# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.653344042599202*${_u_distance} variable latticeconst_converted equal 3.653344042599202*1 lattice fcc ${latticeconst_converted} lattice fcc 3.6533440425992 Lattice spacing in x,y,z = 3.65334 3.65334 3.65334 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.5334 36.5334 36.5334) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000494957 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cu__MO_673777079812_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 48760.9005096776 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48760.9005096776/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48760.9005096776/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 48760.9005096776/(1*1*${_u_distance}) variable V0_metal equal 48760.9005096776/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 48760.9005096776*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 48760.9005096776 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12934.886 -12934.886 -13096.756 -13096.756 313.15 313.15 48760.901 48760.901 3545.821 3545.821 1000 -12760.354 -12760.354 -12929.404 -12929.404 327.03828 327.03828 49012.141 49012.141 1443.8507 1443.8507 Loop time of 30.4395 on 1 procs for 1000 steps with 4000 atoms Performance: 2.838 ns/day, 8.455 hours/ns, 32.852 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.916 | 29.916 | 29.916 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17071 | 0.17071 | 0.17071 | 0.0 | 0.56 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.31216 | 0.31216 | 0.31216 | 0.0 | 1.03 Other | | 0.04032 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896000 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12760.354 -12760.354 -12929.404 -12929.404 327.03828 327.03828 49012.141 49012.141 1443.8507 1443.8507 2000 -12773.148 -12773.148 -12929.559 -12929.559 302.58856 302.58856 49032.089 49032.089 450.15261 450.15261 Loop time of 30.2412 on 1 procs for 1000 steps with 4000 atoms Performance: 2.857 ns/day, 8.400 hours/ns, 33.067 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.716 | 29.716 | 29.716 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15086 | 0.15086 | 0.15086 | 0.0 | 0.50 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.31341 | 0.31341 | 0.31341 | 0.0 | 1.04 Other | | 0.06109 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894858 ave 894858 max 894858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894858 Ave neighs/atom = 223.714 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12773.148 -12773.148 -12929.559 -12929.559 302.58856 302.58856 49032.089 49032.089 450.15261 450.15261 3000 -12770.757 -12770.757 -12932.031 -12932.031 311.99532 311.99532 49068.141 49068.141 -268.98994 -268.98994 Loop time of 30.2632 on 1 procs for 1000 steps with 4000 atoms Performance: 2.855 ns/day, 8.406 hours/ns, 33.043 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.63 | 29.63 | 29.63 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10071 | 0.10071 | 0.10071 | 0.0 | 0.33 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.41138 | 0.41138 | 0.41138 | 0.0 | 1.36 Other | | 0.1206 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894778 ave 894778 max 894778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894778 Ave neighs/atom = 223.695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12770.757 -12770.757 -12932.031 -12932.031 311.99532 311.99532 49068.141 49068.141 -268.98994 -268.98994 4000 -12768.695 -12768.695 -12930.212 -12930.212 312.46402 312.46402 49065.257 49065.257 -247.92552 -247.92552 Loop time of 29.3197 on 1 procs for 1000 steps with 4000 atoms Performance: 2.947 ns/day, 8.144 hours/ns, 34.107 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.905 | 28.905 | 28.905 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091039 | 0.091039 | 0.091039 | 0.0 | 0.31 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.2633 | 0.2633 | 0.2633 | 0.0 | 0.90 Other | | 0.06036 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894536 ave 894536 max 894536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894536 Ave neighs/atom = 223.634 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12768.695 -12768.695 -12930.212 -12930.212 312.46402 312.46402 49065.257 49065.257 -247.92552 -247.92552 5000 -12771.722 -12771.722 -12932.572 -12932.572 311.17373 311.17373 49154.819 49154.819 -2395.2305 -2395.2305 Loop time of 30.3634 on 1 procs for 1000 steps with 4000 atoms Performance: 2.846 ns/day, 8.434 hours/ns, 32.934 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.845 | 29.845 | 29.845 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070688 | 0.070688 | 0.070688 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34687 | 0.34687 | 0.34687 | 0.0 | 1.14 Other | | 0.1006 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894374 ave 894374 max 894374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894374 Ave neighs/atom = 223.594 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.192425031505, Press = -1106.08888630856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12771.722 -12771.722 -12932.572 -12932.572 311.17373 311.17373 49154.819 49154.819 -2395.2305 -2395.2305 6000 -12766.833 -12766.833 -12930.583 -12930.583 316.78531 316.78531 49137.341 49137.341 -1919.7715 -1919.7715 Loop time of 30.2318 on 1 procs for 1000 steps with 4000 atoms Performance: 2.858 ns/day, 8.398 hours/ns, 33.078 