# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.140962809324265*${_u_distance} variable latticeconst_converted equal 3.140962809324265*1 lattice bcc ${latticeconst_converted} lattice bcc 3.14096280932426 Lattice spacing in x,y,z = 3.14096 3.14096 3.14096 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.4096 31.4096 31.4096) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.0103259 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Mo__MO_666830945336_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Mo mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 30987.6314776899 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 30987.6314776899/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 30987.6314776899/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 30987.6314776899/(1*1*${_u_distance}) variable V0_metal equal 30987.6314776899/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 30987.6314776899*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 30987.6314776899 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.658 | 6.658 | 6.658 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13437.025 -13437.025 -13507.605 -13507.605 273.15 273.15 30987.631 30987.631 2432.8518 2432.8518 1000 -13367.306 -13367.306 -13436.724 -13436.724 268.65646 268.65646 31149.417 31149.417 -1769.7152 -1769.7152 Loop time of 34.8782 on 1 procs for 1000 steps with 2000 atoms Performance: 2.477 ns/day, 9.688 hours/ns, 28.671 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 | 34.549 | 34.549 | 34.549 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090339 | 0.090339 | 0.090339 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22449 | 0.22449 | 0.22449 | 0.0 | 0.64 Other | | 0.01404 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 820000 ave 820000 max 820000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 820000 Ave neighs/atom = 410 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13367.306 -13367.306 -13436.724 -13436.724 268.65646 268.65646 31149.417 31149.417 -1769.7152 -1769.7152 2000 -13371.054 -13371.054 -13443.569 -13443.569 280.63867 280.63867 31123.018 31123.018 1470.8701 1470.8701 Loop time of 34.1478 on 1 procs for 1000 steps with 2000 atoms Performance: 2.530 ns/day, 9.486 hours/ns, 29.284 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.729 | 33.729 | 33.729 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18043 | 0.18043 | 0.18043 | 0.0 | 0.53 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.18434 | 0.18434 | 0.18434 | 0.0 | 0.54 Other | | 0.05387 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816474 ave 816474 max 816474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816474 Ave neighs/atom = 408.237 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13371.054 -13371.054 -13443.569 -13443.569 280.63867 280.63867 31123.018 31123.018 1470.8701 1470.8701 3000 -13386.098 -13386.098 -13462.097 -13462.097 294.12381 294.12381 31196.484 31196.484 -1524.4909 -1524.4909 Loop time of 41.0775 on 1 procs for 1000 steps with 2000 atoms Performance: 2.103 ns/day, 11.410 hours/ns, 24.344 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.553 | 40.553 | 40.553 | 0.0 | 98.72 Neigh | 0.040648 | 0.040648 | 0.040648 | 0.0 | 0.10 Comm | 0.11009 | 0.11009 | 0.11009 | 0.0 | 0.27 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.2795 | 0.2795 | 0.2795 | 0.0 | 0.68 Other | | 0.09387 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8574 ave 8574 max 8574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814826 ave 814826 max 814826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814826 Ave neighs/atom = 407.413 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13386.098 -13386.098 -13462.097 -13462.097 294.12381 294.12381 31196.484 31196.484 -1524.4909 -1524.4909 4000 -13401.535 -13401.535 -13469.066 -13469.066 261.3502 261.3502 31165.675 31165.675 301.72916 301.72916 Loop time of 40.3481 on 1 procs for 1000 steps with 2000 atoms Performance: 2.141 ns/day, 11.208 hours/ns, 24.784 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.001 | 40.001 | 40.001 | 0.0 | 99.14 Neigh | 0.040288 | 0.040288 | 0.040288 | 0.0 | 0.10 Comm | 0.089669 | 0.089669 | 0.089669 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.18288 | 0.18288 | 0.18288 | 0.0 | 0.45 Other | | 0.03375 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8453 ave 8453 max 8453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 817456 ave 817456 max 817456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817456 Ave neighs/atom = 408.728 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13401.535 -13401.535 -13469.066 -13469.066 261.3502 261.3502 31165.675 31165.675 301.72916 301.72916 5000 -13392.23 -13392.23 -13461.864 -13461.864 269.49449 269.49449 31182.975 31182.975 61.781709 61.781709 Loop time of 45.6126 on 1 procs for 1000 steps with 2000 atoms Performance: 1.894 ns/day, 12.670 hours/ns, 21.924 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.087 | 45.087 | 45.087 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16945 | 0.16945 | 0.16945 | 0.0 | 0.37 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.30227 | 0.30227 | 0.30227 | 0.0 | 0.66 Other | | 0.05366 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815328 ave 815328 max 815328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815328 Ave neighs/atom = 407.664 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 270.934447381078, Press = 140.964648001519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13392.23 -13392.23 -13461.864 -13461.864 269.49449 269.49449 31182.975 31182.975 61.781709 61.781709 6000 -13396.623 -13396.623 -13465.763 -13465.763 267.57544 267.57544 31187.775 31187.775 -1067.2748 -1067.2748 Loop time of 46.4293 on 1 procs for 1000 steps with 2000 atoms Performance: 1.861 ns/day, 12.897 hours/ns, 21.538 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.921 | 45.921 | 45.921 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12919 | 0.12919 | 0.12919 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32543 | 0.32543 | 0.32543 | 0.0 | 0.70 Other | | 0.05368 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8453 ave 8453 max 8453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816338 ave 816338 max 816338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816338 Ave neighs/atom = 408.169 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.230930690356, Press = -105.369857123582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13396.623 -13396.623 -13465.763 -13465.763 267.57544 267.57544 31187.775 31187.775 -1067.2748 -1067.2748 7000 -13394.754 -13394.754 -13466.724 -13466.724 278.53135 278.53135 31167.375 31167.375 1071.5978 1071.5978 Loop time of 47.3055 on 1 procs for 1000 steps with 2000 atoms Performance: 1.826 ns/day, 13.140 hours/ns, 21.139 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.795 | 46.795 | 46.795 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25161 | 0.25161 | 0.25161 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20501 | 0.20501 | 0.20501 | 0.0 | 0.43 Other | | 0.05368 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815386 ave 815386 max 815386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815386 Ave neighs/atom = 407.693 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.667887085892, Press = 5.72619466503554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13394.754 -13394.754 -13466.724 -13466.724 278.53135 278.53135 31167.375 31167.375 1071.5978 1071.5978 8000 -13394.743 -13394.743 -13463.873 -13463.873 267.54201 267.54201 31176.991 31176.991 -41.927384 -41.927384 Loop time of 43.1536 on 1 procs for 1000 steps with 2000 atoms Performance: 2.002 ns/day, 11.987 hours/ns, 23.173 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.698 | 42.698 | 42.698 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12995 | 0.12995 | 0.12995 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23163 | 0.23163 | 0.23163 | 0.0 | 0.54 Other | | 0.09406 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816564 ave 816564 max 816564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816564 Ave neighs/atom = 408.282 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.956537064734, Press = -20.5073039169751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13394.743 -13394.743 -13463.873 -13463.873 267.54201 267.54201 31176.991 31176.991 -41.927384 -41.927384 9000 -13395.835 -13395.835 -13466.85 -13466.85 274.8374 274.8374 31181.476 31181.476 -245.71781 -245.71781 Loop time of 42.1106 on 1 procs for 1000 steps with 2000 atoms Performance: 2.052 ns/day, 11.697 hours/ns, 23.747 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.723 | 41.723 | 41.723 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16957 | 0.16957 | 0.16957 | 0.0 | 0.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20477 | 0.20477 | 0.20477 | 0.0 | 0.49 Other | | 0.01369 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815588 ave 815588 max 815588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815588 Ave neighs/atom = 407.794 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.589049925569, Press = -4.51051729299763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13395.835 -13395.835 -13466.85 -13466.85 274.8374 274.8374 31181.476 31181.476 -245.71781 -245.71781 10000 -13393.117 -13393.117 -13464.406 -13464.406 275.89641 275.89641 31191.442 31191.442 -1205.1526 -1205.1526 Loop time of 39.5083 on 1 procs for 1000 steps with 2000 atoms Performance: 2.187 ns/day, 10.975 hours/ns, 25.311 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.221 | 39.221 | 39.221 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098791 | 0.098791 | 0.098791 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14513 | 0.14513 | 0.14513 | 0.0 | 0.37 Other | | 0.04376 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8470 ave 8470 max 8470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816246 ave 816246 max 816246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816246 Ave neighs/atom = 408.123 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.684066640259, Press = -13.7455708551822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13393.117 -13393.117 -13464.406 -13464.406 275.89641 275.89641 31191.442 31191.442 -1205.1526 -1205.1526 11000 -13395.067 -13395.067 -13465.661 -13465.661 273.20564 273.20564 31158.201 31158.201 1947.8734 1947.8734 Loop time of 37.6868 on 1 procs for 1000 steps with 2000 atoms Performance: 2.293 ns/day, 10.469 hours/ns, 26.535 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.309 | 37.309 | 37.309 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13862 | 0.13862 | 0.13862 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22541 | 0.22541 | 0.22541 | 0.0 | 0.60 Other | | 0.01352 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8474 ave 8474 max 8474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815670 ave 815670 max 815670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815670 Ave neighs/atom = 407.835 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.157635409146, Press = -0.446185051877617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13395.067 -13395.067 -13465.661 -13465.661 273.20564 273.20564 31158.201 31158.201 1947.8734 1947.8734 12000 -13393.833 -13393.833 -13463.293 -13463.293 268.81979 268.81979 31219.757 31219.757 -3660.166 -3660.166 Loop time of 34.1184 on 1 procs for 1000 steps with 2000 atoms Performance: 2.532 ns/day, 9.477 hours/ns, 29.310 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.851 | 33.851 | 33.851 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10853 | 0.10853 | 0.10853 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14514 | 0.14514 | 0.14514 | 0.0 | 0.43 Other | | 0.01343 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816732 ave 816732 max 816732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816732 Ave neighs/atom = 408.366 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.090511409054, Press = -14.8973068441155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13393.833 -13393.833 -13463.293 -13463.293 268.81979 268.81979 31219.757 31219.757 -3660.166 -3660.166 13000 -13394.66 -13394.66 -13463.885 -13463.885 267.90585 267.90585 31151.378 31151.378 2804.8305 2804.8305 Loop time of 36.541 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.150 hours/ns, 27.367 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.153 | 36.153 | 36.153 