# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.592786550521851*${_u_distance} variable latticeconst_converted equal 3.592786550521851*1 lattice fcc ${latticeconst_converted} lattice fcc 3.59278655052185 Lattice spacing in x,y,z = 3.59279 3.59279 3.59279 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.9279 35.9279 35.9279) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000477076 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Cu__MO_396616545191_001 pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 46376.1026745624 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 46376.1026745624/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 46376.1026745624/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 46376.1026745624/(1*1*${_u_distance}) variable V0_metal equal 46376.1026745624/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 46376.1026745624*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 46376.1026745624 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.98409 ghost atom cutoff = 6.98409 binsize = 3.49204, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.98409 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13894.839 -13894.839 -14046.372 -14046.372 293.15 293.15 46376.103 46376.103 3489.9784 3489.9784 1000 -13727.925 -13727.925 -13883.242 -13883.242 300.47002 300.47002 47245.158 47245.158 -461.8616 -461.8616 Loop time of 68.6338 on 1 procs for 1000 steps with 4000 atoms Performance: 1.259 ns/day, 19.065 hours/ns, 14.570 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.964 | 67.964 | 67.964 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10747 | 0.10747 | 0.10747 | 0.0 | 0.16 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.48258 | 0.48258 | 0.48258 | 0.0 | 0.70 Other | | 0.0795 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13727.925 -13727.925 -13883.242 -13883.242 300.47002 300.47002 47245.158 47245.158 -461.8616 -461.8616 2000 -13743.287 -13743.287 -13894.304 -13894.304 292.15232 292.15232 47197.431 47197.431 -515.47107 -515.47107 Loop time of 71.946 on 1 procs for 1000 steps with 4000 atoms Performance: 1.201 ns/day, 19.985 hours/ns, 13.899 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.385 | 71.385 | 71.385 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14698 | 0.14698 | 0.14698 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39445 | 0.39445 | 0.39445 | 0.0 | 0.55 Other | | 0.0192 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532386 ave 532386 max 532386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532386 Ave neighs/atom = 133.096 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13743.287 -13743.287 -13894.304 -13894.304 292.15232 292.15232 47197.431 47197.431 -515.47107 -515.47107 3000 -13735.599 -13735.599 -13885.75 -13885.75 290.47679 290.47679 47204.358 47204.358 329.70487 329.70487 Loop time of 72.1579 on 1 procs for 1000 steps with 4000 atoms Performance: 1.197 ns/day, 20.044 hours/ns, 13.858 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.649 | 71.649 | 71.649 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037495 | 0.037495 | 0.037495 | 0.0 | 0.05 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.43217 | 0.43217 | 0.43217 | 0.0 | 0.60 Other | | 0.03934 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533252 ave 533252 max 533252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533252 Ave neighs/atom = 133.313 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13735.599 -13735.599 -13885.75 -13885.75 290.47679 290.47679 47204.358 47204.358 329.70487 329.70487 4000 -13740.714 -13740.714 -13891.898 -13891.898 292.47671 292.47671 47205.603 47205.603 -458.6471 -458.6471 Loop time of 71.3661 on 1 procs for 1000 steps with 4000 atoms Performance: 1.211 ns/day, 19.824 hours/ns, 14.012 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.802 | 70.802 | 70.802 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097829 | 0.097829 | 0.097829 | 0.0 | 0.14 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.42655 | 0.42655 | 0.42655 | 0.0 | 0.60 Other | | 0.03924 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532936 ave 532936 max 532936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532936 Ave neighs/atom = 133.234 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13740.714 -13740.714 -13891.898 -13891.898 292.47671 292.47671 47205.603 47205.603 -458.6471 -458.6471 5000 -13738.623 -13738.623 -13888.245 -13888.245 289.45448 289.45448 47137.922 47137.922 1868.4058 1868.4058 Loop time of 68.5741 on 1 procs for 1000 steps with 4000 atoms Performance: 1.260 ns/day, 19.048 hours/ns, 14.583 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.023 | 68.023 | 68.023 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058028 | 0.058028 | 0.058028 | 0.0 | 0.