# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.032082897424699*${_u_distance} variable latticeconst_converted equal 4.032082897424699*1 lattice fcc ${latticeconst_converted} lattice fcc 4.0320828974247 Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.3208 40.3208 40.3208) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000444174 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_002 pair_coeff * * Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 65552.3638473927 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65552.3638473927/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65552.3638473927/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 65552.3638473927/(1*1*${_u_distance}) variable V0_metal equal 65552.3638473927/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 65552.3638473927*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 65552.3638473927 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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 -13278.129 -13278.129 -13440 -13440 313.15 313.15 65552.364 65552.364 2637.5336 2637.5336 1000 -13108.95 -13108.95 -13280.402 -13280.402 331.68655 331.68655 66585.633 66585.633 -188.38672 -188.38672 Loop time of 19.6333 on 1 procs for 1000 steps with 4000 atoms Performance: 4.401 ns/day, 5.454 hours/ns, 50.934 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.125 | 19.125 | 19.125 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10229 | 0.10229 | 0.10229 | 0.0 | 0.52 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.36607 | 0.36607 | 0.36607 | 0.0 | 1.86 Other | | 0.04022 | | | 0.20 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13108.95 -13108.95 -13280.402 -13280.402 331.68655 331.68655 66585.633 66585.633 -188.38672 -188.38672 2000 -13118.653 -13118.653 -13279.928 -13279.928 311.99657 311.99657 66598.839 66598.839 -664.95303 -664.95303 Loop time of 20.8338 on 1 procs for 1000 steps with 4000 atoms Performance: 4.147 ns/day, 5.787 hours/ns, 47.999 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.358 | 20.358 | 20.358 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0603 | 0.0603 | 0.0603 | 0.0 | 0.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.3751 | 0.3751 | 0.3751 | 0.0 | 1.80 Other | | 0.04043 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425348 ave 425348 max 425348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425348 Ave neighs/atom = 106.337 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13118.653 -13118.653 -13279.928 -13279.928 311.99657 311.99657 66598.839 66598.839 -664.95303 -664.95303 3000 -13117.081 -13117.081 -13279.701 -13279.701 314.59974 314.59974 66544.596 66544.596 -177.94441 -177.94441 Loop time of 19.9375 on 1 procs for 1000 steps with 4000 atoms Performance: 4.334 ns/day, 5.538 hours/ns, 50.157 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.411 | 19.411 | 19.411 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040349 | 0.040349 | 0.040349 | 0.0 | 0.20 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.4256 | 0.4256 | 0.4256 | 0.0 | 2.13 Other | | 0.0602 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424946 ave 424946 max 424946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424946 Ave neighs/atom = 106.237 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13117.081 -13117.081 -13279.701 -13279.701 314.59974 314.59974 66544.596 66544.596 -177.94441 -177.94441 4000 -13114.108 -13114.108 -13275.987 -13275.987 313.16769 313.16769 66556.981 66556.981 -3.9336933 -3.9336933 Loop time of 20.0909 on 1 procs for 1000 steps with 4000 atoms Performance: 4.300 ns/day, 5.581 hours/ns, 49.774 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.623 | 19.623 | 19.623 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12055 | 0.12055 | 0.12055 | 0.0 | 0.60 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.32645 | 0.32645 | 0.32645 | 0.0 | 1.62 Other | | 0.02063 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426472 ave 426472 max 426472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426472 Ave neighs/atom = 106.618 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13114.108 -13114.108 -13275.987 -13275.987 313.16769 313.16769 66556.981 66556.981 -3.9336933 -3.9336933 5000 -13119.413 -13119.413 -13280.82 -13280.82 312.25254 312.25254 66545.616 66545.616 -184.06525 -184.06525 Loop time of 23.3862 on 1 procs for 1000 steps with 4000 atoms Performance: 3.694 ns/day, 6.496 hours/ns, 42.760 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.883 | 22.883 | 22.883 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14064 | 0.14064 | 0.14064 | 0.0 | 0.60 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34245 | 0.34245 | 0.34245 | 0.0 | 1.46 Other | | 0.02053 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425756 ave 425756 max 425756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425756 Ave neighs/atom = 106.439 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.293427861459, Press = -77.0163422086082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13119.413 -13119.413 -13280.82 -13280.82 312.25254 312.25254 66545.616 66545.616 -184.06525 -184.06525 6000 -13113.867 -13113.867 -13275.222 -13275.222 312.15162 312.15162 66611.272 66611.272 -546.21443 -546.21443 Loop time of 22.6095 on 1 procs for 1000 steps with 4000 atoms Performance: 3.821 ns/day, 6.280 hours/ns, 44.229 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.027 | 22.027 | 22.027 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10029 | 0.10029 | 0.10029 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40164 | 0.40164 | 0.40164 | 0.0 | 1.78 Other | | 0.08066 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426308 ave 426308 max 426308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426308 Ave neighs/atom = 106.577 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.947280560766, Press = -1.25491401824457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13113.867 -13113.867 -13275.222 -13275.222 312.15162 312.15162 66611.272 66611.272 -546.21443 -546.21443 7000 -13119.821 -13119.821 -13278.52 -13278.52 307.01478 307.01478 66481.234 66481.234 597.9678 597.9678 Loop time of 24.1813 on 1 procs for 1000 steps with 4000 atoms Performance: 3.573 ns/day, 6.717 hours/ns, 41.354 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.669 | 23.669 | 23.669 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061494 | 0.061494 | 0.061494 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4107 | 0.4107 | 0.4107 | 0.0 | 1.70 Other | | 0.04046 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425320 ave 425320 max 425320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425320 Ave neighs/atom = 106.33 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.080630421754, Press = 10.5495434277578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13119.821 -13119.821 -13278.52 -13278.52 307.01478 307.01478 66481.234 66481.234 597.9678 597.9678 8000 -13115.169 -13115.169 -13276.875 -13276.875 312.83107 312.83107 66453.373 66453.373 1166.1716 1166.1716 Loop time of 23.5176 on 1 procs for 1000 steps with 4000 atoms Performance: 3.674 ns/day, 6.533 hours/ns, 42.521 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.937 | 22.937 | 22.937 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07992 | 0.07992 | 0.07992 