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.844 | 29.844 | 29.844 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070737 | 0.070737 | 0.070737 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.29716 | 0.29716 | 0.29716 | 0.0 | 0.98 Other | | 0.02018 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 893852 ave 893852 max 893852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 893852 Ave neighs/atom = 223.463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.583787601556, Press = -41.6941460504598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12766.833 -12766.833 -12930.583 -12930.583 316.78531 316.78531 49137.341 49137.341 -1919.7715 -1919.7715 7000 -12773.408 -12773.408 -12931.986 -12931.986 306.77959 306.77959 49092.697 49092.697 -993.93798 -993.93798 Loop time of 29.2262 on 1 procs for 1000 steps with 4000 atoms Performance: 2.956 ns/day, 8.118 hours/ns, 34.216 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.679 | 28.679 | 28.679 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11043 | 0.11043 | 0.11043 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37679 | 0.37679 | 0.37679 | 0.0 | 1.29 Other | | 0.06026 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 893816 ave 893816 max 893816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 893816 Ave neighs/atom = 223.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.969929659986, Press = -9.64671547293885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12773.408 -12773.408 -12931.986 -12931.986 306.77959 306.77959 49092.697 49092.697 -993.93798 -993.93798 8000 -12769.14 -12769.14 -12932.336 -12932.336 315.71476 315.71476 49062.77 49062.77 -146.28073 -146.28073 Loop time of 28.5422 on 1 procs for 1000 steps with 4000 atoms Performance: 3.027 ns/day, 7.928 hours/ns, 35.036 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.013 | 28.013 | 28.013 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17136 | 0.17136 | 0.17136 | 0.0 | 0.60 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32529 | 0.32529 | 0.32529 | 0.0 | 1.14 Other | | 0.03269 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894542 ave 894542 max 894542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894542 Ave neighs/atom = 223.636 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.84755560052, Press = -4.03502993234794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12769.14 -12769.14 -12932.336 -12932.336 315.71476 315.71476 49062.77 49062.77 -146.28073 -146.28073 9000 -12773.305 -12773.305 -12932.937 -12932.937 308.81741 308.81741 49035.116 49035.116 388.50818 388.50818 Loop time of 26.2459 on 1 procs for 1000 steps with 4000 atoms Performance: 3.292 ns/day, 7.291 hours/ns, 38.101 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.728 | 25.728 | 25.728 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11006 | 0.11006 | 0.11006 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34714 | 0.34714 | 0.34714 | 0.0 | 1.32 Other | | 0.06042 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894384 ave 894384 max 894384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894384 Ave neighs/atom = 223.596 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.446478265922, Press = -1.97705438451678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12773.305 -12773.305 -12932.937 -12932.937 308.81741 308.81741 49035.116 49035.116 388.50818 388.50818 10000 -12771.647 -12771.647 -12930.415 -12930.415 307.14664 307.14664 48980.784 48980.784 1624.841 1624.841 Loop time of 26.7234 on 1 procs for 1000 steps with 4000 atoms Performance: 3.233 ns/day, 7.423 hours/ns, 37.420 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.355 | 26.355 | 26.355 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070554 | 0.070554 | 0.070554 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27732 | 0.27732 | 0.27732 | 0.0 | 1.04 Other | | 0.02017 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894748 ave 894748 max 894748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894748 Ave neighs/atom = 223.687 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.462171746947, Press = -2.33526587991377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12771.647 -12771.647 -12930.415 -12930.415 307.14664 307.14664 48980.784 48980.784 1624.841 1624.841 11000 -12772.551 -12772.551 -12932.731 -12932.731 309.88073 309.88073 48936.139 48936.139 2712.0668 2712.0668 Loop time of 26.598 on 1 procs for 1000 steps with 4000 atoms Performance: 3.248 ns/day, 7.388 hours/ns, 37.597 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.03 | 26.03 | 26.03 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070504 | 0.070504 | 0.070504 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43668 | 0.43668 | 0.43668 | 0.0 | 1.64 Other | | 0.06048 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895112 ave 895112 max 895112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895112 Ave neighs/atom = 223.778 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.151762856504, Press = -7.07970331539733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12772.551 -12772.551 -12932.731 -12932.731 309.88073 309.88073 48936.139 48936.139 2712.0668 2712.0668 12000 -12769.853 -12769.853 -12933.219 -12933.219 316.04227 316.04227 49019.615 49019.615 815.42804 815.42804 Loop time of 26.7333 on 1 procs for 1000 steps with 4000 atoms Performance: 3.232 ns/day, 7.426 hours/ns, 37.407 