893 58000 -16025.543 -16025.543 -16101.981 -16101.981 295.82155 295.82155 35841.502 35841.502 3446.1916 3446.1916 Loop time of 2.73401 on 1 procs for 1000 steps with 2000 atoms Performance: 31.602 ns/day, 0.759 hours/ns, 365.763 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5621 | 2.5621 | 2.5621 | 0.0 | 93.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038013 | 0.038013 | 0.038013 | 0.0 | 1.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12428 | 0.12428 | 0.12428 | 0.0 | 4.55 Other | | 0.009557 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.968123759747, Press = -0.611409626462582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -16025.543 -16025.543 -16101.981 -16101.981 295.82155 295.82155 35841.502 35841.502 3446.1916 3446.1916 59000 -16030.628 -16030.628 -16104.851 -16104.851 287.25123 287.25123 35892.885 35892.885 232.26382 232.26382 Loop time of 3.21863 on 1 procs for 1000 steps with 2000 atoms Performance: 26.844 ns/day, 0.894 hours/ns, 310.691 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0073 | 3.0073 | 3.0073 | 0.0 | 93.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037963 | 0.037963 | 0.037963 | 0.0 | 1.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16405 | 0.16405 | 0.16405 | 0.0 | 5.10 Other | | 0.009343 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.966002711449, Press = 0.736397727456922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -16030.628 -16030.628 -16104.851 -16104.851 287.25123 287.25123 35892.885 35892.885 232.26382 232.26382 60000 -16025.292 -16025.292 -16101.878 -16101.878 296.39718 296.39718 35932.192 35932.192 -1629.188 -1629.188 Loop time of 3.68823 on 1 procs for 1000 steps with 2000 atoms Performance: 23.426 ns/day, 1.025 hours/ns, 271.133 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4764 | 3.4764 | 3.4764 | 0.0 | 94.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018111 | 0.018111 | 0.018111 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16405 | 0.16405 | 0.16405 | 0.0 | 4.45 Other | | 0.02962 | | | 0.80 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.967241823156, Press = 0.469460833802254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -16025.292 -16025.292 -16101.878 -16101.878 296.39718 296.39718 35932.192 35932.192 -1629.188 -1629.188 61000 -16026.946 -16026.946 -16104.64 -16104.64 300.68617 300.68617 35930.406 35930.406 -1307.8794 -1307.8794 Loop time of 2.50548 on 1 procs for 1000 steps with 2000 atoms Performance: 34.484 ns/day, 0.696 hours/ns, 399.125 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3953 | 2.3953 | 2.3953 | 0.0 | 95.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017409 | 0.017409 | 0.017409 | 0.0 | 0.69 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.083572 | 0.083572 | 0.083572 | 0.0 | 3.34 Other | | 0.009161 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.001218790507, Press = -0.447845226382296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -16026.946 -16026.946 -16104.64 -16104.64 300.68617 300.68617 35930.406 35930.406 -1307.8794 -1307.8794 62000 -16025.946 -16025.946 -16100.304 -16100.304 287.77415 287.77415 35884.831 35884.831 829.7011 829.7011 Loop time of 3.1414 on 1 procs for 1000 steps with 2000 atoms Performance: 27.504 ns/day, 0.873 hours/ns, 318.329 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.931 | 2.931 | 2.931 | 0.0 | 93.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017617 | 0.017617 | 0.017617 | 0.0 | 0.56 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16348 | 0.16348 | 0.16348 | 0.0 | 5.20 Other | | 0.02929 | | | 0.93 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.007147594031, Press = -0.556386999736001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -16025.946 -16025.946 -16100.304 -16100.304 287.77415 287.77415 35884.831 35884.831 829.7011 829.7011 63000 -16026.978 -16026.978 -16102.841 -16102.841 293.5982 293.5982 35895.176 35895.176 214.98964 214.98964 Loop time of 3.17649 on 1 procs for 1000 steps with 2000 atoms Performance: 27.200 ns/day, 0.882 hours/ns, 314.812 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.924 | 2.924 | 2.924 | 0.0 | 92.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037833 | 0.037833 | 0.037833 | 0.0 | 1.