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10871 | 0.10871 | 0.10871 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24521 | 0.24521 | 0.24521 | 0.0 | 0.67 Other | | 0.03356 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8475 ave 8475 max 8475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814478 ave 814478 max 814478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814478 Ave neighs/atom = 407.239 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.108998306617, Press = 0.173908389158962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13394.66 -13394.66 -13463.885 -13463.885 267.90585 267.90585 31151.378 31151.378 2804.8305 2804.8305 14000 -13395.703 -13395.703 -13463.696 -13463.696 263.14277 263.14277 31201.088 31201.088 -1816.8192 -1816.8192 Loop time of 38.3952 on 1 procs for 1000 steps with 2000 atoms Performance: 2.250 ns/day, 10.665 hours/ns, 26.045 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.891 | 37.891 | 37.891 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20138 | 0.20138 | 0.20138 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26919 | 0.26919 | 0.26919 | 0.0 | 0.70 Other | | 0.03391 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8486 ave 8486 max 8486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816682 ave 816682 max 816682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816682 Ave neighs/atom = 408.341 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.878432821576, Press = -8.41274452845706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13395.703 -13395.703 -13463.696 -13463.696 263.14277 263.14277 31201.088 31201.088 -1816.8192 -1816.8192 15000 -13395.629 -13395.629 -13464.834 -13464.834 267.83122 267.83122 31155.009 31155.009 2186.4907 2186.4907 Loop time of 37.5565 on 1 procs for 1000 steps with 2000 atoms Performance: 2.301 ns/day, 10.432 hours/ns, 26.627 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.289 | 37.289 | 37.289 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068644 | 0.068644 | 0.068644 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16546 | 0.16546 | 0.16546 | 0.0 | 0.44 Other | | 0.03363 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8486 ave 8486 max 8486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815356 ave 815356 max 815356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815356 Ave neighs/atom = 407.678 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.722800288285, Press = -3.29700495592128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13395.629 -13395.629 -13464.834 -13464.834 267.83122 267.83122 31155.009 31155.009 2186.4907 2186.4907 16000 -13396.61 -13396.61 -13466.269 -13466.269 269.5851 269.5851 31194.991 31194.991 -1369.8978 -1369.8978 Loop time of 37.5423 on 1 procs for 1000 steps with 2000 atoms Performance: 2.301 ns/day, 10.428 hours/ns, 26.637 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.143 | 37.143 | 37.143 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1287 | 0.1287 | 0.1287 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23685 | 0.23685 | 0.23685 | 0.0 | 0.63 Other | | 0.03364 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8468 ave 8468 max 8468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816634 ave 816634 max 816634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816634 Ave neighs/atom = 408.317 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.791721404486, Press = -2.52535061538673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13396.61 -13396.61 -13466.269 -13466.269 269.5851 269.5851 31194.991 31194.991 -1369.8978 -1369.8978 17000 -13396.922 -13396.922 -13468.397 -13468.397 276.61369 276.61369 31150.423 31150.423 2170.8791 2170.8791 Loop time of 35.4825 on 1 procs for 1000 steps with 2000 atoms Performance: 2.435 ns/day, 9.856 hours/ns, 28.183 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.211 | 35.211 | 35.211 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068582 | 0.068582 | 0.068582 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18898 | 0.18898 | 0.18898 | 0.0 | 0.53 Other | | 0.01373 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8451 ave 8451 max 8451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815732 ave 815732 max 815732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815732 Ave neighs/atom = 407.866 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.666348289472, Press = -6.32447508832025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13396.922 -13396.922 -13468.397 -13468.397 276.61369 276.61369 31150.423 31150.423 2170.8791 2170.8791 18000 -13394.637 -13394.637 -13466.013 -13466.013 276.23301 276.23301 31204.894 31204.894 -2317.522 -2317.522 Loop time of 38.2505 on 1 procs for 1000 steps with 2000 atoms Performance: 2.259 ns/day, 10.625 hours/ns, 26.143 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.945 | 37.945 | 37.945 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12718 | 0.12718 | 0.12718 | 0.0 | 0.33 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14455 | 0.14455 | 0.14455 | 0.0 | 0.38 Other | | 0.03353 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815776 ave 815776 max 815776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815776 Ave neighs/atom = 407.888 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.651479223709, Press = 1.23488740731608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13394.637 -13394.637 -13466.013 -13466.013 276.23301 276.23301 31204.894 31204.894 -2317.522 -2317.522 19000 -13397.168 -13397.168 -13466.174 -13466.174 267.05916 267.05916 31166.899 31166.899 873.99055 873.99055 Loop time of 35.4674 on 1 procs for 1000 steps with 2000 atoms Performance: 2.436 ns/day, 9.852 hours/ns, 28.195 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.028 | 35.028 | 35.028 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18847 | 0.18847 | 0.18847 | 0.0 | 0.53 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23717 | 0.23717 | 0.23717 | 0.0 | 0.67 Other | | 0.01346 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8469 ave 8469 max 8469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815696 ave 815696 max 815696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815696 Ave neighs/atom = 407.848 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.470952627857, Press = -6.41013637458876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13397.168 -13397.168 -13466.174 -13466.174 267.05916 267.05916 31166.899 31166.899 873.99055 873.99055 20000 -13396.925 -13396.925 -13465.197 -13465.197 264.22105 264.22105 31171.159 31171.159 704.88152 704.88152 Loop time of 35.1007 on 1 procs for 1000 steps with 2000 atoms Performance: 2.461 ns/day, 9.750 hours/ns, 28.489 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.844 | 34.844 | 34.844 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088412 | 0.088412 | 0.088412 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13504 | 0.13504 | 0.13504 | 0.0 | 0.38 Other | | 0.03357 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8489 ave 8489 max 8489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815782 ave 815782 max 815782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815782 Ave neighs/atom = 407.891 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.498003202498, Press = -1.00906399360102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13396.925 -13396.925 -13465.197 -13465.197 264.22105 264.22105 31171.159 31171.159 704.88152 704.88152 21000 -13395.876 -13395.876 -13467.154 -13467.154 275.85492 275.85492 31191.223 31191.223 -1281.0041 -1281.0041 Loop time of 34.8011 on 1 procs for 1000 steps with 2000 atoms Performance: 2.483 ns/day, 9.667 hours/ns, 28.735 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.503 | 34.503 | 34.503 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078755 | 0.078755 | 0.078755 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18552 | 0.18552 | 0.18552 | 0.0 | 0.53 Other | | 0.0337 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816312 ave 816312 max 816312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816312 Ave neighs/atom = 408.156 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.558466531752, Press = -3.80982292716542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13395.876 -13395.876 -13467.154 -13467.154 275.85492 275.85492 31191.223 31191.223 -1281.0041 -1281.0041 22000 -13396.341 -13396.341 -13465.619 -13465.619 268.11363 268.11363 31175.272 31175.272 189.23033 189.23033 Loop time of 32.3399 on 1 procs for 1000 steps with 2000 atoms Performance: 2.672 ns/day, 8.983 hours/ns, 30.922 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.052 | 32.052 | 32.052 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089202 | 0.089202 | 0.089202 | 0.0 | 0.28 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.185 | 0.185 | 0.185 | 0.0 | 0.57 Other | | 0.01351 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8488 ave 8488 max 8488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815450 ave 815450 max 815450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815450 Ave neighs/atom = 407.725 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.533627575771, Press = -2.00663261650903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13396.341 -13396.341 -13465.619 -13465.619 268.11363 268.11363 31175.272 31175.272 189.23033 189.23033 23000 -13394.735 -13394.735 -13466.311 -13466.311 277.00914 277.00914 31181.23 31181.23 -231.93801 -231.93801 Loop time of 29.3557 on 1 procs for 1000 steps with 2000 atoms Performance: 2.943 ns/day, 8.154 hours/ns, 34.065 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.01 | 29.01 | 29.01 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14837 | 0.14837 | 0.14837 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16449 | 0.16449 | 0.16449 | 0.0 | 0.56 Other | | 0.03331 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8486 ave 8486 max 8486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815892 ave 815892 max 815892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815892 Ave neighs/atom = 407.946 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.447092046189, Press = -4.03370705221086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13394.735 -13394.735 -13466.311 -13466.311 277.00914 277.00914 31181.23 31181.23 -231.93801 -231.93801 24000 -13393.877 -13393.877 -13464.567 -13464.567 273.58064 273.58064 31162.925 31162.925 1524.1906 1524.1906 Loop time of 31.641 on 1 procs for 1000 steps with 2000 atoms Performance: 2.731 ns/day, 8.789 hours/ns, 31.605 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.368 | 31.368 | 31.368 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083485 | 0.083485 | 0.083485 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17555 | 0.17555 | 0.17555 | 0.0 | 0.55 Other | | 0.0135 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815940 ave 815940 max 815940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815940 Ave neighs/atom = 407.97 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.420546106384, Press = 0.542929234548931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13393.877 -13393.877 -13464.567 -13464.567 273.58064 273.58064 31162.925 31162.925 1524.1906 1524.1906 25000 -13397.173 -13397.173 -13467.087 -13467.087 270.57413 270.57413 31198.915 31198.915 -1904.3927 -1904.3927 Loop time of 29.1167 on 1 procs for 1000 steps with 2000 atoms Performance: 2.967 ns/day, 8.088 hours/ns, 34.345 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.809 | 28.809 | 28.809 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10837 | 0.10837 | 0.10837 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16547 | 0.16547 | 0.16547 | 0.0 | 0.57 Other | | 0.03355 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8504 ave 8504 max 8504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815804 ave 815804 max 815804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815804 Ave neighs/atom = 407.902 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.337931653435, Press = -4.52999411807316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13397.173 -13397.173 -13467.087 -13467.087 270.57413 270.57413 31198.915 31198.915 -1904.3927 -1904.3927 26000 -13396.196 -13396.196 -13465.783 -13465.783 269.30773 269.30773 31158.575 31158.575 1808.0983 1808.0983 Loop time of 30.4552 on 1 procs for 1000 steps with 2000 atoms Performance: 2.837 ns/day, 8.460 hours/ns, 32.835 