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45392 | 0.45392 | 0.45392 | 0.0 | 0.66 Other | | 0.03944 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533162 ave 533162 max 533162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533162 Ave neighs/atom = 133.291 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 295.307331096547, Press = 247.430411370668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13738.623 -13738.623 -13888.245 -13888.245 289.45448 289.45448 47137.922 47137.922 1868.4058 1868.4058 6000 -13738.295 -13738.295 -13890.06 -13890.06 293.59923 293.59923 47234.296 47234.296 -1025.44 -1025.44 Loop time of 67.866 on 1 procs for 1000 steps with 4000 atoms Performance: 1.273 ns/day, 18.852 hours/ns, 14.735 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.213 | 67.213 | 67.213 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11829 | 0.11829 | 0.11829 | 0.0 | 0.17 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.47505 | 0.47505 | 0.47505 | 0.0 | 0.70 Other | | 0.05942 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533338 ave 533338 max 533338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533338 Ave neighs/atom = 133.334 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.894177093329, Press = 10.3268816694927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13738.295 -13738.295 -13890.06 -13890.06 293.59923 293.59923 47234.296 47234.296 -1025.44 -1025.44 7000 -13739.157 -13739.157 -13887.709 -13887.709 287.38389 287.38389 47185.356 47185.356 651.16594 651.16594 Loop time of 69.9876 on 1 procs for 1000 steps with 4000 atoms Performance: 1.235 ns/day, 19.441 hours/ns, 14.288 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.41 | 69.41 | 69.41 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0581 | 0.0581 | 0.0581 | 0.0 | 0.08 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43605 | 0.43605 | 0.43605 | 0.0 | 0.62 Other | | 0.0833 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533106 ave 533106 max 533106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533106 Ave neighs/atom = 133.276 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.055336572624, Press = -0.853037748104639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13739.157 -13739.157 -13887.709 -13887.709 287.38389 287.38389 47185.356 47185.356 651.16594 651.16594 8000 -13737.683 -13737.683 -13890.282 -13890.282 295.21187 295.21187 47173.788 47173.788 676.31198 676.31198 Loop time of 69.3729 on 1 procs for 1000 steps with 4000 atoms Performance: 1.245 ns/day, 19.270 hours/ns, 14.415 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.918 | 68.918 | 68.918 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078145 | 0.078145 | 0.078145 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3371 | 0.3371 | 0.3371 | 0.0 | 0.49 Other | | 0.0393 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533130 ave 533130 max 533130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533130 Ave neighs/atom = 133.282 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.019631263452, Press = 1.92463343013837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13737.683 -13737.683 -13890.282 -13890.282 295.21187 295.21187 47173.788 47173.788 676.31198 676.31198 9000 -13741.19 -13741.19 -13891.402 -13891.402 290.59539 290.59539 47202.505 47202.505 -319.62926 -319.62926 Loop time of 69.3234 on 1 procs for 1000 steps with 4000 atoms Performance: 1.246 ns/day, 19.256 hours/ns, 14.425 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.779 | 68.779 | 68.779 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057863 | 0.057863 | 0.057863 | 0.0 | 0.08 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42739 | 0.42739 | 0.42739 | 0.0 | 0.62 Other | | 0.05922 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533336 ave 533336 max 533336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533336 Ave neighs/atom = 133.334 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.945911787985, Press = 12.1858562671223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13741.19 -13741.19 -13891.402 -13891.402 290.59539 290.59539 47202.505 47202.505 -319.62926 -319.62926 10000 -13736.186 -13736.186 -13888.337 -13888.337 294.34529 294.34529 47285.893 47285.893 -2191.9155 -2191.9155 Loop time of 69.4074 on 1 procs for 1000 steps with 4000 atoms Performance: 1.245 ns/day, 19.280 hours/ns, 14.408 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.852 | 68.852 | 68.852 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098302 | 0.098302 | 0.098302 | 0.0 | 0.14 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.41731 | 0.41731 | 0.41731 | 0.0 | 0.60 Other | | 0.03946 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533240 ave 533240 max 533240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533240 Ave neighs/atom = 133.31 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.907489406753, Press = -9.30275835768768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13736.186 -13736.186 -13888.337 -13888.337 294.34529 294.34529 47285.893 47285.893 -2191.9155 -2191.9155 11000 -13743.739 -13743.739 -13895.127 -13895.127 292.86905 292.86905 47124.847 47124.847 1444.8966 1444.8966 Loop time of 68.9604 on 1 procs for 1000 steps with 4000 atoms Performance: 1.253 ns/day, 19.156 hours/ns, 14.501 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.305 | 68.305 | 68.305 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078034 | 0.078034 | 0.078034 | 0.0 | 0.11 Output | 0.020068 | 0.020068 | 0.020068 | 0.0 | 0.03 Modify | 0.51752 | 0.51752 | 0.51752 | 0.0 | 0.75 Other | | 0.03933 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532580 ave 532580 max 532580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532580 Ave neighs/atom = 133.145 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.851141596029, Press = -1.45650075541522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13743.739 -13743.739 -13895.127 -13895.127 292.86905 292.86905 47124.847 47124.847 1444.8966 1444.8966 12000 -13737.869 -13737.869 -13889.512 -13889.512 293.3646 293.3646 47214.994 47214.994 -370.70997 -370.70997 Loop time of 65.5921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.317 ns/day, 18.220 hours/ns, 15.246 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.091 | 65.091 | 65.091 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10444 | 0.10444 | 0.10444 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35741 | 0.35741 | 0.35741 | 0.0 | 0.54 Other | | 0.03929 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533722 ave 533722 max 533722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533722 Ave neighs/atom = 133.43 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.678952555257, Press = 4.96148141145131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13737.869 -13737.869 -13889.512 -13889.512 293.3646 293.3646 47214.994 47214.994 -370.70997 -370.70997 13000 -13737.419 -13737.419 -13888.973 -13888.973 293.1929 293.1929 47219.684 47219.684 -504.6951 -504.6951 Loop time of 64.7563 on 1 procs for 1000 steps with 4000 atoms Performance: 1.334 ns/day, 17.988 hours/ns, 15.443 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.18 | 64.18 | 64.18 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11793 | 0.11793 | 0.11793 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3991 | 0.3991 | 0.3991 | 0.0 | 0.62 Other | | 0.05939 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533124 ave 533124 max 533124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533124 Ave neighs/atom = 133.281 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.643557381105, Press = -1.30682946776667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13737.419 -13737.419 -13888.973 -13888.973 293.1929 293.1929 47219.684 47219.684 -504.6951 -504.6951 14000 -13745.319 -13745.319 -13893.644 -13893.644 286.94481 286.94481 47176.055 47176.055 78.559944 78.559944 Loop time of 65.3226 on 1 procs for 1000 steps with 4000 atoms Performance: 1.323 ns/day, 18.145 hours/ns, 15.309 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.758 | 64.758 | 64.758 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11815 | 0.11815 | 0.11815 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33671 | 0.33671 | 0.33671 | 0.0 | 0.52 Other | | 0.1097 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532750 ave 532750 max 532750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532750 Ave neighs/atom = 133.188 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.592113229996, Press = 0.0226765704784628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13745.319 -13745.319 -13893.644 -13893.644 286.94481 286.94481 47176.055 47176.055 78.559944 78.559944 15000 -13737.895 -13737.895 -13890.137 -13890.137 294.52359 294.52359 47187.087 47187.087 337.08269 337.08269 Loop time of 66.9639 on 1 procs for 1000 steps with 4000 atoms Performance: 1.290 ns/day, 18.601 hours/ns, 14.933 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.528 | 66.528 | 66.528 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058269 | 0.058269 | 0.058269 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33792 | 0.33792 | 0.33792 | 0.0 | 0.50 Other | | 0.03964 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533352 ave 533352 max 533352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533352 Ave neighs/atom = 133.338 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.477645604791, Press = 1.17016824444196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13737.895 -13737.895 -13890.137 -13890.137 294.52359 294.52359 47187.087 47187.087 337.08269 337.08269 16000 -13743.754 -13743.754 -13893.124 -13893.124 288.96652 288.96652 47187.087 47187.087 -72.384992 -72.384992 Loop time of 66.8141 on 1 procs for 1000 steps