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.46021 | 0.46021 | 0.46021 | 0.0 | 1.96 Other | | 0.04034 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427744 ave 427744 max 427744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427744 Ave neighs/atom = 106.936 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.976387640591, Press = -7.62584927258841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13115.169 -13115.169 -13276.875 -13276.875 312.83107 312.83107 66453.373 66453.373 1166.1716 1166.1716 9000 -13119.893 -13119.893 -13278.629 -13278.629 307.08406 307.08406 66589.754 66589.754 -489.29089 -489.29089 Loop time of 21.9235 on 1 procs for 1000 steps with 4000 atoms Performance: 3.941 ns/day, 6.090 hours/ns, 45.613 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.404 | 21.404 | 21.404 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099714 | 0.099714 | 0.099714 | 0.0 | 0.45 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.39944 | 0.39944 | 0.39944 | 0.0 | 1.82 Other | | 0.02012 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427982 ave 427982 max 427982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427982 Ave neighs/atom = 106.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.857829648212, Press = -9.09807859226823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13119.893 -13119.893 -13278.629 -13278.629 307.08406 307.08406 66589.754 66589.754 -489.29089 -489.29089 10000 -13117.66 -13117.66 -13279.732 -13279.732 313.53933 313.53933 66605.101 66605.101 -727.21887 -727.21887 Loop time of 23.5589 on 1 procs for 1000 steps with 4000 atoms Performance: 3.667 ns/day, 6.544 hours/ns, 42.447 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.037 | 23.037 | 23.037 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1204 | 0.1204 | 0.1204 | 0.0 | 0.51 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.34068 | 0.34068 | 0.34068 | 0.0 | 1.45 Other | | 0.06043 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425382 ave 425382 max 425382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425382 Ave neighs/atom = 106.346 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.903687358951, Press = -1.05476159604444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13117.66 -13117.66 -13279.732 -13279.732 313.53933 313.53933 66605.101 66605.101 -727.21887 -727.21887 11000 -13115.627 -13115.627 -13279.042 -13279.042 316.13755 316.13755 66549.784 66549.784 17.647356 17.647356 Loop time of 22.3465 on 1 procs for 1000 steps with 4000 atoms Performance: 3.866 ns/day, 6.207 hours/ns, 44.750 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.94 | 21.94 | 21.94 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060261 | 0.060261 | 0.060261 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32634 | 0.32634 | 0.32634 | 0.0 | 1.46 Other | | 0.02013 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424934 ave 424934 max 424934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424934 Ave neighs/atom = 106.234 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.978865265826, Press = 1.70779970132979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13115.627 -13115.627 -13279.042 -13279.042 316.13755 316.13755 66549.784 66549.784 17.647356 17.647356 12000 -13116.972 -13116.972 -13278.781 -13278.781 313.02978 313.02978 66508.324 66508.324 535.07788 535.07788 Loop time of 25.3485 on 1 procs for 1000 steps with 4000 atoms Performance: 3.408 ns/day, 7.041 hours/ns, 39.450 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.849 | 24.849 | 24.849 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093201 | 0.093201 | 0.093201 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3862 | 0.3862 | 0.3862 | 0.0 | 1.52 Other | | 0.02005 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425934 ave 425934 max 425934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425934 Ave neighs/atom = 106.484 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.926862994381, Press = -1.31182007237486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13116.972 -13116.972 -13278.781 -13278.781 313.02978 313.02978 66508.324 66508.324 535.07788 535.07788 13000 -13120.26 -13120.26 -13278.51 -13278.51 306.14442 306.14442 66564.732 66564.732 -126.96673 -126.96673 Loop time of 25.1917 on 1 procs for 1000 steps with 4000 atoms Performance: 3.430 ns/day, 6.998 hours/ns, 39.696 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.639 | 24.639 | 24.639 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078819 | 0.078819 | 0.078819 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43329 | 0.43329 | 0.43329 | 0.0 | 1.72 Other | | 0.04042 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426942 ave 426942 max 426942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426942 Ave neighs/atom = 106.736 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.012074106564, Press = -1.55026756377259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13120.26 -13120.26 -13278.51 -13278.51 306.14442 306.14442 66564.732 66564.732 -126.96673 -126.96673 14000 -13117.373 -13117.373 -13276.821 -13276.821 308.46284 308.46284 66556.289 66556.289 -98.718865 -98.718865 Loop time of 23.5753 on 1 procs for 1000 steps with 4000 atoms Performance: 3.665 ns/day, 6.549 hours/ns, 42.417 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.2 | 23.2 | 23.2 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069583 | 0.069583 | 0.069583 | 0.0 | 0.30 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.24562 | 0.24562 | 0.24562 | 0.0 | 1.04 Other | | 0.06009 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425842 ave 425842 max 425842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425842 Ave neighs/atom = 106.46 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.135516499585, Press = 3.09911405270563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13117.373 -13117.373 -13276.821 -13276.821 308.46284 308.46284 66556.289 66556.289 -98.718865 -98.718865 15000 -13114.573 -13114.573 -13279.003 -13279.003 318.10076 318.10076 66404.715 66404.715 1601.7622 1601.7622 Loop time of 23.9377 on 1 procs for 1000 steps with 4000 atoms Performance: 3.609 ns/day, 6.649 hours/ns, 41.775 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.173 | 23.173 | 23.173 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0998 | 0.0998 | 0.0998 | 0.0 | 0.42 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.60468 | 0.60468 | 0.60468 | 0.0 | 2.53 Other | | 0.05991 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426098 ave 426098 max 426098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426098 Ave neighs/atom = 106.525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.238454126265, Press = 1.99574471784427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13114.573 -13114.573 -13279.003 -13279.003 318.10076 318.10076 66404.715 66404.715 1601.7622 1601.7622 16000 -13119.636 -13119.636 -13282.725 -13282.725 315.50747 315.50747 66495.287 66495.287 382.84191 382.84191 Loop time of 23.3757 on 1 procs for 1000 steps with 4000 atoms Performance: 3.696 ns/day, 6.493 hours/ns, 42.779 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.634 | 22.634 | 22.634 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080276 | 0.080276 | 0.080276 | 0.0 | 0.34 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.60742 | 0.60742 | 