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.229 | 30.229 | 30.229 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10833 | 0.10833 | 0.10833 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10448 | 0.10448 | 0.10448 | 0.0 | 0.34 Other | | 0.01358 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8467 ave 8467 max 8467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815534 ave 815534 max 815534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815534 Ave neighs/atom = 407.767 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.310389210193, Press = -0.645989461123387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13396.196 -13396.196 -13465.783 -13465.783 269.30773 269.30773 31158.575 31158.575 1808.0983 1808.0983 27000 -13393.499 -13393.499 -13465.818 -13465.818 279.88025 279.88025 31189.043 31189.043 -924.57051 -924.57051 Loop time of 28.0503 on 1 procs for 1000 steps with 2000 atoms Performance: 3.080 ns/day, 7.792 hours/ns, 35.650 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.804 | 27.804 | 27.804 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088232 | 0.088232 | 0.088232 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14481 | 0.14481 | 0.14481 | 0.0 | 0.52 Other | | 0.01343 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8499 ave 8499 max 8499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816440 ave 816440 max 816440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816440 Ave neighs/atom = 408.22 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.225268914695, Press = -2.90103627502858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13393.499 -13393.499 -13465.818 -13465.818 279.88025 279.88025 31189.043 31189.043 -924.57051 -924.57051 28000 -13392.848 -13392.848 -13464.175 -13464.175 276.04187 276.04187 31172.188 31172.188 998.64382 998.64382 Loop time of 30.1004 on 1 procs for 1000 steps with 2000 atoms Performance: 2.870 ns/day, 8.361 hours/ns, 33.222 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.853 | 29.853 | 29.853 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088454 | 0.088454 | 0.088454 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12474 | 0.12474 | 0.12474 | 0.0 | 0.41 Other | | 0.03369 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8492 ave 8492 max 8492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815368 ave 815368 max 815368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815368 Ave neighs/atom = 407.684 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.230795837671, Press = -1.25885889203595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13392.848 -13392.848 -13464.175 -13464.175 276.04187 276.04187 31172.188 31172.188 998.64382 998.64382 29000 -13396.267 -13396.267 -13465.873 -13465.873 269.38159 269.38159 31212.623 31212.623 -3179.566 -3179.566 Loop time of 27.7588 on 1 procs for 1000 steps with 2000 atoms Performance: 3.113 ns/day, 7.711 hours/ns, 36.025 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.426 | 27.426 | 27.426 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068072 | 0.068072 | 0.068072 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2508 | 0.2508 | 0.2508 | 0.0 | 0.90 Other | | 0.01359 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8475 ave 8475 max 8475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815914 ave 815914 max 815914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815914 Ave neighs/atom = 407.957 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.302098001747, Press = -2.74312014808402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13396.267 -13396.267 -13465.873 -13465.873 269.38159 269.38159 31212.623 31212.623 -3179.566 -3179.566 30000 -13390.294 -13390.294 -13462.7 -13462.7 280.21739 280.21739 31155.004 31155.004 2829.819 2829.819 Loop time of 25.2557 on 1 procs for 1000 steps with 2000 atoms Performance: 3.421 ns/day, 7.015 hours/ns, 39.595 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.089 | 25.089 | 25.089 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048041 | 0.048041 | 0.048041 | 0.0 | 0.19 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.10511 | 0.10511 | 0.10511 | 0.0 | 0.42 Other | | 0.01355 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814618 ave 814618 max 814618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814618 Ave neighs/atom = 407.309 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.353131718171, Press = -1.35007145452441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13390.294 -13390.294 -13462.7 -13462.7 280.21739 280.21739 31155.004 31155.004 2829.819 2829.819 31000 -13396.686 -13396.686 -13467.099 -13467.099 272.50643 272.50643 31204.326 31204.326 -2433.5045 -2433.5045 Loop time of 31.6172 on 1 procs for 1000 steps with 2000 atoms Performance: 2.733 ns/day, 8.783 hours/ns, 31.628 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.211 | 31.211 | 31.211 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.168 | 0.168 | 0.168 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20483 | 0.20483 | 0.20483 | 0.0 | 0.65 Other | | 0.03331 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8475 ave 8475 max 8475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 817010 ave 817010 max 817010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817010 Ave neighs/atom = 408.505 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.389640162349, Press = -1.95128544451558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13396.686 -13396.686 -13467.099 -13467.099 272.50643 272.50643 31204.326 31204.326 -2433.5045 -2433.5045 32000 -13394.098 -13394.098 -13465.225 -13465.225 275.27104 275.27104 31122.779 31122.779 5319.1544 5319.1544 Loop time of 31.844 on 1 procs for 1000 steps with 2000 atoms Performance: 2.713 ns/day, 8.846 hours/ns, 31.403 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.546 | 31.546 | 31.546 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098838 | 0.098838 | 0.098838 | 0.0 | 0.31 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.18528 | 0.18528 | 0.18528 | 0.0 | 0.58 Other | | 0.01351 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814838 ave 814838 max 814838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814838 Ave neighs/atom = 407.419 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.436000534521, Press = -1.2935685222592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13394.098 -13394.098 -13465.225 -13465.225 275.27104 275.27104 31122.779 31122.779 5319.1544 5319.1544 33000 -13395.553 -13395.553 -13466.144 -13466.144 273.19547 273.19547 31205.377 31205.377 -2334.7899 -2334.7899 Loop time of 31.0828 on 1 procs for 1000 steps with 2000 atoms Performance: 2.780 ns/day, 8.634 hours/ns, 32.172 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.816 | 30.816 | 30.816 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10811 | 0.10811 | 0.10811 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14521 | 0.14521 | 0.14521 | 0.0 | 0.47 Other | | 0.01344 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8494 ave 8494 max 8494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 817468 ave 817468 max 817468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817468 Ave neighs/atom = 408.734 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.50368249168, Press = -1.22862640363198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13395.553 -13395.553 -13466.144 -13466.144 273.19547 273.19547 31205.377 31205.377 -2334.7899 -2334.7899 34000 -13393.77 -13393.77 -13466.645 -13466.645 282.0335 282.0335 31164.766 31164.766 1282.2126 1282.2126 Loop time of 28.8731 on 1 procs for 1000 steps with 2000 atoms Performance: 2.992 ns/day, 8.020 hours/ns, 34.634 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.525 | 28.525 | 28.525 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1079 | 0.1079 | 0.1079 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18662 | 0.18662 | 0.18662 | 0.0 | 0.65 Other | | 0.05347 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8487 ave 8487 max 8487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814904 ave 814904 max 814904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814904 Ave neighs/atom = 407.452 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.500038045662, Press = -1.7436624652748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13393.77 -13393.77 -13466.645 -13466.645 282.0335 282.0335 31164.766 31164.766 1282.2126 1282.2126 35000 -13396.947 -13396.947 -13468.314 -13468.314 276.19534 276.19534 31185.97 31185.97 -977.26863 -977.26863 Loop time of 27.438 on 1 procs for 1000 steps with 2000 atoms Performance: 3.149 ns/day, 7.622 hours/ns, 36.446 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.188 | 27.188 | 27.188 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070132 | 0.070132 | 0.070132 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16587 | 0.16587 | 0.16587 | 0.0 | 0.60 Other | | 0.01346 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816272 ave 816272 max 816272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816272 Ave neighs/atom = 408.136 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.491750119177, Press = -1.37284447327623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13396.947 -13396.947 -13468.314 -13468.314 276.19534 276.19534 31185.97 31185.97 -977.26863 -977.26863 36000 -13396.21 -13396.21 -13467.03 -13467.03 274.08208 274.08208 31178.036 31178.036 -74.048774 -74.048774 Loop time of 27.4232 on 1 procs for 1000 steps with 2000 atoms Performance: 3.151 ns/day, 7.618 hours/ns, 36.465 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.177 | 27.177 | 27.177 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087397 | 0.087397 | 0.087397 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14493 | 0.14493 | 0.14493 | 0.0 | 0.53 Other | | 0.01341 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815672 ave 815672 max 815672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815672 Ave neighs/atom = 407.836 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.475253998563, Press = -1.68533428906661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13396.21 -13396.21 -13467.03 -13467.03 274.08208 274.08208 31178.036 31178.036 -74.048774 -74.048774 37000 -13394.455 -13394.455 -13466.141 -13466.141 277.43511 277.43511 31189.112 31189.112 -1026.0749 -1026.0749 Loop time of 26.7448 on 1 procs for 1000 steps with 2000 atoms Performance: 3.231 ns/day, 7.429 hours/ns, 37.390 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.537 | 26.537 | 26.537 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067676 | 0.067676 | 0.067676 | 0.0 | 0.25 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.12653 | 0.12653 | 0.12653 | 0.0 | 0.47 Other | | 0.01335 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815796 ave 815796 max 815796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815796 Ave neighs/atom = 407.898 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.503998333468, Press = -0.774807259132249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13394.455 -13394.455 -13466.141 -13466.141 277.43511 277.43511 31189.112 31189.112 -1026.0749 -1026.0749 38000 -13396.842 -13396.842 -13467.007 -13467.007 271.54767 271.54767 31178.255 31178.255 -70.602737 -70.602737 Loop time of 29.9419 on 1 procs for 1000 steps with 2000 atoms Performance: 2.886 ns/day, 8.317 hours/ns, 33.398 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.616 | 29.616 | 29.616 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10775 | 0.10775 | 0.10775 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18526 | 0.18526 | 0.18526 | 0.0 | 0.62 Other | | 0.03339 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8472 ave 8472 max 8472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815686 ave 815686 max 815686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815686 Ave neighs/atom = 407.843 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.454796537539, Press = -2.14761564211722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13396.842 -13396.842 -13467.007 -13467.007 271.54767 271.54767 31178.255 31178.255 -70.602737 -70.602737 39000 -13392.822 -13392.822 -13464.377 -13464.377 276.92544 276.92544 31178.284 31178.284 311.41805 311.41805 Loop time of 29.3342 on 1 procs for 1000 steps with 2000 atoms Performance: 2.945 ns/day, 8.148 hours/ns, 34.090 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.966 | 28.966 | 28.966 