with 4000 atoms Performance: 1.293 ns/day, 18.559 hours/ns, 14.967 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.36 | 66.36 | 66.36 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057275 | 0.057275 | 0.057275 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37744 | 0.37744 | 0.37744 | 0.0 | 0.56 Other | | 0.01922 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533242 ave 533242 max 533242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533242 Ave neighs/atom = 133.31 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.411339921035, Press = 1.04274620629591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13743.754 -13743.754 -13893.124 -13893.124 288.96652 288.96652 47187.087 47187.087 -72.384992 -72.384992 17000 -13740.054 -13740.054 -13892.001 -13892.001 293.95265 293.95265 47171.274 47171.274 532.47085 532.47085 Loop time of 67.0629 on 1 procs for 1000 steps with 4000 atoms Performance: 1.288 ns/day, 18.629 hours/ns, 14.911 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.53 | 66.53 | 66.53 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12568 | 0.12568 | 0.12568 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38748 | 0.38748 | 0.38748 | 0.0 | 0.58 Other | | 0.01929 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533454 ave 533454 max 533454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533454 Ave neighs/atom = 133.363 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.516278702087, Press = -0.483152791239576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13740.054 -13740.054 -13892.001 -13892.001 293.95265 293.95265 47171.274 47171.274 532.47085 532.47085 18000 -13734.137 -13734.137 -13887.697 -13887.697 297.07356 297.07356 47212.122 47212.122 -34.028933 -34.028933 Loop time of 66.1576 on 1 procs for 1000 steps with 4000 atoms Performance: 1.306 ns/day, 18.377 hours/ns, 15.115 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.591 | 65.591 | 65.591 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078397 | 0.078397 | 0.078397 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.46854 | 0.46854 | 0.46854 | 0.0 | 0.71 Other | | 0.01951 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533378 ave 533378 max 533378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533378 Ave neighs/atom = 133.345 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.684160098556, Press = 2.91763140295567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13734.137 -13734.137 -13887.697 -13887.697 297.07356 297.07356 47212.122 47212.122 -34.028933 -34.028933 19000 -13737.233 -13737.233 -13888.345 -13888.345 292.33722 292.33722 47221.693 47221.693 -459.94838 -459.94838 Loop time of 64.4241 on 1 procs for 1000 steps with 4000 atoms Performance: 1.341 ns/day, 17.896 hours/ns, 15.522 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.99 | 63.99 | 63.99 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048589 | 0.048589 | 0.048589 | 0.0 | 0.08 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34637 | 0.34637 | 0.34637 | 0.0 | 0.54 Other | | 0.03923 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533068 ave 533068 max 533068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533068 Ave neighs/atom = 133.267 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.706232249044, Press = -2.1415951170588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13737.233 -13737.233 -13888.345 -13888.345 292.33722 292.33722 47221.693 47221.693 -459.94838 -459.94838 20000 -13742.242 -13742.242 -13891.875 -13891.875 289.4745 289.4745 47111.195 47111.195 2192.1549 2192.1549 Loop time of 64.0116 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.781 hours/ns, 15.622 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.536 | 63.536 | 63.536 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13853 | 0.13853 | 0.13853 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29777 | 0.29777 | 0.29777 | 0.0 | 0.47 Other | | 0.03968 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532890 ave 532890 max 532890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532890 Ave neighs/atom = 133.222 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.647674773635, Press = 1.45388431845933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13742.242 -13742.242 -13891.875 -13891.875 289.4745 289.4745 47111.195 47111.195 2192.1549 2192.1549 21000 -13731.513 -13731.513 -13885.826 -13885.826 298.52908 298.52908 47261.818 47261.818 -1158.8374 -1158.8374 Loop time of 63.4081 on 1 procs for 1000 steps with 4000 atoms Performance: 1.363 ns/day, 17.613 hours/ns, 15.771 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.852 | 62.852 | 62.852 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098337 | 0.098337 | 0.098337 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37832 | 0.37832 | 0.37832 | 0.0 | 0.60 Other | | 0.07974 