0.60742 | 0.0 | 2.60 Other | | 0.05415 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429270 ave 429270 max 429270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429270 Ave neighs/atom = 107.317 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.251668940261, Press = -3.39757460322549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13119.636 -13119.636 -13282.725 -13282.725 315.50747 315.50747 66495.287 66495.287 382.84191 382.84191 17000 -13116.13 -13116.13 -13276.023 -13276.023 309.32322 309.32322 66570.186 66570.186 -102.9633 -102.9633 Loop time of 23.3282 on 1 procs for 1000 steps with 4000 atoms Performance: 3.704 ns/day, 6.480 hours/ns, 42.866 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.945 | 22.945 | 22.945 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059107 | 0.059107 | 0.059107 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28485 | 0.28485 | 0.28485 | 0.0 | 1.22 Other | | 0.03971 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426962 ave 426962 max 426962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426962 Ave neighs/atom = 106.74 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230452185963, Press = -1.2740879900492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13116.13 -13116.13 -13276.023 -13276.023 309.32322 309.32322 66570.186 66570.186 -102.9633 -102.9633 18000 -13122.151 -13122.151 -13277.319 -13277.319 300.18349 300.18349 66530.018 66530.018 291.51818 291.51818 Loop time of 23.9079 on 1 procs for 1000 steps with 4000 atoms Performance: 3.614 ns/day, 6.641 hours/ns, 41.827 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.263 | 23.263 | 23.263 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15954 | 0.15954 | 0.15954 | 0.0 | 0.67 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40511 | 0.40511 | 0.40511 | 0.0 | 1.69 Other | | 0.07996 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426116 ave 426116 max 426116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426116 Ave neighs/atom = 106.529 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.216419986979, Press = -0.370391929356694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13122.151 -13122.151 -13277.319 -13277.319 300.18349 300.18349 66530.018 66530.018 291.51818 291.51818 19000 -13116.353 -13116.353 -13279.305 -13279.305 315.24271 315.24271 66550.98 66550.98 -105.78476 -105.78476 Loop time of 22.7164 on 1 procs for 1000 steps with 4000 atoms Performance: 3.803 ns/day, 6.310 hours/ns, 44.021 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.171 | 22.171 | 22.171 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07958 | 0.07958 | 0.07958 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40585 | 0.40585 | 0.40585 | 0.0 | 1.79 Other | | 0.05985 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426514 ave 426514 max 426514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426514 Ave neighs/atom = 106.629 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.008346057114, Press = 0.297890087829635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13116.353 -13116.353 -13279.305 -13279.305 315.24271 315.24271 66550.98 66550.98 -105.78476 -105.78476 20000 -13118.747 -13118.747 -13280.313 -13280.313 312.5609 312.5609 66510.864 66510.864 369.91459 369.91459 Loop time of 22.3081 on 1 procs for 1000 steps with 4000 atoms Performance: 3.873 ns/day, 6.197 hours/ns, 44.827 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.708 | 21.708 | 21.708 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1297 | 0.1297 | 0.1297 | 0.0 | 0.58 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42603 | 0.42603 | 0.42603 | 0.0 | 1.91 Other | | 0.04412 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425964 ave 425964 max 425964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425964 Ave neighs/atom = 106.491 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.990912766493, Press = -0.522155734659777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13118.747 -13118.747 -13280.313 -13280.313 312.5609 312.5609 66510.864 66510.864 369.91459 369.91459 21000 -13116.924 -13116.924 -13277.236 -13277.236 310.13438 310.13438 66548.307 66548.307 91.42492 91.42492 Loop time of 22.0286 on 1 procs for 1000 steps with 4000 atoms Performance: 3.922 ns/day, 6.119 hours/ns, 45.395 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.343 | 21.343 | 21.343 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089299 | 0.089299 | 0.089299 | 0.0 | 0.41 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.49663 | 0.49663 | 0.49663 | 0.0 | 2.25 Other | | 0.1002 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427436 ave 427436 max 427436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427436 Ave neighs/atom = 106.859 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.844632974912, Press = -1.93163104319433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13116.924 -13116.924 -13277.236 -13277.236 310.13438 310.13438 66548.307 66548.307 91.42492 91.42492 22000 -13118.345 -13118.345 -13277.689 -13277.689 308.26236 308.26236 66625.867 66625.867 -925.11795 -925.11795 Loop time of 20.1715 on 1 procs for 1000 steps with 4000 atoms Performance: 4.283 ns/day, 5.603 hours/ns, 49.575 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.659 | 19.659 | 19.659 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0891 | 0.0891 | 0.0891 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40363 | 0.40363 | 0.40363 | 0.0 | 2.00 Other | | 0.01958 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426408 ave 426408 max 426408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426408 Ave neighs/atom = 106.602 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.849432109584, Press = -0.815298785023185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13118.345 -13118.345 -13277.689 -13277.689 308.26236 308.26236 66625.867 66625.867 -925.11795 -925.11795 23000 -13115.348 -13115.348 -13277.488 -13277.488 313.67032 313.67032 66606.127 66606.127 -636.44542 -636.44542 Loop time of 18.9995 on 1 procs for 1000 steps with 4000 atoms Performance: 4.547 ns/day, 5.278 hours/ns, 52.633 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.557 | 18.557 | 18.557 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079478 | 0.079478 | 0.079478 | 0.0 | 0.42 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.34359 | 0.34359 | 0.34359 | 0.0 | 1.81 Other | | 0.01973 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424906 ave 424906 max 424906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424906 Ave neighs/atom = 106.227 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.887321881932, Press = 2.24707990680844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13115.348 -13115.348 -13277.488 -13277.488 313.67032 313.67032 66606.127 66606.127 -636.44542 -636.44542 24000 -13117.276 -13117.276 -13276.823 -13276.823 308.65549 308.65549 66463.524 66463.524 1015.4506 1015.4506 Loop time of 20.8582 on 1 procs for 1000 steps with 4000 atoms Performance: 4.142 ns/day, 5.794 hours/ns, 47.943 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.353 | 20.353 | 20.353 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14053 | 0.14053 | 0.14053 | 0.0 | 0.67 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32513 | 0.32513 | 0.32513 | 0.0 | 1.56 Other | | 0.0398 