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088684 | 0.088684 | 0.088684 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24591 | 0.24591 | 0.24591 | 0.0 | 0.84 Other | | 0.03353 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816000 ave 816000 max 816000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816000 Ave neighs/atom = 408 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.456774745236, Press = 0.409048435580418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13392.822 -13392.822 -13464.377 -13464.377 276.92544 276.92544 31178.284 31178.284 311.41805 311.41805 40000 -13396.165 -13396.165 -13466.484 -13466.484 272.14189 272.14189 31178.704 31178.704 -130.70981 -130.70981 Loop time of 28.3271 on 1 procs for 1000 steps with 2000 atoms Performance: 3.050 ns/day, 7.869 hours/ns, 35.302 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.14 | 28.14 | 28.14 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047627 | 0.047627 | 0.047627 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10561 | 0.10561 | 0.10561 | 0.0 | 0.37 Other | | 0.03333 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8491 ave 8491 max 8491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815746 ave 815746 max 815746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815746 Ave neighs/atom = 407.873 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.482079652538, Press = -2.64843608832732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13396.165 -13396.165 -13466.484 -13466.484 272.14189 272.14189 31178.704 31178.704 -130.70981 -130.70981 41000 -13394.247 -13394.247 -13465.367 -13465.367 275.23911 275.23911 31172.492 31172.492 748.80308 748.80308 Loop time of 28.6956 on 1 procs for 1000 steps with 2000 atoms Performance: 3.011 ns/day, 7.971 hours/ns, 34.849 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.49 | 28.49 | 28.49 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047521 | 0.047521 | 0.047521 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12482 | 0.12482 | 0.12482 | 0.0 | 0.43 Other | | 0.03344 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8475 ave 8475 max 8475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815854 ave 815854 max 815854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815854 Ave neighs/atom = 407.927 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.538272804397, Press = 0.0109611810457213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13394.247 -13394.247 -13465.367 -13465.367 275.23911 275.23911 31172.492 31172.492 748.80308 748.80308 42000 -13394.961 -13394.961 -13464.64 -13464.64 269.66261 269.66261 31177.409 31177.409 190.38502 190.38502 Loop time of 30.0262 on 1 procs for 1000 steps with 2000 atoms Performance: 2.877 ns/day, 8.341 hours/ns, 33.304 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.8 | 29.8 | 29.8 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087404 | 0.087404 | 0.087404 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12545 | 0.12545 | 0.12545 | 0.0 | 0.42 Other | | 0.01333 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8454 ave 8454 max 8454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816142 ave 816142 max 816142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816142 Ave neighs/atom = 408.071 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.516966573087, Press = -1.87388047308484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13394.961 -13394.961 -13464.64 -13464.64 269.66261 269.66261 31177.409 31177.409 190.38502 190.38502 43000 -13397.701 -13397.701 -13467.38 -13467.38 269.66351 269.66351 31172.987 31172.987 409.19594 409.19594 Loop time of 28.2553 on 1 procs for 1000 steps with 2000 atoms Performance: 3.058 ns/day, 7.849 hours/ns, 35.392 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.969 | 27.969 | 27.969 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068026 | 0.068026 | 0.068026 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18504 | 0.18504 | 0.18504 | 0.0 | 0.65 Other | | 0.03349 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815642 ave 815642 max 815642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815642 Ave neighs/atom = 407.821 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.515234353431, Press = -0.968788095118986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13397.701 -13397.701 -13467.38 -13467.38 269.66351 269.66351 31172.987 31172.987 409.19594 409.19594 44000 -13394.565 -13394.565 -13466.543 -13466.543 278.55899 278.55899 31172.307 31172.307 528.98188 528.98188 Loop time of 33.7484 on 1 procs for 1000 steps with 2000 atoms Performance: 2.560 ns/day, 9.375 hours/ns, 29.631 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.462 | 33.462 | 33.462 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12849 | 0.12849 | 0.12849 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14392 | 0.14392 | 0.14392 | 0.0 | 0.43 Other | | 0.01345 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816128 ave 816128 max 816128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816128 Ave neighs/atom = 408.064 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.442314947483, Press = -0.744288885003981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13394.565 -13394.565 -13466.543 -13466.543 278.55899 278.55899 31172.307 31172.307 528.98188 528.98188 45000 -13399.268 -13399.268 -13466.605 -13466.605 260.60088 260.60088 31195.599 31195.599 -1771.3423 -1771.3423 Loop time of 34.8908 on 1 procs for 1000 steps with 2000 atoms Performance: 2.476 ns/day, 9.692 hours/ns, 28.661 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.527 | 34.527 | 34.527 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12856 | 0.12856 | 0.12856 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22148 | 0.22148 | 0.22148 | 0.0 | 0.63 Other | | 0.01358 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816176 ave 816176 max 816176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816176 Ave neighs/atom = 408.088 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.410301297946, Press = -0.81742271386746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13399.268 -13399.268 -13466.605 -13466.605 260.60088 260.60088 31195.599 31195.599 -1771.3423 -1771.3423 46000 -13394.423 -13394.423 -13464.737 -13464.737 272.12512 272.12512 31151.852 31151.852 2661.1181 2661.1181 Loop time of 33.303 on 1 procs for 1000 steps with 2000 atoms Performance: 2.594 ns/day, 9.251 hours/ns, 30.027 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.913 | 32.913 | 32.913 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12843 | 0.12843 | 0.12843 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24746 | 0.24746 | 0.24746 | 0.0 | 0.74 Other | | 0.01367 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8464 ave 8464 max 8464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815424 ave 815424 max 815424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815424 Ave neighs/atom = 407.712 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.366703198384, Press = -1.89627796255263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13394.423 -13394.423 -13464.737 -13464.737 272.12512 272.12512 31151.852 31151.852 2661.1181 2661.1181 47000 -13391.945 -13391.945 -13464.87 -13464.87 282.22744 282.22744 31200.725 31200.725 -1771.9624 -1771.9624 Loop time of 34.1882 on 1 procs for 1000 steps with 2000 atoms Performance: 2.527 ns/day, 9.497 hours/ns, 29.250 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.91 | 33.91 | 33.91 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088298 | 0.088298 | 0.088298 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15662 | 0.15662 | 0.15662 | 0.0 | 0.46 Other | | 0.03358 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816416 ave 816416 max 816416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816416 Ave neighs/atom = 408.208 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.3635501252, Press = 0.138597158845872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13391.945 -13391.945 -13464.87 -13464.87 282.22744 282.22744 31200.725 31200.725 -1771.9624 -1771.9624 48000 -13395.667 -13395.667 -13464.455 -13464.455 266.21937 266.21937 31154.588 31154.588 2332.1947 2332.1947 Loop time of 31.6648 on 1 procs for 1000 steps with 2000 atoms Performance: 2.729 ns/day, 8.796 hours/ns, 31.581 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.295 | 31.295 | 31.295 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1685 | 0.1685 | 0.1685 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16806 | 0.16806 | 0.16806 | 0.0 | 0.53 Other | | 0.03363 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8464 ave 8464 max 8464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815368 ave 815368 max 815368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815368 Ave neighs/atom = 407.684 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.431664660416, Press = -1.58705842867692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13395.667 -13395.667 -13464.455 -13464.455 266.21937 266.21937 31154.588 31154.588 2332.1947 2332.1947 49000 -13394.44 -13394.44 -13466.456 -13466.456 278.70829 278.70829 31188.97 31188.97 -933.8339 -933.8339 Loop time of 32.2404 on 1 procs for 1000 steps with 2000 atoms Performance: 2.680 ns/day, 8.956 hours/ns, 31.017 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.95 | 31.95 | 31.95 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088635 | 0.088635 | 0.088635 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18767 | 0.18767 | 0.18767 | 0.0 | 0.58 Other | | 0.01376 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816810 ave 816810 max 816810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816810 Ave neighs/atom = 408.405 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.429193973318, Press = -0.789087019376209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13394.44 -13394.44 -13466.456 -13466.456 278.70829 278.70829 31188.97 31188.97 -933.8339 -933.8339 50000 -13397.903 -13397.903 -13467.262 -13467.262 268.42511 268.42511 31158.633 31158.633 1673.216 1673.216 Loop time of 31.941 on 1 procs for 1000 steps with 2000 atoms Performance: 2.705 ns/day, 8.872 hours/ns, 31.308 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.632 | 31.632 | 31.632 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068411 | 0.068411 | 0.068411 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18694 | 0.18694 | 0.18694 | 0.0 | 0.59 Other | | 0.05363 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8488 ave 8488 max 8488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815338 ave 815338 max 815338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815338 Ave neighs/atom = 407.669 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.380975750415, Press = -1.49098212535381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13397.903 -13397.903 -13467.262 -13467.262 268.42511 268.42511 31158.633 31158.633 1673.216 1673.216 51000 -13394.944 -13394.944 -13466.831 -13466.831 278.20971 278.20971 31185.161 31185.161 -682.26546 -682.26546 Loop time of 32.0261 on 1 procs for 1000 steps with 2000 atoms Performance: 2.698 ns/day, 8.896 hours/ns, 31.225 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.745 | 31.745 | 31.745 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1289 | 0.1289 | 0.1289 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13826 | 0.13826 | 0.13826 | 0.0 | 0.43 Other | | 0.01373 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816608 ave 816608 max 816608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816608 Ave neighs/atom = 408.304 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.347162698883, Press = -0.80766552254119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13394.944 -13394.944 -13466.831 -13466.831 278.20971 278.20971 31185.161 31185.161 -682.26546 -682.26546 52000 -13397.085 -13397.085 -13466.815 -13466.815 269.86415 269.86415 31171.833 31171.833 507.35671 507.35671 Loop time of 32.0362 on 1 procs for 1000 steps with 2000 atoms Performance: 2.697 ns/day, 8.899 hours/ns, 31.215 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.784 | 31.784 | 31.784 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048419 | 0.048419 | 0.048419 | 0.0 | 0.