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533626 ave 533626 max 533626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533626 Ave neighs/atom = 133.406 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.76380220745, Press = 1.88233999660857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13731.513 -13731.513 -13885.826 -13885.826 298.52908 298.52908 47261.818 47261.818 -1158.8374 -1158.8374 22000 -13738.832 -13738.832 -13889.085 -13889.085 290.67485 290.67485 47216.894 47216.894 -387.00207 -387.00207 Loop time of 62.0092 on 1 procs for 1000 steps with 4000 atoms Performance: 1.393 ns/day, 17.225 hours/ns, 16.127 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.549 | 61.549 | 61.549 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058458 | 0.058458 | 0.058458 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36219 | 0.36219 | 0.36219 | 0.0 | 0.58 Other | | 0.03945 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532788 ave 532788 max 532788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532788 Ave neighs/atom = 133.197 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.803374972929, Press = -1.58025652625827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13738.832 -13738.832 -13889.085 -13889.085 290.67485 290.67485 47216.894 47216.894 -387.00207 -387.00207 23000 -13744.171 -13744.171 -13892.303 -13892.303 286.57153 286.57153 47172.068 47172.068 328.38026 328.38026 Loop time of 58.5524 on 1 procs for 1000 steps with 4000 atoms Performance: 1.476 ns/day, 16.265 hours/ns, 17.079 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.967 | 57.967 | 57.967 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14795 | 0.14795 | 0.14795 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33807 | 0.33807 | 0.33807 | 0.0 | 0.58 Other | | 0.09944 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533018 ave 533018 max 533018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533018 Ave neighs/atom = 133.255 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.703168627796, Press = -0.071181041440754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13744.171 -13744.171 -13892.303 -13892.303 286.57153 286.57153 47172.068 47172.068 328.38026 328.38026 24000 -13738.129 -13738.129 -13890.71 -13890.71 295.17833 295.17833 47202.27 47202.27 -136.19241 -136.19241 Loop time of 55.4636 on 1 procs for 1000 steps with 4000 atoms Performance: 1.558 ns/day, 15.407 hours/ns, 18.030 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.09 | 55.09 | 55.09 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057575 | 0.057575 | 0.057575 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29686 | 0.29686 | 0.29686 | 0.0 | 0.54 Other | | 0.01934 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533356 ave 533356 max 533356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533356 Ave neighs/atom = 133.339 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.756228570956, Press = 0.250717883484298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13738.129 -13738.129 -13890.71 -13890.71 295.17833 295.17833 47202.27 47202.27 -136.19241 -136.19241 25000 -13735.987 -13735.987 -13886.51 -13886.51 291.19638 291.19638 47229.646 47229.646 -540.56442 -540.56442 Loop time of 55.0925 on 1 procs for 1000 steps with 4000 atoms Performance: 1.568 ns/day, 15.303 hours/ns, 18.151 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.658 | 54.658 | 54.658 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057949 | 0.057949 | 0.057949 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35684 | 0.35684 | 0.35684 | 0.0 | 0.65 Other | | 0.01927 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533340 ave 533340 max 533340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533340 Ave neighs/atom = 133.335 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.870821724058, Press = -0.453222930848953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13735.987 -13735.987 -13886.51 -13886.51 291.19638 291.19638 47229.646 47229.646 -540.56442 -540.56442 26000 -13735.311 -13735.311 -13887.973 -13887.973 295.33552 295.33552 47196.073 47196.073 353.21672 353.21672 Loop time of 53.948 on 1 procs for 1000 steps with 4000 atoms Performance: 1.602 ns/day, 14.986 hours/ns, 18.536 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.524 | 53.524 | 53.524 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087727 | 0.087727 | 0.087727 | 0.0 | 0.16 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.31677 | 0.31677 | 0.31677 | 0.0 | 0.59 Other | | 0.01925 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532754 ave 532754 max 532754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532754 Ave neighs/atom = 133.189 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.868266411165, Press = -2.38131591869124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13735.311 -13735.311 -13887.973 -13887.973 295.33552 295.33552 47196.073 47196.073 353.21672 353.21672 27000 -13744.258 -13744.258 -13893.629 -13893.629 288.96844 288.96844 47129.414 47129.414 1392.2946 1392.2946 Loop time of 58.2955 on 1 procs for 1000 steps with 4000 atoms Performance: 1.482 ns/day, 16.193 hours/ns, 17.154 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.873 | 57.873 | 57.873 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07324 | 0.07324 | 0.07324 | 0.0 | 0.13 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.30967 | 0.30967 | 0.30967 | 0.0 | 0.53 Other | | 0.03915 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532978 ave 532978 max 532978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532978 Ave neighs/atom = 133.244 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.825082378621, Press = 1.69033846124236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13744.258 -13744.258 -13893.629 -13893.629 288.96844 288.96844 47129.414 47129.414 1392.2946 1392.2946 28000 -13737.659 -13737.659 -13891.326 -13891.326 297.27891 297.27891 47265.202 47265.202 -1991.6449 -1991.6449 Loop time of 58.7504 on 1 procs for 1000 steps with 4000 atoms Performance: 1.471 ns/day, 16.320 hours/ns, 17.021 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.189 | 58.189 | 58.189 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11767 | 0.11767 | 0.11767 | 0.0 | 0.20 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.37466 | 0.37466 | 0.37466 | 0.0 | 0.64 Other | | 0.0691 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533532 ave 533532 max 533532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533532 Ave neighs/atom = 133.383 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.789047927063, Press = 1.39024298610671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13737.659 -13737.659 -13891.326 -13891.326 297.27891 297.27891 47265.202 47265.202 -1991.6449 -1991.6449 29000 -13740.021 -13740.021 -13892.116 -13892.116 294.23799 294.23799 47193.286 47193.286 -183.38792 -183.38792 Loop time of 56.7673 on 1 procs for 1000 steps with 4000 atoms Performance: 1.522 ns/day, 15.769 hours/ns, 17.616 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.374 | 56.374 | 56.374 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037518 | 0.037518 | 0.037518 | 0.0 | 0.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33627 | 0.33627 | 0.33627 | 0.0 | 0.59 Other | | 0.01928 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532814 ave 532814 max 532814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532814 Ave neighs/atom = 133.203 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.822115329403, Press = -1.0808319611133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13740.021 -13740.021 -13892.116 -13892.116 294.23799 294.23799 47193.286 47193.286 -183.38792 -183.38792 30000 -13736.695 -13736.695 -13891.696 -13891.696 299.8593 299.8593 47185.959 47185.959 193.90943 193.90943 Loop time of 56.4129 on 1 procs for 1000 steps with 4000 atoms Performance: 1.532 ns/day, 15.670 hours/ns, 17.726 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.873 | 55.873 | 55.873 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057433 | 0.057433 | 0.057433 | 0.0 | 0.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44299 | 0.44299 | 0.44299 | 0.0 | 0.79 Other | | 0.03949 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533058 ave 533058 max 533058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533058 Ave neighs/atom = 133.264 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.864364576728, Press = -0.161437690123141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13736.695 -13736.695 -13891.696 -13891.696 299.8593 299.8593 47185.959 47185.959 193.90943 193.90943 31000 -13735.649 -13735.649 -13887.217 -13887.217 293.21919 293.21919 47231.65 47231.65 -592.68021 -592.68021 Loop time of 59.1153 on 1 procs for 1000 steps with 4000 atoms Performance: 1.462 ns/day, 16.421 hours/ns, 16.916 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.694 | 58.694 | 58.694 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096512 | 0.096512 | 0.096512 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30601 | 0.30601 | 0.30601 | 0.0 | 0.52 Other | | 0.01915 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533338 ave 533338 max 533338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533338 Ave neighs/atom = 133.334 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.887204998145, Press = -0.00767322637938433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13735.649 -13735.649 -13887.217 -13887.217 293.21919 293.21919 47231.65 47231.65 -592.68021 -592.68021 32000 -13739.845 -13739.845 -13890.608 -13890.608 291.66148 291.66148 47175.502 47175.502 523.9346 523.9346 Loop time of 58.3074 on 1 procs for 1000 steps with 4000 atoms