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.385 | 26.385 | 26.385 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071141 | 0.071141 | 0.071141 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23659 | 0.23659 | 0.23659 | 0.0 | 0.89 Other | | 0.04025 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895590 ave 895590 max 895590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895590 Ave neighs/atom = 223.898 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.2154590225, Press = -9.85653352336305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12769.853 -12769.853 -12933.219 -12933.219 316.04227 316.04227 49019.615 49019.615 815.42804 815.42804 13000 -12769.193 -12769.193 -12932.06 -12932.06 315.07562 315.07562 49036.315 49036.315 394.14349 394.14349 Loop time of 23.1407 on 1 procs for 1000 steps with 4000 atoms Performance: 3.734 ns/day, 6.428 hours/ns, 43.214 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.783 | 22.783 | 22.783 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10054 | 0.10054 | 0.10054 | 0.0 | 0.43 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23667 | 0.23667 | 0.23667 | 0.0 | 1.02 Other | | 0.02039 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894990 ave 894990 max 894990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894990 Ave neighs/atom = 223.748 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.269848439348, Press = -8.23835547445087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12769.193 -12769.193 -12932.06 -12932.06 315.07562 315.07562 49036.315 49036.315 394.14349 394.14349 14000 -12771.269 -12771.269 -12931.257 -12931.257 309.50876 309.50876 49038.58 49038.58 400.29849 400.29849 Loop time of 23.6966 on 1 procs for 1000 steps with 4000 atoms Performance: 3.646 ns/day, 6.582 hours/ns, 42.200 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.286 | 23.286 | 23.286 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09252 | 0.09252 | 0.09252 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23815 | 0.23815 | 0.23815 | 0.0 | 1.00 Other | | 0.07958 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894826 ave 894826 max 894826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894826 Ave neighs/atom = 223.707 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.431658804545, Press = -7.1697307347762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12771.269 -12771.269 -12931.257 -12931.257 309.50876 309.50876 49038.58 49038.58 400.29849 400.29849 15000 -12771.063 -12771.063 -12935.908 -12935.908 318.9042 318.9042 49033.83 49033.83 400.8889 400.8889 Loop time of 18.1531 on 1 procs for 1000 steps with 4000 atoms Performance: 4.760 ns/day, 5.043 hours/ns, 55.087 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.905 | 17.905 | 17.905 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071482 | 0.071482 | 0.071482 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15691 | 0.15691 | 0.15691 | 0.0 | 0.86 Other | | 0.02004 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894626 ave 894626 max 894626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894626 Ave neighs/atom = 223.656 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.509565723449, Press = -8.09197844622715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12771.063 -12771.063 -12935.908 -12935.908 318.9042 318.9042 49033.83 49033.83 400.8889 400.8889 16000 -12770.772 -12770.772 -12932.313 -12932.313 312.51131 312.51131 49061.18 49061.18 -195.05924 -195.05924 Loop time of 24.538 on 1 procs for 1000 steps with 4000 atoms Performance: 3.521 ns/day, 6.816 hours/ns, 40.753 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.131 | 24.131 | 24.131 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05014 | 0.05014 | 0.05014 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29654 | 0.29654 | 0.29654 | 0.0 | 1.21 Other | | 0.06025 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894690 ave 894690 max 894690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894690 Ave neighs/atom = 223.673 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.529205861328, Press = -10.0260692553376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12770.772 -12770.772 -12932.313 -12932.313 312.51131 312.51131 49061.18 49061.18 -195.05924 -195.05924 17000 -12772.296 -12772.296 -12930.254 -12930.254 305.58003 305.58003 49097.516 49097.516 -965.26536 -965.26536 Loop time of 26.1628 on 1 procs for 1000 steps with 4000 atoms Performance: 3.302 ns/day, 7.267 hours/ns, 38.222 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.734 | 25.734 | 25.734 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11052 | 0.11052 | 0.11052 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25785 | 0.25785 | 0.25785 | 0.0 | 0.99 Other | | 0.06002 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894392 ave 894392 max 894392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894392 Ave neighs/atom = 223.598 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.391891194108, Press = -8.78954773568046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12772.296 -12772.296 -12930.254 -12930.254 305.58003 305.58003 49097.516 49097.516 -965.26536 -965.26536 18000 -12770.361 -12770.361 -12931.085 -12931.085 310.93064 310.93064 49128.989 49128.989 -1567.0255 -1567.0255 Loop time of 25.1662 on 1 procs for 1000 steps with 4000 atoms Performance: 3.433 ns/day, 6.991 hours/ns, 39.736 