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16752 | 0.16752 | 0.16752 | 0.0 | 0.52 Other | | 0.036 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8492 ave 8492 max 8492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815768 ave 815768 max 815768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815768 Ave neighs/atom = 407.884 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.288896371094, Press = -1.0832836043782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13397.085 -13397.085 -13466.815 -13466.815 269.86415 269.86415 31171.833 31171.833 507.35671 507.35671 53000 -13397.123 -13397.123 -13467.964 -13467.964 274.16308 274.16308 31170.352 31170.352 542.77831 542.77831 Loop time of 32.1196 on 1 procs for 1000 steps with 2000 atoms Performance: 2.690 ns/day, 8.922 hours/ns, 31.134 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.798 | 31.798 | 31.798 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12895 | 0.12895 | 0.12895 | 0.0 | 0.40 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17826 | 0.17826 | 0.17826 | 0.0 | 0.56 Other | | 0.01403 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816114 ave 816114 max 816114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816114 Ave neighs/atom = 408.057 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.280997422025, Press = -0.894226526191924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13397.123 -13397.123 -13467.964 -13467.964 274.16308 274.16308 31170.352 31170.352 542.77831 542.77831 54000 -13390.914 -13390.914 -13463.793 -13463.793 282.04938 282.04938 31172.018 31172.018 1015.9102 1015.9102 Loop time of 26.1733 on 1 procs for 1000 steps with 2000 atoms Performance: 3.301 ns/day, 7.270 hours/ns, 38.207 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.883 | 25.883 | 25.883 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088534 | 0.088534 | 0.088534 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18867 | 0.18867 | 0.18867 | 0.0 | 0.72 Other | | 0.01355 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816120 ave 816120 max 816120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816120 Ave neighs/atom = 408.06 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.321407507731, Press = -0.789275912760681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13390.914 -13390.914 -13463.793 -13463.793 282.04938 282.04938 31172.018 31172.018 1015.9102 1015.9102 55000 -13396.422 -13396.422 -13467.753 -13467.753 276.06089 276.06089 31212.884 31212.884 -3304.1003 -3304.1003 Loop time of 29.1006 on 1 procs for 1000 steps with 2000 atoms Performance: 2.969 ns/day, 8.083 hours/ns, 34.364 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.891 | 28.891 | 28.891 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068518 | 0.068518 | 0.068518 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10748 | 0.10748 | 0.10748 | 0.0 | 0.37 Other | | 0.03356 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815882 ave 815882 max 815882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815882 Ave neighs/atom = 407.941 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.338117527687, Press = -1.59986602294703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13396.422 -13396.422 -13467.753 -13467.753 276.06089 276.06089 31212.884 31212.884 -3304.1003 -3304.1003 56000 -13392.087 -13392.087 -13464.728 -13464.728 281.13072 281.13072 31145.977 31145.977 3236.4279 3236.4279 Loop time of 27.8146 on 1 procs for 1000 steps with 2000 atoms Performance: 3.106 ns/day, 7.726 hours/ns, 35.952 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.535 | 27.535 | 27.535 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09047 | 0.09047 | 0.09047 | 0.0 | 0.33 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17568 | 0.17568 | 0.17568 | 0.0 | 0.63 Other | | 0.01355 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8458 ave 8458 max 8458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815230 ave 815230 max 815230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815230 Ave neighs/atom = 407.615 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.369917859801, Press = -0.698033540369732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13392.087 -13392.087 -13464.728 -13464.728 281.13072 281.13072 31145.977 31145.977 3236.4279 3236.4279 57000 -13396.823 -13396.823 -13466.22 -13466.22 268.57516 268.57516 31210.457 31210.457 -2826.1921 -2826.1921 Loop time of 26.1581 on 1 procs for 1000 steps with 2000 atoms Performance: 3.303 ns/day, 7.266 hours/ns, 38.229 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.873 | 25.873 | 25.873 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10851 | 0.10851 | 0.10851 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12311 | 0.12311 | 0.12311 | 0.0 | 0.47 Other | | 0.05368 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8474 ave 8474 max 8474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816624 ave 816624 max 816624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816624 Ave neighs/atom = 408.312 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.395401592404, Press = -0.925482487363679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13396.823 -13396.823 -13466.22 -13466.22 268.57516 268.57516 31210.457 31210.457 -2826.1921 -2826.1921 58000 -13392.826 -13392.826 -13462.564 -13462.564 269.89194 269.89194 31168.761 31168.761 1366.1019 1366.1019 Loop time of 27.7905 on 1 procs for 1000 steps with 2000 atoms Performance: 3.109 ns/day, 7.720 hours/ns, 35.984 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.602 | 27.602 | 27.602 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048158 | 0.048158 | 0.048158 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10653 | 0.10653 | 0.10653 | 0.0 | 0.38 Other | | 0.03366 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8469 ave 8469 max 8469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815080 ave 815080 max 815080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815080 Ave neighs/atom = 407.54 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.446403152099, Press = -1.17232111403998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13392.826 -13392.826 -13462.564 -13462.564 269.89194 269.89194 31168.761 31168.761 1366.1019 1366.1019 59000 -13395.125 -13395.125 -13465.184 -13465.184 271.13572 271.13572 31190.259 31190.259 -799.67996 -799.67996 Loop time of 26.8863 on 1 procs for 1000 steps with 2000 atoms Performance: 3.214 ns/day, 7.468 hours/ns, 37.194 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.618 | 26.618 | 26.618 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10808 | 0.10808 | 0.10808 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1267 | 0.1267 | 0.1267 | 0.0 | 0.47 Other | | 0.03348 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816006 ave 816006 max 816006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816006 Ave neighs/atom = 408.003 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.423343584693, Press = -0.726950860789617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13395.125 -13395.125 -13465.184 -13465.184 271.13572 271.13572 31190.259 31190.259 -799.67996 -799.67996 60000 -13397.297 -13397.297 -13468.087 -13468.087 273.96397 273.96397 31161.522 31161.522 1358.5174 1358.5174 Loop time of 26.582 on 1 procs for 1000 steps with 2000 atoms Performance: 3.250 ns/day, 7.384 hours/ns, 37.619 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.363 | 26.363 | 26.363 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078348 | 0.078348 | 0.078348 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12703 | 0.12703 | 0.12703 | 0.0 | 0.48 Other | | 0.01365 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815578 ave 815578 max 815578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815578 Ave neighs/atom = 407.789 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.403928904296, Press = -1.05750535524867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13397.297 -13397.297 -13468.087 -13468.087 273.96397 273.96397 31161.522 31161.522 1358.5174 1358.5174 61000 -13394.484 -13394.484 -13466.412 -13466.412 278.37052 278.37052 31199.614 31199.614 -1903.8702 -1903.8702 Loop time of 24.4303 on 1 procs for 1000 steps with 2000 atoms Performance: 3.537 ns/day, 6.786 hours/ns, 40.933 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.151 | 24.151 | 24.151 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078156 | 0.078156 | 0.078156 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18762 | 0.18762 | 0.18762 | 0.0 | 0.77 Other | | 0.0137 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8472 ave 8472 max 8472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816400 ave 816400 max 816400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816400 Ave neighs/atom = 408.2 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.397745332965, Press = -0.0844493050006088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13394.484 -13394.484 -13466.412 -13466.412 278.37052 278.37052 31199.614 31199.614 -1903.8702 -1903.8702 62000 -13396.989 -13396.989 -13466.186 -13466.186 267.80117 267.80117 31171.592 31171.592 558.07241 558.07241 Loop time of 27.3767 on 1 procs for 1000 steps with 2000 atoms Performance: 3.156 ns/day, 7.605 hours/ns, 36.527 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.109 | 27.109 | 27.109 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087896 | 0.087896 | 0.087896 | 0.0 | 0.32 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16672 | 0.16672 | 0.16672 | 0.0 | 0.61 Other | | 0.01355 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8466 ave 8466 max 8466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815208 ave 815208 max 815208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815208 Ave neighs/atom = 407.604 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.396945756933, Press = -1.76596764962959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13396.989 -13396.989 -13466.186 -13466.186 267.80117 267.80117 31171.592 31171.592 558.07241 558.07241 63000 -13394.943 -13394.943 -13465.412 -13465.412 272.72248 272.72248 31178.688 31178.688 30.448243 30.448243 Loop time of 23.394 on 1 procs for 1000 steps with 2000 atoms Performance: 3.693 ns/day, 6.498 hours/ns, 42.746 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.125 | 23.125 | 23.125 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088178 | 0.088178 | 0.088178 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14688 | 0.14688 | 0.14688 | 0.0 | 0.63 Other | | 0.03352 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8486 ave 8486 max 8486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816452 ave 816452 max 816452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816452 Ave neighs/atom = 408.226 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.434687778495, Press = 0.171864525222985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13394.943 -13394.943 -13465.412 -13465.412 272.72248 272.72248 31178.688 31178.688 30.448243 30.448243 64000 -13396.479 -13396.479 -13466.559 -13466.559 271.21755 271.21755 31181.282 31181.282 -339.35885 -339.35885 Loop time of 25.9753 on 1 procs for 1000 steps with 2000 atoms Performance: 3.326 ns/day, 7.215 hours/ns, 38.498 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.744 | 25.744 | 25.744 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048218 | 0.048218 | 0.048218 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16766 | 0.16766 | 0.16766 | 0.0 | 0.65 Other | | 0.01494 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8493 ave 8493 max 8493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816008 ave 816008 max 816008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816008 Ave neighs/atom = 408.004 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.452980063103, Press = -1.35276613730176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13396.479 -13396.479 -13466.559 -13466.559 271.21755 271.21755 31181.282 31181.282 -339.35885 -339.35885 65000 -13395.159 -13395.159 -13467.507 -13467.507 279.99515 279.99515 31167.022 31167.022 940.1712 940.1712 Loop time of 22.8034 on 1 procs for 1000 steps with 2000 atoms Performance: 3.789 ns/day, 6.334 hours/ns, 43.853 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.553 | 22.553 | 22.553 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12839 | 0.12839 | 0.12839 | 0.0 | 0.56 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10803 | 0.10803 | 0.10803 | 0.0 | 0.47 Other | | 0.01344 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815922 ave 815922 max 815922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815922 Ave neighs/atom = 407.961 