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424820 ave 424820 max 424820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424820 Ave neighs/atom = 106.205 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.774419045879, Press = 0.708351968203924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13117.276 -13117.276 -13276.823 -13276.823 308.65549 308.65549 66463.524 66463.524 1015.4506 1015.4506 25000 -13115.821 -13115.821 -13279.564 -13279.564 316.77249 316.77249 66502.384 66502.384 427.40377 427.40377 Loop time of 20.7384 on 1 procs for 1000 steps with 4000 atoms Performance: 4.166 ns/day, 5.761 hours/ns, 48.220 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.375 | 20.375 | 20.375 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039014 | 0.039014 | 0.039014 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3044 | 0.3044 | 0.3044 | 0.0 | 1.47 Other | | 0.01965 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427652 ave 427652 max 427652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427652 Ave neighs/atom = 106.913 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.800408663362, Press = -0.780982681699352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13115.821 -13115.821 -13279.564 -13279.564 316.77249 316.77249 66502.384 66502.384 427.40377 427.40377 26000 -13114.926 -13114.926 -13277.882 -13277.882 315.2482 315.2482 66527.239 66527.239 341.2986 341.2986 Loop time of 19.1012 on 1 procs for 1000 steps with 4000 atoms Performance: 4.523 ns/day, 5.306 hours/ns, 52.353 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.572 | 18.572 | 18.572 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10924 | 0.10924 | 0.10924 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38281 | 0.38281 | 0.38281 | 0.0 | 2.00 Other | | 0.03724 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427176 ave 427176 max 427176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427176 Ave neighs/atom = 106.794 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.799686236032, Press = -0.0652623780680661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13114.926 -13114.926 -13277.882 -13277.882 315.2482 315.2482 66527.239 66527.239 341.2986 341.2986 27000 -13117.981 -13117.981 -13281.212 -13281.212 315.78282 315.78282 66542.416 66542.416 -172.60159 -172.60159 Loop time of 19.4173 on 1 procs for 1000 steps with 4000 atoms Performance: 4.450 ns/day, 5.394 hours/ns, 51.500 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.005 | 19.005 | 19.005 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099274 | 0.099274 | 0.099274 | 0.0 | 0.51 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25117 | 0.25117 | 0.25117 | 0.0 | 1.29 Other | | 0.06145 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426654 ave 426654 max 426654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426654 Ave neighs/atom = 106.663 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.815587901429, Press = -0.761418711113633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13117.981 -13117.981 -13281.212 -13281.212 315.78282 315.78282 66542.416 66542.416 -172.60159 -172.60159 28000 -13107.95 -13107.95 -13273.97 -13273.97 321.17614 321.17614 66567.88 66567.88 4.1313236 4.1313236 Loop time of 19.5666 on 1 procs for 1000 steps with 4000 atoms Performance: 4.416 ns/day, 5.435 hours/ns, 51.107 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.144 | 19.144 | 19.144 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069225 | 0.069225 | 0.069225 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29603 | 0.29603 | 0.29603 | 0.0 | 1.51 Other | | 0.05761 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426248 ave 426248 max 426248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426248 Ave neighs/atom = 106.562 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.868767134248, Press = -0.00948042518203081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13107.95 -13107.95 -13273.97 -13273.97 321.17614 321.17614 66567.88 66567.88 4.1313236 4.1313236 29000 -13120.287 -13120.287 -13280.84 -13280.84 310.60046 310.60046 66522.752 66522.752 21.130188 21.130188 Loop time of 23.3958 on 1 procs for 1000 steps with 4000 atoms Performance: 3.693 ns/day, 6.499 hours/ns, 42.743 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.872 | 22.872 | 22.872 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058666 | 0.058666 | 0.058666 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42517 | 0.42517 | 0.42517 | 0.0 | 1.82 Other | | 0.03972 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425510 ave 425510 max 425510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425510 Ave neighs/atom = 106.377 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.944849748663, Press = -0.245574597522531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13120.287 -13120.287 -13280.84 -13280.84 310.60046 310.60046 66522.752 66522.752 21.130188 21.130188 30000 -13116.269 -13116.269 -13276.746 -13276.746 310.45253 310.45253 66524.612 66524.612 385.77234 385.77234 Loop time of 22.9486 on 1 procs for 1000 steps with 4000 atoms Performance: 3.765 ns/day, 6.375 hours/ns, 43.576 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.429 | 22.429 | 22.429 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058706 | 0.058706 | 0.058706 | 0.0 | 0.26 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.4213 | 0.4213 | 0.4213 | 0.0 | 1.84 Other | | 0.0395 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426444 ave 426444 max 426444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426444 Ave neighs/atom = 106.611 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.935381833686, Press = -0.252869844945576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13116.269 -13116.269 -13276.746 -13276.746 310.45253 310.45253 66524.612 66524.612 385.77234 385.77234 31000 -13120.774 -13120.774 -13279.755 -13279.755 307.55964 307.55964 66498.336 66498.336 289.62034 289.62034 Loop time of 23.1428 on 1 procs for 1000 steps with 4000 atoms Performance: 3.733 ns/day, 6.429 hours/ns, 43.210 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.774 | 22.774 | 22.774 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078261 | 0.078261 | 0.078261 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25126 | 0.25126 | 0.25126 | 0.0 | 1.09 Other | | 0.03952 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426930 ave 426930 max 426930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426930 Ave neighs/atom = 106.733 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.901255946175, Press = -1.05174772757202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13120.774 -13120.774 -13279.755 -13279.755 307.55964 307.55964 66498.336 66498.336 289.62034 289.62034 32000 -13114.812 -13114.812 -13276.558 -13276.558 312.90934 312.90934 66575.37 66575.37 -320.22604 -320.22604 Loop time of 23.3354 on 1 procs for 1000 steps with 4000 atoms Performance: 3.703 ns/day, 6.482 hours/ns, 42.853 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.916 | 22.916 | 22.916 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079067 | 0.079067 | 0.079067 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32119 | 0.32119 | 0.32119 | 0.0 | 1.38 Other | | 0.01949 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427468 ave 427468 max 427468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427468 