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.799 | 24.799 | 24.799 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050063 | 0.050063 | 0.050063 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29709 | 0.29709 | 0.29709 | 0.0 | 1.18 Other | | 0.02032 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894260 ave 894260 max 894260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894260 Ave neighs/atom = 223.565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.384658327991, Press = -5.99203860777623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12770.361 -12770.361 -12931.085 -12931.085 310.93064 310.93064 49128.989 49128.989 -1567.0255 -1567.0255 19000 -12766.902 -12766.902 -12931.243 -12931.243 317.9284 317.9284 49113.823 49113.823 -1345.4279 -1345.4279 Loop time of 22.6304 on 1 procs for 1000 steps with 4000 atoms Performance: 3.818 ns/day, 6.286 hours/ns, 44.188 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.252 | 22.252 | 22.252 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070652 | 0.070652 | 0.070652 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27722 | 0.27722 | 0.27722 | 0.0 | 1.23 Other | | 0.03024 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894276 ave 894276 max 894276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894276 Ave neighs/atom = 223.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.339979563192, Press = -3.55923620672634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12766.902 -12766.902 -12931.243 -12931.243 317.9284 317.9284 49113.823 49113.823 -1345.4279 -1345.4279 20000 -12770.971 -12770.971 -12930.973 -12930.973 309.53544 309.53544 49088.238 49088.238 -772.28494 -772.28494 Loop time of 24.8879 on 1 procs for 1000 steps with 4000 atoms Performance: 3.472 ns/day, 6.913 hours/ns, 40.180 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.517 | 24.517 | 24.517 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070843 | 0.070843 | 0.070843 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27962 | 0.27962 | 0.27962 | 0.0 | 1.12 Other | | 0.02071 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894324 ave 894324 max 894324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894324 Ave neighs/atom = 223.581 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.408909609966, Press = -2.05978038694255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12770.971 -12770.971 -12930.973 -12930.973 309.53544 309.53544 49088.238 49088.238 -772.28494 -772.28494 21000 -12771.26 -12771.26 -12929.616 -12929.616 306.34975 306.34975 49063.36 49063.36 -167.76532 -167.76532 Loop time of 25.976 on 1 procs for 1000 steps with 4000 atoms Performance: 3.326 ns/day, 7.216 hours/ns, 38.497 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.421 | 25.421 | 25.421 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11998 | 0.11998 | 0.11998 | 0.0 | 0.46 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.38661 | 0.38661 | 0.38661 | 0.0 | 1.49 Other | | 0.04846 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894536 ave 894536 max 894536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894536 Ave neighs/atom = 223.634 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.334394534507, Press = -1.50582785906604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12771.26 -12771.26 -12929.616 -12929.616 306.34975 306.34975 49063.36 49063.36 -167.76532 -167.76532 22000 -12773.016 -12773.016 -12932.569 -12932.569 308.66615 308.66615 49048.083 49048.083 64.801786 64.801786 Loop time of 28.0297 on 1 procs for 1000 steps with 4000 atoms Performance: 3.082 ns/day, 7.786 hours/ns, 35.676 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.554 | 27.554 | 27.554 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070889 | 0.070889 | 0.070889 | 0.0 | 0.25 Output | 0.023638 | 0.023638 | 0.023638 | 0.0 | 0.08 Modify | 0.33139 | 0.33139 | 0.33139 | 0.0 | 1.18 Other | | 0.05027 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894612 ave 894612 max 894612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894612 Ave neighs/atom = 223.653 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.344752538693, Press = -2.66603742853647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12773.016 -12773.016 -12932.569 -12932.569 308.66615 308.66615 49048.083 49048.083 64.801786 64.801786 23000 -12767.815 -12767.815 -12931.759 -12931.759 317.15949 317.15949 49062.539 49062.539 -60.830776 -60.830776 Loop time of 28.9595 on 1 procs for 1000 steps with 4000 atoms Performance: 2.983 ns/day, 8.044 hours/ns, 34.531 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.316 | 28.316 | 28.316 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13064 | 0.13064 | 0.13064 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43275 | 0.43275 | 0.43275 | 0.0 | 1.49 Other | | 0.08045 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894776 ave 894776 max 894776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894776 Ave neighs/atom = 223.694 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.41248130488, Press = -3.16063543997234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12767.815 -12767.815 -12931.759 -12931.759 317.15949 317.15949 49062.539 49062.539 -60.830776 -60.830776 24000 -12768.037 -12768.037 -12932.649 -12932.649 318.45211 318.45211 49052.477 49052.477 60.07088 60.07088 Loop time of 28.4033 on 1 procs for 1000 steps with 4000 atoms Performance: 3.042 