Performance: 1.482 ns/day, 16.197 hours/ns, 17.150 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.878 | 57.878 | 57.878 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07776 | 0.07776 | 0.07776 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29251 | 0.29251 | 0.29251 | 0.0 | 0.50 Other | | 0.05923 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532848 ave 532848 max 532848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532848 Ave neighs/atom = 133.212 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.891337064173, Press = -0.92787895112801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13739.845 -13739.845 -13890.608 -13890.608 291.66148 291.66148 47175.502 47175.502 523.9346 523.9346 33000 -13738.841 -13738.841 -13891.24 -13891.24 294.82626 294.82626 47143.056 47143.056 1433.884 1433.884 Loop time of 55.0029 on 1 procs for 1000 steps with 4000 atoms Performance: 1.571 ns/day, 15.279 hours/ns, 18.181 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.426 | 54.426 | 54.426 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15786 | 0.15786 | 0.15786 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31976 | 0.31976 | 0.31976 | 0.0 | 0.58 Other | | 0.09923 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533256 ave 533256 max 533256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533256 Ave neighs/atom = 133.314 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.982290357859, Press = 1.26764679382348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13738.841 -13738.841 -13891.24 -13891.24 294.82626 294.82626 47143.056 47143.056 1433.884 1433.884 34000 -13734.32 -13734.32 -13889.407 -13889.407 300.02625 300.02625 47293.623 47293.623 -2433.2584 -2433.2584 Loop time of 54.5231 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.145 hours/ns, 18.341 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.029 | 54.029 | 54.029 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037134 | 0.037134 | 0.037134 | 0.0 | 0.07 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.39753 | 0.39753 | 0.39753 | 0.0 | 0.73 Other | | 0.05896 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533350 ave 533350 max 533350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533350 Ave neighs/atom = 133.338 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.009474279921, Press = 0.655361175400495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13734.32 -13734.32 -13889.407 -13889.407 300.02625 300.02625 47293.623 47293.623 -2433.2584 -2433.2584 35000 -13738.472 -13738.472 -13891.621 -13891.621 296.27794 296.27794 47157.618 47157.618 1009.6871 1009.6871 Loop time of 54.6468 on 1 procs for 1000 steps with 4000 atoms Performance: 1.581 ns/day, 15.180 hours/ns, 18.299 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.235 | 54.235 | 54.235 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056284 | 0.056284 | 0.056284 | 0.0 | 0.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.3164 | 0.3164 | 0.3164 | 0.0 | 0.58 Other | | 0.0391 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532818 ave 532818 max 532818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532818 Ave neighs/atom = 133.204 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.989525411587, Press = -1.75339846983813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13738.472 -13738.472 -13891.621 -13891.621 296.27794 296.27794 47157.618 47157.618 1009.6871 1009.6871 36000 -13740.402 -13740.402 -13892.371 -13892.371 293.99552 293.99552 47180.618 47180.618 174.88467 174.88467 Loop time of 50.7088 on 1 procs for 1000 steps with 4000 atoms Performance: 1.704 ns/day, 14.086 hours/ns, 19.720 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.357 | 50.357 | 50.357 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097758 | 0.097758 | 0.097758 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23523 | 0.23523 | 0.23523 | 0.0 | 0.46 Other | | 0.01896 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533200 ave 533200 max 533200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533200 Ave neighs/atom = 133.3 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.970536260776, Press = 0.948980142757656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13740.402 -13740.402 -13892.371 -13892.371 293.99552 293.99552 47180.618 47180.618 174.88467 174.88467 37000 -13737.971 -13737.971 -13889.601 -13889.601 293.33718 293.33718 47218.133 47218.133 -567.64782 -567.64782 Loop time of 61.6106 on 1 procs for 1000 steps with 4000 atoms Performance: 1.402 ns/day, 17.114 hours/ns, 16.231 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.103 | 61.103 | 61.103 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11791 | 0.11791 | 0.11791 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37062 | 0.37062 | 0.37062 | 0.0 | 0.60 Other | | 0.01917 