Ave neighs/atom = 106.867 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.837305732383, Press = -1.22287693744402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13114.812 -13114.812 -13276.558 -13276.558 312.90934 312.90934 66575.37 66575.37 -320.22604 -320.22604 33000 -13117.671 -13117.671 -13279.708 -13279.708 313.47113 313.47113 66595.459 66595.459 -785.06495 -785.06495 Loop time of 23.1351 on 1 procs for 1000 steps with 4000 atoms Performance: 3.735 ns/day, 6.426 hours/ns, 43.224 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.695 | 22.695 | 22.695 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058659 | 0.058659 | 0.058659 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36149 | 0.36149 | 0.36149 | 0.0 | 1.56 Other | | 0.01954 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425552 ave 425552 max 425552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425552 Ave neighs/atom = 106.388 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.835226487057, Press = 0.208976820794052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13117.671 -13117.671 -13279.708 -13279.708 313.47113 313.47113 66595.459 66595.459 -785.06495 -785.06495 34000 -13115.518 -13115.518 -13279.687 -13279.687 317.5959 317.5959 66473.638 66473.638 954.8482 954.8482 Loop time of 21.4696 on 1 procs for 1000 steps with 4000 atoms Performance: 4.024 ns/day, 5.964 hours/ns, 46.577 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.877 | 20.877 | 20.877 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078114 | 0.078114 | 0.078114 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42478 | 0.42478 | 0.42478 | 0.0 | 1.98 Other | | 0.0895 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425270 ave 425270 max 425270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425270 Ave neighs/atom = 106.317 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.805580926221, Press = 0.519872406936154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13115.518 -13115.518 -13279.687 -13279.687 317.5959 317.5959 66473.638 66473.638 954.8482 954.8482 35000 -13119.436 -13119.436 -13279.09 -13279.09 308.86213 308.86213 66417.962 66417.962 1500.6107 1500.6107 Loop time of 20.3907 on 1 procs for 1000 steps with 4000 atoms Performance: 4.237 ns/day, 5.664 hours/ns, 49.042 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.992 | 19.992 | 19.992 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066245 | 0.066245 | 0.066245 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31312 | 0.31312 | 0.31312 | 0.0 | 1.54 Other | | 0.01938 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427502 ave 427502 max 427502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427502 Ave neighs/atom = 106.876 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.805108144568, Press = -0.872237490739382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13119.436 -13119.436 -13279.09 -13279.09 308.86213 308.86213 66417.962 66417.962 1500.6107 1500.6107 36000 -13113.369 -13113.369 -13276.691 -13276.691 315.9574 315.9574 66585.096 66585.096 -333.74004 -333.74004 Loop time of 23.6207 on 1 procs for 1000 steps with 4000 atoms Performance: 3.658 ns/day, 6.561 hours/ns, 42.336 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.062 | 23.062 | 23.062 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078527 | 0.078527 | 0.078527 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44128 | 0.44128 | 0.44128 | 0.0 | 1.87 Other | | 0.03941 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428770 ave 428770 max 428770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428770 Ave neighs/atom = 107.192 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.80815252272, Press = -1.14802483462583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13113.369 -13113.369 -13276.691 -13276.691 315.9574 315.9574 66585.096 66585.096 -333.74004 -333.74004 37000 -13116.069 -13116.069 -13276.059 -13276.059 309.51107 309.51107 66572.436 66572.436 -352.34048 -352.34048 Loop time of 23.9796 on 1 procs for 1000 steps with 4000 atoms Performance: 3.603 ns/day, 6.661 hours/ns, 41.702 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.582 | 23.582 | 23.582 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067935 | 0.067935 | 0.067935 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29084 | 0.29084 | 0.29084 | 0.0 | 1.21 Other | | 0.03908 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425302 ave 425302 max 425302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425302 Ave neighs/atom = 106.326 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.809651211629, Press = -0.275916703717813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13116.069 -13116.069 -13276.059 -13276.059 309.51107 309.51107 66572.436 66572.436 -352.34048 -352.34048 38000 -13115.334 -13115.334 -13278.12 -13278.12 314.92019 314.92019 66571.544 66571.544 -149.3013 -149.3013 Loop time of 23.3915 on 1 procs for 1000 steps with 4000 atoms Performance: 3.694 ns/day, 6.498 hours/ns, 42.751 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.83 | 22.83 | 22.83 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057919 | 0.057919 | 0.057919 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.46396 | 0.46396 | 0.46396 | 0.0 | 1.98 Other | | 0.03961 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425774 ave 425774 max 425774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425774 Ave neighs/atom = 106.444 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.784102324071, Press = -0.349934096074077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13115.334 -13115.334 -13278.12 -13278.12 314.92019 314.92019 66571.544 66571.544 -149.3013 -149.3013 39000 -13112.334 -13112.334 -13277.29 -13277.29 319.11698 319.11698 66563.36 66563.36 -1.7739128 -1.7739128 Loop time of 22.6605 on 1 procs for 1000 steps with 4000 atoms Performance: 3.813 ns/day, 6.295 hours/ns, 44.130 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.003 | 22.003 | 22.003 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057507 | 0.057507 | 0.057507 | 0.0 | 0.25 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.54005 | 0.54005 | 0.54005 | 0.0 | 2.38 Other | | 0.05957 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425754 ave 425754 max 425754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425754 Ave neighs/atom = 106.439 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.756226006828, Press = -0.127109114220312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13112.334 -13112.334 -13277.29 -13277.29 319.11698 319.11698 66563.36 66563.36 -1.7739128 -1.7739128 40000 -13114.406 -13114.406 -13277.03 -13277.03 314.60667 314.60667 66495.668 66495.668 771.6163 771.6163 Loop time of 22.9491 on 1 procs for 1000 steps with 4000 atoms Performance: 3.765 ns/day, 6.375 hours/ns, 43.575 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.443 | 22.443 | 22.443 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1278 | 0.1278 | 0.1278 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33876 | 0.33876 | 0.33876 | 0.0 | 1.48 Other | | 0.03956 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426050 ave 426050 max 426050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426050 Ave neighs/atom = 106.513 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.776201376518, Press = -0.396023821433286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13114.406 -13114.406 -13277.03 -13277.03 314.60667 314.60667 66495.668 66495.668 771.6163 771.6163 41000 -13115.55 -13115.55 -13278.54 -13278.54 315.31579 315.31579 66540.127 66540.127 56.532298 56.532298 Loop time of 22.7321 on 1 procs for 1000 steps with 4000 atoms Performance: 3.801 ns/day, 6.314 hours/ns, 43.991 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.216 | 22.216 | 22.216 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078026 | 0.078026 | 0.078026 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35921 | 0.35921 | 0.35921 | 0.0 | 1.58 Other | | 0.0793 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427570 ave 427570 max 427570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427570 Ave neighs/atom = 106.892 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.7840769109, Press = -1.28689560011624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13115.55 -13115.55 -13278.54 -13278.54 315.31579 315.31579 66540.127 66540.127 56.532298 56.532298 42000 -13114.217 -13114.217 -13275.783 -13275.783 312.56035 312.56035 66633.145 66633.145 -865.61312 -865.61312 Loop time of 23.1203 on 1 procs for 1000 steps with 4000 atoms Performance: 3.737 ns/day, 6.422 hours/ns, 43.252 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.433 | 22.433 | 22.433 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12772 | 0.12772 | 0.12772 | 0.0 | 0.55 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.50032 | 0.50032 | 0.50032 | 0.0 | 2.16 Other | | 0.05942 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426154 ave 426154 max 426154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426154 Ave neighs/atom = 106.538 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.856291833747, Press = -0.533534095457281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13114.217 -13114.217 -13275.783 -13275.783 312.56035 312.56035 66633.145 66633.145 -865.61312 -865.61312 43000 -13118.495 -13118.495 -13279.12 -13279.12 310.74036 310.74036 66563.552 66563.552 -327.61158 -327.61158 Loop time of 23.9459 on 1 procs for 1000 steps with 4000 atoms Performance: 3.608 ns/day, 6.652 hours/ns, 41.761 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.429 | 23.429 | 23.429 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0975 | 0.0975 | 0.0975 | 0.0 | 0.41 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.37874 | 0.37874 | 0.37874 | 0.0 | 1.58 Other | | 0.04077 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424730 ave 424730 max 424730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424730 Ave neighs/atom = 106.183 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.895037880082, Press = 0.661140047345964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13118.495 -13118.495 -13279.12 -13279.12 310.74036 310.74036 66563.552 66563.552 -327.61158 -327.61158 44000 -13118.982 -13118.982 -13281.116 -13281.116 313.65835 313.65835 66393.695 66393.695 1595.9359 1595.9359 Loop time of 27.1918 on 1 procs for 1000 steps with 4000 atoms Performance: 3.177 ns/day, 7.553 hours/ns, 36.776 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.595 | 26.595 | 26.595 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057719 | 0.057719 | 0.057719 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45929 | 0.45929 | 0.45929 | 0.0 | 1.69 Other | | 0.07945 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426054 ave 426054 max 426054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426054 Ave neighs/atom = 106.513 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.9261145185, Press = 0.707955441656092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13118.982 -13118.982 -13281.116 -13281.116 313.65835 313.65835 66393.695 66393.695 1595.9359 1595.9359 45000 -13114.947 -13114.947 -13277.785 -13277.785 315.02158 315.02158 66486.434 66486.434 867.25856 867.25856 Loop time of 24.2361 on 1 procs for 1000 steps with 4000 atoms Performance: 3.565 ns/day, 6.732 hours/ns, 41.261 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.831 | 23.831 | 23.831 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057216 | 0.057216 | 0.057216 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32879 | 0.32879 | 0.32879 | 0.0 | 1.36 Other | | 0.01905 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429160 ave 429160 max 429160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429160 Ave neighs/atom = 107.29 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.887040622676, Press = -1.19528963911854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13114.947 -13114.947 -13277.785 -13277.785 315.02158 315.02158 66486.434 66486.434 867.25856 867.25856 46000 -13123.802 -13123.802 -13283.911 -13283.911 309.74098 309.74098 66567.082 66567.082 -583.74816 -583.74816 Loop time of 24.7151 on 1 procs for 1000 steps with 4000 atoms Performance: 3.496 ns/day, 6.865 hours/ns, 40.461 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.091 | 24.091 | 24.091 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036918 | 0.036918 | 0.036918 | 0.0 | 0.15 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.51724 | 0.51724 | 0.51724 | 0.0 | 2.09 Other | | 0.06974 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427544 ave 427544 max 427544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427544 Ave neighs/atom = 106.886 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.857183015481, Press = -0.666638787340872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13123.802 -13123.802 -13283.911 -13283.911 309.74098 309.74098 66567.082 66567.082 -583.74816 -583.74816 47000 -13113.473 -13113.473 -13277.991 -13277.991 318.26954 318.26954 66623.218 66623.218 -948.70136 -948.70136 Loop time of 24.2911 on 1 procs for 1000 steps with 4000 atoms Performance: 3.557 ns/day, 6.748 hours/ns, 41.167 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.768 | 23.768 | 23.768 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057205 | 0.057205 | 0.057205 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42731 | 0.42731 | 0.42731 | 0.0 | 1.76 Other | | 0.03885 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425546 ave 425546 max 425546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425546 Ave neighs/atom = 106.386 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.836080753529, Press = 0.29639844965668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13113.473 -13113.473 -13277.991 -13277.991 318.26954 318.26954 66623.218 66623.218 -948.70136 -948.70136 48000 -13116.966 -13116.966 -13280.258 -13280.258 315.89812 315.89812 66497.243 66497.243 484.74382 484.74382 Loop time of 24.9715 on 1 procs for 1000 steps with 4000 atoms Performance: 3.460 ns/day, 6.937 hours/ns, 40.046 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.386 | 24.386 | 24.386 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097428 | 0.097428 | 0.097428 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4484 | 0.4484 | 0.4484 | 0.0 | 1.80 Other | | 0.03922 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425030 ave 425030 max 425030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425030 Ave neighs/atom = 106.257 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.840956169325, Press = 0.494287030959494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13116.966 -13116.966 -13280.258 -13280.258 315.89812 315.89812 66497.243 66497.243 484.74382 484.74382 49000 -13119.178 -13119.178 -13281.717 -13281.717 314.44392 314.44392 66488.233 66488.233 496.19368 496.19368 Loop time of 24.1046 on 1 procs for 1000 steps with 4000 atoms Performance: 3.584 ns/day, 6.696 hours/ns, 41.486 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.691 | 23.691 | 23.691 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077347 | 0.077347 | 0.077347 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29753 | 0.29753 | 0.29753 | 0.0 | 1.23 Other | | 0.03891 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427450 ave 427450 max 427450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427450 Ave neighs/atom = 106.862 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.840139458236, Press = -0.411363240170374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13119.178 -13119.178 -13281.717 -13281.717 314.44392 314.44392 66488.233 66488.233 496.19368 496.19368 50000 -13109.906 -13109.906 -13273.178 -13273.178 315.86062 315.86062 66567.45 66567.45 138.27309 138.27309 Loop time of 23.269 on 1 procs for 1000 steps with 4000 atoms Performance: 3.713 ns/day, 6.464 hours/ns, 42.976 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.76 | 22.76 | 22.76 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057308 | 0.057308 | 0.057308 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43296 | 0.43296 | 0.43296 | 0.0 | 1.86 Other | | 0.01914 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427442 ave 427442 max 427442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427442 Ave neighs/atom = 106.861 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.870357187613, Press = -0.399834642440531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13109.906 -13109.906 -13273.178 -13273.178 315.86062 315.86062 66567.45 66567.45 138.27309 138.27309 51000 -13116.857 -13116.857 -13278.716 -13278.716 313.12807 313.12807 66530.657 66530.657 125.38088 125.38088 Loop time of 26.136 on 1 procs for 1000 steps with 4000 atoms Performance: 3.306 ns/day, 7.260 hours/ns, 38.261 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.524 | 25.524 | 25.524 | 0.0 | 97.66 Neigh | 0.0556 | 0.0556 | 0.0556 | 0.0 | 0.21 Comm | 0.078197 | 0.078197 | 0.078197 | 0.0 | 0.30 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.4388 | 0.4388 | 0.4388 | 0.0 | 1.68 Other | | 0.03897 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426198 ave 426198 max 426198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426198 Ave neighs/atom = 106.549 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.903651149303, Press = -0.150179691851565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13116.857 -13116.857 -13278.716 -13278.716 313.12807 313.12807 66530.657 66530.657 125.38088 125.38088 52000 -13119.545 -13119.545 -13279.187 -13279.187 308.83764 308.83764 66560.051 66560.051 -194.50676 -194.50676 Loop time of 23.3051 on 1 procs for 1000 steps with 4000 atoms Performance: 3.707 ns/day, 6.474 hours/ns, 42.909 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.83 | 22.83 | 22.83 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097566 | 0.097566 | 0.097566 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33842 | 0.33842 | 0.33842 | 0.0 | 1.45 Other | | 0.0392 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426396 ave 426396 max 426396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426396 Ave neighs/atom = 106.599 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.941690087333, Press = -0.500428160861232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13119.545 -13119.545 -13279.187 -13279.187 308.83764 308.83764 66560.051 66560.051 -194.50676 -194.50676 53000 -13114.027 -13114.027 -13278.025 -13278.025 317.26614 317.26614 66664.04 66664.04 -1400.3849 -1400.3849 Loop time of 22.562 on 1 procs for 1000 steps with 4000 atoms Performance: 3.829 ns/day, 6.267 hours/ns, 44.322 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.167 | 22.167 | 22.167 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057469 | 0.057469 | 0.057469 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31808 | 0.31808 | 0.31808 | 0.0 | 1.41 Other | | 0.01917 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426104 ave 426104 max 426104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426104 Ave neighs/atom = 106.526 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.945308081652, Press = -0.536875507417169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13114.027 -13114.027 -13278.025 -13278.025 317.26614 317.26614 66664.04 66664.04 -1400.3849 -1400.3849 54000 -13121.235 -13121.235 -13281.312 -13281.312 309.68056 309.68056 66579.309 66579.309 -656.56866 -656.56866 Loop time of 22.8103 on 1 procs for 1000 steps with 4000 atoms Performance: 3.788 ns/day, 6.336 hours/ns, 43.840 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.307 | 22.307 | 22.307 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082275 | 0.082275 | 0.082275 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40165 | 0.40165 | 0.40165 | 0.0 | 1.76 Other | | 0.019 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424006 ave 424006 max 424006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424006 Ave neighs/atom = 106.001 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.940076023098, Press = 0.454058760880906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13121.235 -13121.235 -13281.312 -13281.312 309.68056 309.68056 66579.309 66579.309 -656.56866 -656.56866 55000 -13113.535 -13113.535 -13278.285 -13278.285 318.71938 318.71938 66468.749 66468.749 1010.2862 1010.2862 Loop time of 28.6735 on 1 procs for 1000 steps with 4000 atoms Performance: 3.013 ns/day, 7.965 hours/ns, 34.875 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.163 | 28.163 | 28.163 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10879 | 0.10879 | 0.10879 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36242 | 0.36242 | 0.36242 | 0.0 | 1.26 Other | | 0.03953 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425518 ave 425518 max 425518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425518 Ave neighs/atom = 106.379 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.917842689743, Press = 0.0705316835467559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13113.535 -13113.535 -13278.285 -13278.285 318.71938 318.71938 66468.749 66468.749 1010.2862 1010.2862 56000 -13119.706 -13119.706 -13277.922 -13277.922 306.07909 306.07909 66490.89 66490.89 629.58676 629.58676 Loop time of 29.9236 on 1 procs for 1000 steps with 4000 atoms Performance: 2.887 ns/day, 8.312 hours/ns, 33.418 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.23 | 29.23 | 29.23 | 0.0 | 97.68 Neigh | 0.055676 | 0.055676 | 0.055676 | 0.0 | 0.19 Comm | 0.11865 | 0.11865 | 0.11865 | 0.0 | 0.40 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.41969 | 0.41969 | 0.41969 | 0.0 | 1.40 Other | | 0.09933 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424498 ave 424498 max 424498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424498 Ave neighs/atom = 106.124 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.885005458998, Press = -0.741958265857955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13119.706 -13119.706 -13277.922 -13277.922 306.07909 306.07909 66490.89 66490.89 629.58676 629.58676 57000 -13116.166 -13116.166 -13279.856 -13279.856 316.66941 316.66941 66555.056 66555.056 -235.07477 -235.07477 Loop time of 28.2961 on 1 procs for 1000 steps with 4000 atoms Performance: 3.053 ns/day, 7.860 hours/ns, 35.341 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.722 | 27.722 | 27.722 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15735 | 0.15735 | 0.15735 | 0.0 | 0.56 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3576 | 0.3576 | 0.3576 | 0.0 | 1.26 Other | | 0.05921 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427390 ave 427390 max 427390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427390 Ave neighs/atom = 106.847 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.87283574255, Press = -0.232517118501511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13116.166 -13116.166 -13279.856 -13279.856 316.66941 316.66941 66555.056 66555.056 -235.07477 -235.07477 58000 -13119.744 -13119.744 -13281.558 -13281.558 313.03993 313.03993 66538.428 66538.428 -93.984234 -93.984234 Loop time of 28.3541 on 1 procs for 1000 steps with 4000 atoms Performance: 3.047 ns/day, 7.876 hours/ns, 35.268 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.557 | 27.557 | 27.557 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15797 | 0.15797 | 0.15797 | 0.0 | 0.56 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.55965 | 0.55965 | 0.55965 | 0.0 | 1.97 Other | | 0.07933 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426202 ave 426202 max 426202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426202 Ave neighs/atom = 106.55 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.882943332733, Press = -0.159537793564637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13119.744 -13119.744 -13281.558 -13281.558 313.03993 313.03993 66538.428 66538.428 -93.984234 -93.984234 59000 -13115.287 -13115.287 -13277.359 -13277.359 313.54071 313.54071 66540.36 66540.36 125.07842 125.07842 Loop time of 28.6091 on 1 procs for 1000 steps with 4000 atoms Performance: 3.020 ns/day, 7.947 hours/ns, 34.954 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.932 | 27.932 | 27.932 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19825 | 0.19825 | 0.19825 | 0.0 | 0.69 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45989 | 0.45989 | 0.45989 | 0.0 | 1.61 Other | | 0.01924 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426000 ave 426000 max 426000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426000 Ave neighs/atom = 106.5 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.909609094456, Press = -0.382346286678874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13115.287 -13115.287 -13277.359 -13277.359 313.54071 313.54071 66540.36 66540.36 125.07842 125.07842 60000 -13114.617 -13114.617 -13276.977 -13276.977 314.09565 314.09565 66497.643 66497.643 729.6046 729.6046 Loop time of 28.323 on 1 procs for 1000 steps with 4000 atoms Performance: 3.051 ns/day, 7.868 hours/ns, 35.307 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.366 | 27.366 | 27.366 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097816 | 0.097816 | 0.097816 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.72945 | 0.72945 | 0.72945 | 0.0 | 2.58 Other | | 0.1296 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426526 ave 426526 max 426526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426526 Ave neighs/atom = 106.632 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.929659496565, Press = 0.00874743370397286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13114.617 -13114.617 -13276.977 -13276.977 314.09565 314.09565 66497.643 66497.643 729.6046 729.6046 61000 -13118.497 -13118.497 -13279.916 -13279.916 312.27493 312.27493 66478.417 66478.417 756.78778 756.78778 Loop time of 28.4452 on 1 procs for 1000 steps with 4000 atoms Performance: 3.037 ns/day, 7.901 hours/ns, 35.155 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.589 | 27.589 | 27.589 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097614 | 0.097614 | 0.097614 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.67899 | 0.67899 | 0.67899 | 0.0 | 2.39 Other | | 0.07943 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427146 ave 427146 max 427146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427146 Ave neighs/atom = 106.787 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.943729971653, Press = -0.661724577347706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13118.497 -13118.497 -13279.916 -13279.916 312.27493 312.27493 66478.417 66478.417 756.78778 756.78778 62000 -13118.234 -13118.234 -13280.91 -13280.91 314.70818 314.70818 66614.159 66614.159 -870.46456 -870.46456 Loop time of 28.5353 on 1 procs for 1000 steps with 4000 atoms Performance: 3.028 ns/day, 7.926 hours/ns, 35.044 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.719 | 27.719 | 27.719 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11762 | 0.11762 | 0.11762 | 0.0 | 0.41 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.61957 | 0.61957 | 0.61957 | 0.0 | 2.17 Other | | 0.07948 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427846 ave 427846 max 427846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427846 Ave neighs/atom = 106.962 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.944300586474, Press = -0.883729583645944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13118.234 -13118.234 -13280.91 -13280.91 314.70818 314.70818 66614.159 66614.159 -870.46456 -870.46456 63000 -13116.64 -13116.64 -13276.859 -13276.859 309.95586 309.95586 66615.178 66615.178 -858.28589 -858.28589 Loop time of 28.4112 on 1 procs for 1000 steps with 4000 atoms Performance: 3.041 ns/day, 7.892 hours/ns, 35.197 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.895 | 27.895 | 27.895 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077649 | 0.077649 | 0.077649 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37938 | 0.37938 | 0.37938 | 0.0 | 1.34 Other | | 0.05948 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424950 ave 424950 max 424950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424950 Ave neighs/atom = 106.237 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.926943434309, Press = 0.156874165263637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13116.64 -13116.64 -13276.859 -13276.859 309.95586 309.95586 66615.178 66615.178 -858.28589 -858.28589 64000 -13109.163 -13109.163 -13279.101 -13279.101 328.75679 328.75679 66562.597 66562.597 -146.35066 -146.35066 Loop time of 28.1936 on 1 procs for 1000 steps with 4000 atoms Performance: 3.065 ns/day, 7.832 hours/ns, 35.469 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.74 | 27.74 | 27.74 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037114 | 0.037114 | 0.037114 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39696 | 0.39696 | 0.39696 | 0.0 | 1.41 Other | | 0.01898 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425020 ave 425020 max 425020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425020 Ave neighs/atom = 106.255 Neighbor list builds = 0 Dangerous builds = 0 if "${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" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 66545.7551030711 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0