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.450903229212, Press = -0.685640888177897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13395.159 -13395.159 -13467.507 -13467.507 279.99515 279.99515 31167.022 31167.022 940.1712 940.1712 66000 -13397.789 -13397.789 -13468.185 -13468.185 272.43928 272.43928 31196.19 31196.19 -1876.96 -1876.96 Loop time of 23.271 on 1 procs for 1000 steps with 2000 atoms Performance: 3.713 ns/day, 6.464 hours/ns, 42.972 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.082 | 23.082 | 23.082 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048074 | 0.048074 | 0.048074 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12636 | 0.12636 | 0.12636 | 0.0 | 0.54 Other | | 0.01467 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816304 ave 816304 max 816304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816304 Ave neighs/atom = 408.152 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.445354621737, Press = -0.877476923255864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13397.789 -13397.789 -13468.185 -13468.185 272.43928 272.43928 31196.19 31196.19 -1876.96 -1876.96 67000 -13394.952 -13394.952 -13466.233 -13466.233 275.86206 275.86206 31170.065 31170.065 814.9782 814.9782 Loop time of 24.7463 on 1 procs for 1000 steps with 2000 atoms Performance: 3.491 ns/day, 6.874 hours/ns, 40.410 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.488 | 24.488 | 24.488 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087805 | 0.087805 | 0.087805 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1371 | 0.1371 | 0.1371 | 0.0 | 0.55 Other | | 0.03337 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8470 ave 8470 max 8470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815314 ave 815314 max 815314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815314 Ave neighs/atom = 407.657 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.43788439137, Press = -0.694616250835358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13394.952 -13394.952 -13466.233 -13466.233 275.86206 275.86206 31170.065 31170.065 814.9782 814.9782 68000 -13396.519 -13396.519 -13467.037 -13467.037 272.91286 272.91286 31183.573 31183.573 -572.56279 -572.56279 Loop time of 25.7375 on 1 procs for 1000 steps with 2000 atoms Performance: 3.357 ns/day, 7.149 hours/ns, 38.854 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.568 | 25.568 | 25.568 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048152 | 0.048152 | 0.048152 | 0.0 | 0.19 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.10761 | 0.10761 | 0.10761 | 0.0 | 0.42 Other | | 0.01364 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816094 ave 816094 max 816094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816094 Ave neighs/atom = 408.047 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.432300869808, Press = -0.86032766899222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13396.519 -13396.519 -13467.037 -13467.037 272.91286 272.91286 31183.573 31183.573 -572.56279 -572.56279 69000 -13394.83 -13394.83 -13464.064 -13464.064 267.94289 267.94289 31167.369 31167.369 1276.6399 1276.6399 Loop time of 26.3766 on 1 procs for 1000 steps with 2000 atoms Performance: 3.276 ns/day, 7.327 hours/ns, 37.912 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.092 | 26.092 | 26.092 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10343 | 0.10343 | 0.10343 | 0.0 | 0.39 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.16756 | 0.16756 | 0.16756 | 0.0 | 0.64 Other | | 0.01347 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815858 ave 815858 max 815858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815858 Ave neighs/atom = 407.929 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.439508387506, Press = -0.591649797204081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13394.83 -13394.83 -13464.064 -13464.064 267.94289 267.94289 31167.369 31167.369 1276.6399 1276.6399 70000 -13392.398 -13392.398 -13464.607 -13464.607 279.45355 279.45355 31188.416 31188.416 -704.59209 -704.59209 Loop time of 28.5154 on 1 procs for 1000 steps with 2000 atoms Performance: 3.030 ns/day, 7.921 hours/ns, 35.069 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.286 | 28.286 | 28.286 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087512 | 0.087512 | 0.087512 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12852 | 0.12852 | 0.12852 | 0.0 | 0.45 Other | | 0.01339 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8492 ave 8492 max 8492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816012 ave 816012 max 816012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816012 Ave neighs/atom = 408.006 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.46101100748, Press = -0.497657680231805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13392.398 -13392.398 -13464.607 -13464.607 279.45355 279.45355 31188.416 31188.416 -704.59209 -704.59209 71000 -13395.239 -13395.239 -13466.729 -13466.729 276.67347 276.67347 31182.642 31182.642 -439.14047 -439.14047 Loop time of 25.5118 on 1 procs for 1000 steps with 2000 atoms Performance: 3.387 ns/day, 7.087 hours/ns, 39.198 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.278 | 25.278 | 25.278 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091329 | 0.091329 | 0.091329 | 0.0 | 0.36 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.12902 | 0.12902 | 0.12902 | 0.0 | 0.51 Other | | 0.01356 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8470 ave 8470 max 8470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815662 ave 815662 max 815662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815662 Ave neighs/atom = 407.831 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.457878527794, Press = -1.32129567695841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13395.239 -13395.239 -13466.729 -13466.729 276.67347 276.67347 31182.642 31182.642 -439.14047 -439.14047 72000 -13394.362 -13394.362 -13465.59 -13465.59 275.65794 275.65794 31174.268 31174.268 522.99437 522.99437 Loop time of 26.8887 on 1 procs for 1000 steps with 2000 atoms Performance: 3.213 ns/day, 7.469 hours/ns, 37.190 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.662 | 26.662 | 26.662 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065464 | 0.065464 | 0.065464 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14822 | 0.14822 | 0.14822 | 0.0 | 0.55 Other | | 0.01348 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815536 ave 815536 max 815536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815536 Ave neighs/atom = 407.768 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.431439418568, Press = -0.276563417878206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13394.362 -13394.362 -13465.59 -13465.59 275.65794 275.65794 31174.268 31174.268 522.99437 522.99437 73000 -13399.36 -13399.36 -13468.129 -13468.129 266.14624 266.14624 31178.731 31178.731 -315.6577 -315.6577 Loop time of 25.5804 on 1 procs for 1000 steps with 2000 atoms Performance: 3.378 ns/day, 7.106 hours/ns, 39.092 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.371 | 25.371 | 25.371 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06721 | 0.06721 | 0.06721 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12859 | 0.12859 | 0.12859 | 0.0 | 0.50 Other | | 0.01343 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816326 ave 816326 max 816326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816326 Ave neighs/atom = 408.163 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.414779950282, Press = -1.50119378939216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13399.36 -13399.36 -13468.129 -13468.129 266.14624 266.14624 31178.731 31178.731 -315.6577 -315.6577 74000 -13394.051 -13394.051 -13464.927 -13464.927 274.2986 274.2986 31164.976 31164.976 1471.3808 1471.3808 Loop time of 26.0587 on 1 procs for 1000 steps with 2000 atoms Performance: 3.316 ns/day, 7.239 hours/ns, 38.375 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.87 | 25.87 | 25.87 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047152 | 0.047152 | 0.047152 | 0.0 | 0.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12836 | 0.12836 | 0.12836 | 0.0 | 0.49 Other | | 0.01325 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815570 ave 815570 max 815570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815570 Ave neighs/atom = 407.785 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.386132194943, Press = 0.134700187581739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13394.051 -13394.051 -13464.927 -13464.927 274.2986 274.2986 31164.976 31164.976 1471.3808 1471.3808 75000 -13394.372 -13394.372 -13465.248 -13465.248 274.29519 274.29519 31211.55 31211.55 -2811.2887 -2811.2887 Loop time of 25.0208 on 1 procs for 1000 steps with 2000 atoms Performance: 3.453 ns/day, 6.950 hours/ns, 39.967 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.732 | 24.732 | 24.732 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10771 | 0.10771 | 0.10771 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14733 | 0.14733 | 0.14733 | 0.0 | 0.59 Other | | 0.03342 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8493 ave 8493 max 8493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816358 ave 816358 max 816358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816358 Ave neighs/atom = 408.179 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.377605608229, Press = -1.52850819633756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13394.372 -13394.372 -13465.248 -13465.248 274.29519 274.29519 31211.55 31211.55 -2811.2887 -2811.2887 76000 -13395.47 -13395.47 -13465.359 -13465.359 270.47766 270.47766 31161.314 31161.314 1654.1604 1654.1604 Loop time of 28.0259 on 1 procs for 1000 steps with 2000 atoms Performance: 3.083 ns/day, 7.785 hours/ns, 35.681 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.766 | 27.766 | 27.766 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077289 | 0.077289 | 0.077289 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16905 | 0.16905 | 0.16905 | 0.0 | 0.60 Other | | 0.01343 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815068 ave 815068 max 815068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815068 Ave neighs/atom = 407.534 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.420660121874, Press = -0.355271042699664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13395.47 -13395.47 -13465.359 -13465.359 270.47766 270.47766 31161.314 31161.314 1654.1604 1654.1604 77000 -13393.508 -13393.508 -13466.282 -13466.282 281.64178 281.64178 31196.398 31196.398 -1489.9014 -1489.9014 Loop time of 25.9943 on 1 procs for 1000 steps with 2000 atoms Performance: 3.324 ns/day, 7.221 hours/ns, 38.470 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.616 | 25.616 | 25.616 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11692 | 0.11692 | 0.11692 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22762 | 0.22762 | 0.22762 | 0.0 | 0.88 Other | | 0.03354 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8486 ave 8486 max 8486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816332 ave 816332 max 816332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816332 Ave neighs/atom = 408.166 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.413767009241, Press = -1.04524936100285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13393.508 -13393.508 -13466.282 -13466.282 281.64178 281.64178 31196.398 31196.398 -1489.9014 -1489.9014 78000 -13396.248 -13396.248 -13465.408 -13465.408 267.65266 267.65266 31164.099 31164.099 1344.616 1344.616 Loop time of 27.6546 on 1 procs for 1000 steps with 2000 atoms Performance: 3.124 ns/day, 7.682 hours/ns, 36.160 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.386 | 27.386 | 27.386 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10705 | 0.10705 | 0.10705 | 0.0 | 0.39 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14782 | 0.14782 | 0.14782 | 0.0 | 0.53 Other | | 0.01328 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8489 ave 8489 max 8489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815378 ave 815378 max 815378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815378 Ave neighs/atom = 407.689 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.408819393986, Press = -0.451961355534463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13396.248 -13396.248 -13465.408 -13465.408 267.65266 267.65266 31164.099 31164.099 1344.616 1344.616 79000 -13393.59 -13393.59 -13465.953 -13465.953 280.05143 280.05143 31200.773 31200.773 -1857.2049 -1857.2049 Loop time of 27.1194 on 1 procs for 1000 steps with 2000 atoms Performance: 3.186 ns/day, 7.533 hours/ns, 36.874 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.861 | 26.861 | 26.861 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057049 | 0.057049 | 0.057049 | 0.0 | 0.