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533246 ave 533246 max 533246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533246 Ave neighs/atom = 133.311 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.920251829368, Press = -0.122408399470136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13737.971 -13737.971 -13889.601 -13889.601 293.33718 293.33718 47218.133 47218.133 -567.64782 -567.64782 38000 -13742.294 -13742.294 -13892.223 -13892.223 290.04909 290.04909 47173.961 47173.961 311.51902 311.51902 Loop time of 62.6091 on 1 procs for 1000 steps with 4000 atoms Performance: 1.380 ns/day, 17.391 hours/ns, 15.972 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.185 | 62.185 | 62.185 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057559 | 0.057559 | 0.057559 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34681 | 0.34681 | 0.34681 | 0.0 | 0.55 Other | | 0.0193 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532772 ave 532772 max 532772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532772 Ave neighs/atom = 133.193 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.920572605455, Press = -0.653278265224221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13742.294 -13742.294 -13892.223 -13892.223 290.04909 290.04909 47173.961 47173.961 311.51902 311.51902 39000 -13737.092 -13737.092 -13892.148 -13892.148 299.96662 299.96662 47156.977 47156.977 953.98624 953.98624 Loop time of 61.347 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.041 hours/ns, 16.301 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.994 | 60.994 | 60.994 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077795 | 0.077795 | 0.077795 | 0.0 | 0.13 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.25612 | 0.25612 | 0.25612 | 0.0 | 0.42 Other | | 0.01921 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533174 ave 533174 max 533174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533174 Ave neighs/atom = 133.293 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.962541669217, Press = 0.489023438656579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13737.092 -13737.092 -13892.148 -13892.148 299.96662 299.96662 47156.977 47156.977 953.98624 953.98624 40000 -13737.659 -13737.659 -13890.014 -13890.014 294.74079 294.74079 47255.904 47255.904 -1611.3695 -1611.3695 Loop time of 60.0436 on 1 procs for 1000 steps with 4000 atoms Performance: 1.439 ns/day, 16.679 hours/ns, 16.655 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.555 | 59.555 | 59.555 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077652 | 0.077652 | 0.077652 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3719 | 0.3719 | 0.3719 | 0.0 | 0.62 Other | | 0.03928 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533266 ave 533266 max 533266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533266 Ave neighs/atom = 133.316 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.97954008261, Press = 1.5668453246381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13737.659 -13737.659 -13890.014 -13890.014 294.74079 294.74079 47255.904 47255.904 -1611.3695 -1611.3695 41000 -13738.764 -13738.764 -13887.773 -13887.773 288.26759 288.26759 47212.783 47212.783 -237.59402 -237.59402 Loop time of 54.9656 on 1 procs for 1000 steps with 4000 atoms Performance: 1.572 ns/day, 15.268 hours/ns, 18.193 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.633 | 54.633 | 54.633 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057798 | 0.057798 | 0.057798 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23544 | 0.23544 | 0.23544 | 0.0 | 0.43 Other | | 0.03915 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532766 ave 532766 max 532766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532766 Ave neighs/atom = 133.191 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.020578716978, Press = -1.5229949863651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13738.764 -13738.764 -13887.773 -13887.773 288.26759 288.26759 47212.783 47212.783 -237.59402 -237.59402 42000 -13738.776 -13738.776 -13889.194 -13889.194 290.99281 290.99281 47157.608 47157.608 1254.2549 1254.2549 Loop time of 54.8535 on 1 procs for 1000 steps with 4000 atoms Performance: 1.575 ns/day, 15.237 hours/ns, 18.230 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.402 | 54.402 | 54.402 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097256 | 0.097256 | 0.097256 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33531 | 0.33531 | 0.33531 | 0.0 | 0.61 Other | | 0.01915 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532850 ave 532850 max 532850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532850 Ave neighs/atom = 133.213 Neighbor list builds = 0 Dangerous builds = 0 if "${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 47197.8524223389 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0