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.18504 | 0.18504 | 0.18504 | 0.0 | 5.83 Other | | 0.02963 | | | 0.93 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.983963917547, Press = 0.968006395415634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -16026.978 -16026.978 -16102.841 -16102.841 293.5982 293.5982 35895.176 35895.176 214.98964 214.98964 64000 -16026.249 -16026.249 -16102.485 -16102.485 295.04144 295.04144 35938.616 35938.616 -2160.0953 -2160.0953 Loop time of 3.20354 on 1 procs for 1000 steps with 2000 atoms Performance: 26.970 ns/day, 0.890 hours/ns, 312.155 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9991 | 2.9991 | 2.9991 | 0.0 | 93.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03805 | 0.03805 | 0.03805 | 0.0 | 1.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15663 | 0.15663 | 0.15663 | 0.0 | 4.89 Other | | 0.009708 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115994 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.966776301608, Press = -0.42832692364124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -16026.249 -16026.249 -16102.485 -16102.485 295.04144 295.04144 35938.616 35938.616 -2160.0953 -2160.0953 65000 -16029.086 -16029.086 -16104.344 -16104.344 291.25902 291.25902 35870.427 35870.427 1657.2852 1657.2852 Loop time of 3.57325 on 1 procs for 1000 steps with 2000 atoms Performance: 24.180 ns/day, 0.993 hours/ns, 279.857 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3624 | 3.3624 | 3.3624 | 0.0 | 94.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037523 | 0.037523 | 0.037523 | 0.0 | 1.05 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14376 | 0.14376 | 0.14376 | 0.0 | 4.02 Other | | 0.02958 | | | 0.83 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115994 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.944930342851, Press = -0.11801495485299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -16029.086 -16029.086 -16104.344 -16104.344 291.25902 291.25902 35870.427 35870.427 1657.2852 1657.2852 66000 -16025.412 -16025.412 -16100.705 -16100.705 291.39256 291.39256 35894.869 35894.869 576.8648 576.8648 Loop time of 3.64199 on 1 procs for 1000 steps with 2000 atoms Performance: 23.723 ns/day, 1.012 hours/ns, 274.575 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3498 | 3.3498 | 3.3498 | 0.0 | 91.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057827 | 0.057827 | 0.057827 | 0.0 | 1.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2248 | 0.2248 | 0.2248 | 0.0 | 6.17 Other | | 0.00949 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.934667929758, Press = 0.470834291416198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -16025.412 -16025.412 -16100.705 -16100.705 291.39256 291.39256 35894.869 35894.869 576.8648 576.8648 67000 -16027.319 -16027.319 -16102.617 -16102.617 291.41152 291.41152 35940.328 35940.328 -2358.9211 -2358.9211 Loop time of 2.69752 on 1 procs for 1000 steps with 2000 atoms Performance: 32.029 ns/day, 0.749 hours/ns, 370.710 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5257 | 2.5257 | 2.5257 | 0.0 | 93.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037521 | 0.037521 | 0.037521 | 0.0 | 1.39 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.12482 | 0.12482 | 0.12482 | 0.0 | 4.63 Other | | 0.009432 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.961576798735, Press = -0.438393797829473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -16027.319 -16027.319 -16102.617 -16102.617 291.41152 291.41152 35940.328 35940.328 -2358.9211 -2358.9211 68000 -16025.83 -16025.83 -16101.921 -16101.921 294.48318 294.48318 35884.234 35884.234 715.9446 715.9446 Loop time of 2.97734 on 1 procs for 1000 steps with 2000 atoms Performance: 29.019 ns/day, 0.827 hours/ns, 335.871 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8052 | 2.8052 | 2.8052 | 0.0 | 94.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017462 | 0.017462 | 0.017462 | 0.0 | 0.59 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.14529 | 0.14529 | 0.14529 | 0.0 | 4.88 Other | | 0.009385 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.976883600228, Press = -0.290946313231087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -16025.83 -16025.83 -16101.921 -16101.921 294.48318 294.48318 35884.234 35884.234 715.9446 715.9446 69000 -16030.212 -16030.212 -16104.733 -16104.733 288.40388 288.40388 35889.606 35889.606 656.29913 656.29913 Loop time of 2.2546 on 1 procs for 1000 steps with 2000 atoms Performance: 38.322 ns/day, 0.626 hours/ns, 443.538 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1419 | 2.1419 | 2.1419 | 0.0 | 95.