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18798 | 0.18798 | 0.18798 | 0.0 | 0.69 Other | | 0.0134 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816134 ave 816134 max 816134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816134 Ave neighs/atom = 408.067 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.411732666719, Press = -1.18541073761035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13393.59 -13393.59 -13465.953 -13465.953 280.05143 280.05143 31200.773 31200.773 -1857.2049 -1857.2049 80000 -13397.17 -13397.17 -13467.03 -13467.03 270.36758 270.36758 31141.512 31141.512 3230.5021 3230.5021 Loop time of 27.9877 on 1 procs for 1000 steps with 2000 atoms Performance: 3.087 ns/day, 7.774 hours/ns, 35.730 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.72 | 27.72 | 27.72 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10685 | 0.10685 | 0.10685 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14742 | 0.14742 | 0.14742 | 0.0 | 0.53 Other | | 0.01337 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815584 ave 815584 max 815584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815584 Ave neighs/atom = 407.792 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.395363138463, Press = -0.706699690425395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13397.17 -13397.17 -13467.03 -13467.03 270.36758 270.36758 31141.512 31141.512 3230.5021 3230.5021 81000 -13395.368 -13395.368 -13465.72 -13465.72 272.27136 272.27136 31210.485 31210.485 -2855.1332 -2855.1332 Loop time of 26.0962 on 1 procs for 1000 steps with 2000 atoms Performance: 3.311 ns/day, 7.249 hours/ns, 38.320 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.815 | 25.815 | 25.815 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11835 | 0.11835 | 0.11835 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14938 | 0.14938 | 0.14938 | 0.0 | 0.57 Other | | 0.01351 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816770 ave 816770 max 816770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816770 Ave neighs/atom = 408.385 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.389794436386, Press = -0.659596182964034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13395.368 -13395.368 -13465.72 -13465.72 272.27136 272.27136 31210.485 31210.485 -2855.1332 -2855.1332 82000 -13395.906 -13395.906 -13465.738 -13465.738 270.25648 270.25648 31154.828 31154.828 2300.7461 2300.7461 Loop time of 27.5984 on 1 procs for 1000 steps with 2000 atoms Performance: 3.131 ns/day, 7.666 hours/ns, 36.234 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.31 | 27.31 | 27.31 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10718 | 0.10718 | 0.10718 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14789 | 0.14789 | 0.14789 | 0.0 | 0.54 Other | | 0.03346 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8461 ave 8461 max 8461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814794 ave 814794 max 814794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814794 Ave neighs/atom = 407.397 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.34959340725, Press = -0.992912962110322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13395.906 -13395.906 -13465.738 -13465.738 270.25648 270.25648 31154.828 31154.828 2300.7461 2300.7461 83000 -13397.521 -13397.521 -13468.449 -13468.449 274.50044 274.50044 31194.767 31194.767 -1694.3688 -1694.3688 Loop time of 25.5329 on 1 procs for 1000 steps with 2000 atoms Performance: 3.384 ns/day, 7.092 hours/ns, 39.165 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.285 | 25.285 | 25.285 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066738 | 0.066738 | 0.066738 | 0.0 | 0.26 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12785 | 0.12785 | 0.12785 | 0.0 | 0.50 Other | | 0.05335 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816626 ave 816626 max 816626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816626 Ave neighs/atom = 408.313 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.34229327422, Press = -0.302594537195961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13397.521 -13397.521 -13468.449 -13468.449 274.50044 274.50044 31194.767 31194.767 -1694.3688 -1694.3688 84000 -13393.483 -13393.483 -13465.86 -13465.86 280.10618 280.10618 31181.465 31181.465 -126.33297 -126.33297 Loop time of 22.6475 on 1 procs for 1000 steps with 2000 atoms Performance: 3.815 ns/day, 6.291 hours/ns, 44.155 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.419 | 22.419 | 22.419 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086916 | 0.086916 | 0.086916 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12775 | 0.12775 | 0.12775 | 0.0 | 0.56 Other | | 0.01347 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815584 ave 815584 max 815584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815584 Ave neighs/atom = 407.792 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.362178824638, Press = -0.861907327667034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13393.483 -13393.483 -13465.86 -13465.86 280.10618 280.10618 31181.465 31181.465 -126.33297 -126.33297 85000 -13395.653 -13395.653 -13465.805 -13465.805 271.4966 271.4966 31168.279 31168.279 930.39701 930.39701 Loop time of 27.2087 on 1 procs for 1000 steps with 2000 atoms Performance: 3.175 ns/day, 7.558 hours/ns, 36.753 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.9 | 26.9 | 26.9 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10763 | 0.10763 | 0.10763 | 0.0 | 0.40 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.16794 | 0.16794 | 0.16794 | 0.0 | 0.62 Other | | 0.03344 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815784 ave 815784 max 815784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815784 Ave neighs/atom = 407.892 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.369428520829, Press = -0.404067492169595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13395.653 -13395.653 -13465.805 -13465.805 271.4966 271.4966 31168.279 31168.279 930.39701 930.39701 86000 -13396.032 -13396.032 -13466.35 -13466.35 272.13706 272.13706 31184.7 31184.7 -585.79608 -585.79608 Loop time of 25.8574 on 1 procs for 1000 steps with 2000 atoms Performance: 3.341 ns/day, 7.183 hours/ns, 38.674 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.689 | 25.689 | 25.689 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047237 | 0.047237 | 0.047237 | 0.0 | 0.18 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10756 | 0.10756 | 0.10756 | 0.0 | 0.42 Other | | 0.01349 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816416 ave 816416 max 816416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816416 Ave neighs/atom = 408.208 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.40319298811, Press = -0.907373780521743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13396.032 -13396.032 -13466.35 -13466.35 272.13706 272.13706 31184.7 31184.7 -585.79608 -585.79608 87000 -13392.92 -13392.92 -13466.405 -13466.405 284.39684 284.39684 31161.735 31161.735 1613.7936 1613.7936 Loop time of 29.7185 on 1 procs for 1000 steps with 2000 atoms Performance: 2.907 ns/day, 8.255 hours/ns, 33.649 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.43 | 29.43 | 29.43 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04699 | 0.04699 | 0.04699 | 0.0 | 0.16 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18774 | 0.18774 | 0.18774 | 0.0 | 0.63 Other | | 0.05331 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8480 ave 8480 max 8480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815836 ave 815836 max 815836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815836 Ave neighs/atom = 407.918 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.41292235696, Press = -0.684158500595445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13392.92 -13392.92 -13466.405 -13466.405 284.39684 284.39684 31161.735 31161.735 1613.7936 1613.7936 88000 -13396.092 -13396.092 -13465.458 -13465.458 268.45184 268.45184 31206.127 31206.127 -2384.1115 -2384.1115 Loop time of 28.0559 on 1 procs for 1000 steps with 2000 atoms Performance: 3.080 ns/day, 7.793 hours/ns, 35.643 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.847 | 27.847 | 27.847 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06756 | 0.06756 | 0.06756 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12804 | 0.12804 | 0.12804 | 0.0 | 0.46 Other | | 0.01336 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8475 ave 8475 max 8475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816088 ave 816088 max 816088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816088 Ave neighs/atom = 408.044 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.410817972877, Press = -0.471298319912853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13396.092 -13396.092 -13465.458 -13465.458 268.45184 268.45184 31206.127 31206.127 -2384.1115 -2384.1115 89000 -13396.954 -13396.954 -13467.144 -13467.144 271.64361 271.64361 31154.937 31154.937 1986.2154 1986.2154 Loop time of 29.4796 on 1 procs for 1000 steps with 2000 atoms Performance: 2.931 ns/day, 8.189 hours/ns, 33.922 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.291 | 29.291 | 29.291 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047765 | 0.047765 | 0.047765 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12719 | 0.12719 | 0.12719 | 0.0 | 0.43 Other | | 0.01332 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814820 ave 814820 max 814820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814820 Ave neighs/atom = 407.41 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.430332128528, Press = -1.08238257591283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13396.954 -13396.954 -13467.144 -13467.144 271.64361 271.64361 31154.937 31154.937 1986.2154 1986.2154 90000 -13394.914 -13394.914 -13464.983 -13464.983 271.17552 271.17552 31184.127 31184.127 -339.97744 -339.97744 Loop time of 26.2431 on 1 procs for 1000 steps with 2000 atoms Performance: 3.292 ns/day, 7.290 hours/ns, 38.105 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.014 | 26.014 | 26.014 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10752 | 0.10752 | 0.10752 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10809 | 0.10809 | 0.10809 | 0.0 | 0.41 Other | | 0.01338 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816544 ave 816544 max 816544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816544 Ave neighs/atom = 408.272 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.423927089231, Press = -0.277836224891899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13394.914 -13394.914 -13464.983 -13464.983 271.17552 271.17552 31184.127 31184.127 -339.97744 -339.97744 91000 -13399.355 -13399.355 -13467.272 -13467.272 262.84744 262.84744 31174.137 31174.137 144.92801 144.92801 Loop time of 28.1797 on 1 procs for 1000 steps with 2000 atoms Performance: 3.066 ns/day, 7.828 hours/ns, 35.487 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.973 | 27.973 | 27.973 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067064 | 0.067064 | 0.067064 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12672 | 0.12672 | 0.12672 | 0.0 | 0.45 Other | | 0.0133 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815758 ave 815758 max 815758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815758 Ave neighs/atom = 407.879 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.399130235236, Press = -0.825874432665433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13399.355 -13399.355 -13467.272 -13467.272 262.84744 262.84744 31174.137 31174.137 144.92801 144.92801 92000 -13397.802 -13397.802 -13466.406 -13466.406 265.50433 265.50433 31171.142 31171.142 596.66617 596.66617 Loop time of 25.1535 on 1 procs for 1000 steps with 2000 atoms Performance: 3.435 ns/day, 6.987 hours/ns, 39.756 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.995 | 24.995 | 24.995 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047268 | 0.047268 | 0.047268 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.087588 | 0.087588 | 0.087588 | 0.0 | 0.35 Other | | 0.02348 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816032 ave 816032 max 816032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816032 Ave neighs/atom = 408.016 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.383153432524, Press = -0.396280644670917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13397.802 -13397.802 -13466.406 -13466.406 265.50433 265.50433 31171.142 31171.142 596.66617 596.66617 93000 -13395.482 -13395.482 -13465.609 -13465.609 271.39857 271.39857 31196.92 31196.92 -1704.1072 -1704.1072 Loop time of 27.2426 on 1 procs for 1000 steps with 2000 atoms Performance: 3.172 ns/day, 7.567 hours/ns, 36.707 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.995 | 26.995 | 26.995 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06658 | 0.06658 | 0.06658 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16794 | 0.16794 | 0.16794 | 0.0 | 0.62 Other | | 0.0133 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816120 ave 816120 max 816120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816120 Ave neighs/atom = 408.06 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.382112716838, Press = -1.3280446093387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13395.482 -13395.482 -13465.609 -13465.609 271.39857 271.39857 31196.92 31196.92 -1704.1072 -1704.1072 94000 -13394.831 -13394.831 -13466.682 -13466.682 278.07031 278.07031 31143.898 31143.898 3088.3532 3088.3532 Loop time of 26.1137 on 1 procs for 1000 steps with 2000 atoms Performance: 3.309 ns/day, 7.254 hours/ns, 38.294 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.845 | 25.845 | 25.845 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047182 | 0.047182 | 0.047182 | 0.0 | 0.18 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18771 | 0.18771 | 0.18771 | 0.0 | 0.72 Other | | 0.03346 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8467 ave 8467 max 8467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815548 ave 815548 max 815548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815548 Ave neighs/atom = 407.774 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.376048193033, Press = -0.14953999231587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13394.831 -13394.831 -13466.682 -13466.682 278.07031 278.07031 31143.898 31143.898 3088.3532 3088.3532 95000 -13398.26 -13398.26 -13468.865 -13468.865 273.2506 273.2506 31194.929 31194.929 -1856.7152 -1856.7152 Loop time of 26.7085 on 1 procs for 1000 steps with 2000 atoms Performance: 3.235 ns/day, 7.419 hours/ns, 37.441 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.42 | 26.42 | 26.42 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10722 | 0.10722 | 0.10722 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1478 | 0.1478 | 0.1478 | 0.0 | 0.55 Other | | 0.0334 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8484 ave 8484 max 8484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816998 ave 816998 max 816998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816998 Ave neighs/atom = 408.499 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.362769734239, Press = -0.93332573341322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13398.26 -13398.26 -13468.865 -13468.865 273.2506 273.2506 31194.929 31194.929 -1856.7152 -1856.7152 96000 -13395.216 -13395.216 -13465.977 -13465.977 273.85275 273.85275 31171.528 31171.528 675.60904 675.60904 Loop time of 28.8775 on 1 procs for 1000 steps with 2000 atoms Performance: 2.992 ns/day, 8.022 hours/ns, 34.629 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.589 | 28.589 | 28.589 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086865 | 0.086865 | 0.086865 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16819 | 0.16819 | 0.16819 | 0.0 | 0.58 Other | | 0.03338 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8463 ave 8463 max 8463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815404 ave 815404 max 815404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815404 Ave neighs/atom = 407.702 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.347343641795, Press = -0.44676449923627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13395.216 -13395.216 -13465.977 -13465.977 273.85275 273.85275 31171.528 31171.528 675.60904 675.60904 97000 -13395.599 -13395.599 -13466.398 -13466.398 273.99992 273.99992 31182.445 31182.445 -276.46888 -276.46888 Loop time of 25.2332 on 1 procs for 1000 steps with 2000 atoms Performance: 3.424 ns/day, 7.009 hours/ns, 39.630 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.977 | 24.977 | 24.977 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087535 | 0.087535 | 0.087535 | 0.0 | 0.35 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15496 | 0.15496 | 0.15496 | 0.0 | 0.61 Other | | 0.01325 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815902 ave 815902 max 815902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815902 Ave neighs/atom = 407.951 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.314756260454, Press = -0.974120079548069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13395.599 -13395.599 -13466.398 -13466.398 273.99992 273.99992 31182.445 31182.445 -276.46888 -276.46888 98000 -13397.564 -13397.564 -13467.886 -13467.886 272.15294 272.15294 31154.592 31154.592 1799.8256 1799.8256 Loop time of 27.3955 on 1 procs for 1000 steps with 2000 atoms Performance: 3.154 ns/day, 7.610 hours/ns, 36.502 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.166 | 27.166 | 27.166 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047413 | 0.047413 | 0.047413 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16771 | 0.16771 | 0.16771 | 0.0 | 0.61 Other | | 0.01442 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816076 ave 816076 max 816076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816076 Ave neighs/atom = 408.038 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.304460764436, Press = -0.351500575431187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13397.564 -13397.564 -13467.886 -13467.886 272.15294 272.15294 31154.592 31154.592 1799.8256 1799.8256 99000 -13390.666 -13390.666 -13461.932 -13461.932 275.80793 275.80793 31200.307 31200.307 -1237.571 -1237.571 Loop time of 25.8447 on 1 procs for 1000 steps with 2000 atoms Performance: 3.343 ns/day, 7.179 hours/ns, 38.693 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.596 | 25.596 | 25.596 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10723 | 0.10723 | 0.10723 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12797 | 0.12797 | 0.12797 | 0.0 | 0.50 Other | | 0.01361 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8489 ave 8489 max 8489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816286 ave 816286 max 816286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816286 Ave neighs/atom = 408.143 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.318784666972, Press = -0.691211295422137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13390.666 -13390.666 -13461.932 -13461.932 275.80793 275.80793 31200.307 31200.307 -1237.571 -1237.571 100000 -13395.94 -13395.94 -13466.169 -13466.169 271.79371 271.79371 31158.834 31158.834 1840.9205 1840.9205 Loop time of 25.0544 on 1 procs for 1000 steps with 2000 atoms Performance: 3.449 ns/day, 6.960 hours/ns, 39.913 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.807 | 24.807 | 24.807 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086581 | 0.086581 | 0.086581 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1474 | 0.1474 | 0.1474 | 0.0 | 0.59 Other | | 0.01312 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815356 ave 815356 max 815356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815356 Ave neighs/atom = 407.678 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.33551195595, Press = -0.537914563869796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13395.94 -13395.94 -13466.169 -13466.169 271.79371 271.79371 31158.834 31158.834 1840.9205 1840.9205 101000 -13390.644 -13390.644 -13462.839 -13462.839 279.40181 279.40181 31192.843 31192.843 -781.22033 -781.22033 Loop time of 27.2801 on 1 procs for 1000 steps with 2000 atoms Performance: 3.167 ns/day, 7.578 hours/ns, 36.657 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.952 | 26.952 | 26.952 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12708 | 0.12708 | 0.12708 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16784 | 0.16784 | 0.16784 | 0.0 | 0.62 Other | | 0.03328 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816490 ave 816490 max 816490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816490 Ave neighs/atom = 408.245 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.361687502149, Press = -0.588699971096519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13390.644 -13390.644 -13462.839 -13462.839 279.40181 279.40181 31192.843 31192.843 -781.22033 -781.22033 102000 -13395.124 -13395.124 -13466.205 -13466.205 275.09197 275.09197 31170.424 31170.424 825.68594 825.68594 Loop time of 28.904 on 1 procs for 1000 steps with 2000 atoms Performance: 2.989 ns/day, 8.029 hours/ns, 34.597 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.555 | 28.555 | 28.555 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20752 | 0.20752 | 0.20752 | 0.0 | 0.72 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.12781 | 0.12781 | 0.12781 | 0.0 | 0.44 Other | | 0.01337 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815164 ave 815164 max 815164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815164 Ave neighs/atom = 407.582 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.368922748805, Press = -0.836609839748841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13395.124 -13395.124 -13466.205 -13466.205 275.09197 275.09197 31170.424 31170.424 825.68594 825.68594 103000 -13398.595 -13398.595 -13467.365 -13467.365 266.14872 266.14872 31187.147 31187.147 -1116.1037 -1116.1037 Loop time of 25.2593 on 1 procs for 1000 steps with 2000 atoms Performance: 3.421 ns/day, 7.016 hours/ns, 39.589 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.051 | 25.051 | 25.051 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046907 | 0.046907 | 0.046907 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1477 | 0.1477 | 0.1477 | 0.0 | 0.58 Other | | 0.01329 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816176 ave 816176 max 816176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816176 Ave neighs/atom = 408.088 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.36659252825, Press = -0.359216178458144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13398.595 -13398.595 -13467.365 -13467.365 266.14872 266.14872 31187.147 31187.147 -1116.1037 -1116.1037 104000 -13395.053 -13395.053 -13465.681 -13465.681 273.33866 273.33866 31166.764 31166.764 1113.6793 1113.6793 Loop time of 25.986 on 1 procs for 1000 steps with 2000 atoms Performance: 3.325 ns/day, 7.218 hours/ns, 38.482 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.717 | 25.717 | 25.717 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068108 | 0.068108 | 0.068108 | 0.0 | 0.26 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1877 | 0.1877 | 0.1877 | 0.0 | 0.72 Other | | 0.01331 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815478 ave 815478 max 815478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815478 Ave neighs/atom = 407.739 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.356249362763, Press = -1.08367451278956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13395.053 -13395.053 -13465.681 -13465.681 273.33866 273.33866 31166.764 31166.764 1113.6793 1113.6793 105000 -13402.973 -13402.973 -13469.724 -13469.724 258.3321 258.3321 31159.108 31159.108 1080.6722 1080.6722 Loop time of 25.7103 on 1 procs for 1000 steps with 2000 atoms Performance: 3.361 ns/day, 7.142 hours/ns, 38.895 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.501 | 25.501 | 25.501 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08729 | 0.08729 | 0.08729 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10862 | 0.10862 | 0.10862 | 0.0 | 0.42 Other | | 0.01336 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816282 ave 816282 max 816282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816282 Ave neighs/atom = 408.141 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 31178.8472777593 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0