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017413 | 0.017413 | 0.017413 | 0.0 | 0.77 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.085942 | 0.085942 | 0.085942 | 0.0 | 3.81 Other | | 0.009329 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.946850216963, Press = 0.0222851899196344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -16030.212 -16030.212 -16104.733 -16104.733 288.40388 288.40388 35889.606 35889.606 656.29913 656.29913 70000 -16027.126 -16027.126 -16103.398 -16103.398 295.18131 295.18131 35894.739 35894.739 413.37928 413.37928 Loop time of 3.04066 on 1 procs for 1000 steps with 2000 atoms Performance: 28.415 ns/day, 0.845 hours/ns, 328.876 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8544 | 2.8544 | 2.8544 | 0.0 | 93.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037169 | 0.037169 | 0.037169 | 0.0 | 1.22 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13978 | 0.13978 | 0.13978 | 0.0 | 4.60 Other | | 0.009327 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.92744860195, Press = 0.409598857448844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -16027.126 -16027.126 -16103.398 -16103.398 295.18131 295.18131 35894.739 35894.739 413.37928 413.37928 71000 -16027.641 -16027.641 -16100.511 -16100.511 282.01343 282.01343 35909.183 35909.183 -843.12292 -843.12292 Loop time of 2.09069 on 1 procs for 1000 steps with 2000 atoms Performance: 41.326 ns/day, 0.581 hours/ns, 478.310 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9582 | 1.9582 | 1.9582 | 0.0 | 93.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017361 | 0.017361 | 0.017361 | 0.0 | 0.83 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10597 | 0.10597 | 0.10597 | 0.0 | 5.07 Other | | 0.009185 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115994 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.906383845357, Press = 0.0591284531394685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -16027.641 -16027.641 -16100.511 -16100.511 282.01343 282.01343 35909.183 35909.183 -843.12292 -843.12292 72000 -16029.701 -16029.701 -16105.35 -16105.35 292.76928 292.76928 35876.957 35876.957 1572.0192 1572.0192 Loop time of 2.77197 on 1 procs for 1000 steps with 2000 atoms Performance: 31.169 ns/day, 0.770 hours/ns, 360.755 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6398 | 2.6398 | 2.6398 | 0.0 | 95.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017411 | 0.017411 | 0.017411 | 0.0 | 0.63 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10545 | 0.10545 | 0.10545 | 0.0 | 3.80 Other | | 0.009283 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115978 ave 115978 max 115978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115978 Ave neighs/atom = 57.989 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.907808429148, Press = -0.625835226904346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -16029.701 -16029.701 -16105.35 -16105.35 292.76928 292.76928 35876.957 35876.957 1572.0192 1572.0192 73000 -16024.124 -16024.124 -16100.781 -16100.781 296.6705 296.6705 35897.587 35897.587 535.8027 535.8027 Loop time of 3.30304 on 1 procs for 1000 steps with 2000 atoms Performance: 26.158 ns/day, 0.918 hours/ns, 302.751 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1907 | 3.1907 | 3.1907 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017195 | 0.017195 | 0.017195 | 0.0 | 0.52 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.085814 | 0.085814 | 0.085814 | 0.0 | 2.60 Other | | 0.009279 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.911149494956, Press = 0.824726304937775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -16024.124 -16024.124 -16100.781 -16100.781 296.6705 296.6705 35897.587 35897.587 535.8027 535.8027 74000 -16028.455 -16028.455 -16101.545 -16101.545 282.86488 282.86488 35921.72 35921.72 -1279.5049 -1279.5049 Loop time of 3.12762 on 1 procs for 1000 steps with 2000 atoms Performance: 27.625 ns/day, 0.869 hours/ns, 319.732 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9355 | 2.9355 | 2.9355 | 0.0 | 93.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017333 | 0.017333 | 0.017333 | 0.0 | 0.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16558 | 0.16558 | 0.16558 | 0.0 | 5.29 Other | | 0.009129 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.935296244659, Press = -0.30714508737637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -16028.455 -16028.455 -16101.545 -16101.545 282.86488 282.86488 35921.72 35921.72 -1279.5049 -1279.5049 75000 -16028.628 -16028.628 -16104.435 -16104.435 293.38189 293.38189 35881.53 35881.53 1226.1846 1226.1846 Loop time of 3.45716 on 1 procs for 1000 steps with 2000 atoms Performance: 24.992 ns/day, 0.960 hours/ns, 289.255 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2617 | 3.2617 | 3.2617 | 0.0 | 94.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037719 | 0.037719 | 0.037719 | 0.0 | 1.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14818 | 0.14818 | 0.14818 | 0.0 | 4.29 Other | | 0.009544 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.937371676127, Press = -0.246776803198223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -16028.628 -16028.628 -16104.435 -16104.435 293.38189 293.38189 35881.53 35881.53 1226.1846 1226.1846 76000 -16024.812 -16024.812 -16102.146 -16102.146 299.28933 299.28933 35890.696 35890.696 562.88432 562.88432 Loop time of 3.11423 on 1 procs for 1000 steps with 2000 atoms Performance: 27.744 ns/day, 0.865 hours/ns, 321.107 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9426 | 2.9426 | 2.9426 | 0.0 | 94.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017205 | 0.017205 | 0.017205 | 0.0 | 0.55 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14513 | 0.14513 | 0.14513 | 0.0 | 4.66 Other | | 0.009306 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.907648340805, Press = 0.458998312988727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -16024.812 -16024.812 -16102.146 -16102.146 299.28933 299.28933 35890.696 35890.696 562.88432 562.88432 77000 -16028.451 -16028.451 -16103.963 -16103.963 292.23665 292.23665 35929.397 35929.397 -1451.4642 -1451.4642 Loop time of 2.83775 on 1 procs for 1000 steps with 2000 atoms Performance: 30.447 ns/day, 0.788 hours/ns, 352.391 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.66 | 2.66 | 2.66 | 0.0 | 93.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017426 | 0.017426 | 0.017426 | 0.0 | 0.61 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.11088 | 0.11088 | 0.11088 | 0.0 | 3.91 Other | | 0.04941 | | | 1.74 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.918544254706, Press = -0.159595841633006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -16028.451 -16028.451 -16103.963 -16103.963 292.23665 292.23665 35929.397 35929.397 -1451.4642 -1451.4642 78000 -16023.834 -16023.834 -16101.499 -16101.499 300.56836 300.56836 35885.451 35885.451 1141.1293 1141.1293 Loop time of 3.18821 on 1 procs for 1000 steps with 2000 atoms Performance: 27.100 ns/day, 0.886 hours/ns, 313.656 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9338 | 2.9338 | 2.9338 | 0.0 | 92.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017413 | 0.017413 | 0.017413 | 0.0 | 0.55 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.20749 | 0.20749 | 0.20749 | 0.0 | 6.51 Other | | 0.02948 | | | 0.92 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.953216724447, Press = -0.282112322813515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -16023.834 -16023.834 -16101.499 -16101.499 300.56836 300.56836 35885.451 35885.451 1141.1293 1141.1293 79000 -16027.766 -16027.766 -16102.898 -16102.898 290.77167 290.77167 35910.235 35910.235 -556.71204 -556.71204 Loop time of 2.48474 on 1 procs for 1000 steps with 2000 atoms Performance: 34.772 ns/day, 0.690 hours/ns, 402.457 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3118 | 2.3118 | 2.3118 | 0.0 | 93.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01725 | 0.01725 | 0.01725 | 0.0 | 0.69 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14629 | 0.14629 | 0.14629 | 0.0 | 5.89 Other | | 0.009333 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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" 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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 35902.1249601607 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0