ns/day, 7.890 hours/ns, 35.207 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.923 | 27.923 | 27.923 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11068 | 0.11068 | 0.11068 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30949 | 0.30949 | 0.30949 | 0.0 | 1.09 Other | | 0.06043 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894704 ave 894704 max 894704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894704 Ave neighs/atom = 223.676 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.384040805733, Press = -2.57903821072712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12768.037 -12768.037 -12932.649 -12932.649 318.45211 318.45211 49052.477 49052.477 60.07088 60.07088 25000 -12767.579 -12767.579 -12930.836 -12930.836 315.83178 315.83178 49046.34 49046.34 297.49345 297.49345 Loop time of 28.0015 on 1 procs for 1000 steps with 4000 atoms Performance: 3.086 ns/day, 7.778 hours/ns, 35.712 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.603 | 27.603 | 27.603 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090695 | 0.090695 | 0.090695 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22757 | 0.22757 | 0.22757 | 0.0 | 0.81 Other | | 0.08047 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894724 ave 894724 max 894724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894724 Ave neighs/atom = 223.681 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.394786415503, Press = -2.8847520878322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12767.579 -12767.579 -12930.836 -12930.836 315.83178 315.83178 49046.34 49046.34 297.49345 297.49345 26000 -12771.074 -12771.074 -12933.386 -12933.386 314.00354 314.00354 49037.214 49037.214 485.35192 485.35192 Loop time of 28.82 on 1 procs for 1000 steps with 4000 atoms Performance: 2.998 ns/day, 8.006 hours/ns, 34.698 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.282 | 28.282 | 28.282 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13036 | 0.13036 | 0.13036 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34749 | 0.34749 | 0.34749 | 0.0 | 1.21 Other | | 0.06039 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894682 ave 894682 max 894682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894682 Ave neighs/atom = 223.671 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.434863569062, Press = -2.37144499178292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12771.074 -12771.074 -12933.386 -12933.386 314.00354 314.00354 49037.214 49037.214 485.35192 485.35192 27000 -12769.294 -12769.294 -12932.506 -12932.506 315.74459 315.74459 49013.367 49013.367 841.79611 841.79611 Loop time of 29.6231 on 1 procs for 1000 steps with 4000 atoms Performance: 2.917 ns/day, 8.229 hours/ns, 33.757 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.164 | 29.164 | 29.164 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091449 | 0.091449 | 0.091449 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32787 | 0.32787 | 0.32787 | 0.0 | 1.11 Other | | 0.04028 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894956 ave 894956 max 894956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894956 Ave neighs/atom = 223.739 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.467747843215, Press = -2.55207961422314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12769.294 -12769.294 -12932.506 -12932.506 315.74459 315.74459 49013.367 49013.367 841.79611 841.79611 28000 -12769.651 -12769.651 -12930.94 -12930.94 312.0256 312.0256 49005.435 49005.435 1181.1099 1181.1099 Loop time of 25.5869 on 1 procs for 1000 steps with 4000 atoms Performance: 3.377 ns/day, 7.107 hours/ns, 39.082 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.998 | 24.998 | 24.998 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17045 | 0.17045 | 0.17045 | 0.0 | 0.67 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39816 | 0.39816 | 0.39816 | 0.0 | 1.56 Other | | 0.02012 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894888 ave 894888 max 894888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894888 Ave neighs/atom = 223.722 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.495411751401, Press = -3.02817851690117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12769.651 -12769.651 -12930.94 -12930.94 312.0256 312.0256 49005.435 49005.435 1181.1099 1181.1099 29000 -12772.257 -12772.257 -12934.346 -12934.346 313.57106 313.57106 49010.148 49010.148 949.33578 949.33578 Loop time of 28.3828 on 1 procs for 1000 steps with 4000 atoms Performance: 3.044 ns/day, 7.884 hours/ns, 35.233 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.915 | 27.915 | 27.915 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13062 | 0.13062 | 0.13062 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29742 | 0.29742 | 0.29742 | 0.0 | 1.05 Other | | 0.04016 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895032 ave 895032 max 895032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895032 Ave neighs/atom = 223.758 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.518934653971, Press = -4.39694998593866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12772.257 -12772.257 -12934.346 -12934.346 313.57106 313.57106 49010.148 49010.148 949.33578 949.33578 30000 -12765.34 -12765.34 -12926.22 -12926.22 311.2329 311.2329 49068.494 49068.494 -112.35841 -112.35841 Loop time of 26.9226 on 1 procs for 1000 steps with 4000 atoms Performance: 3.209 ns/day, 7.478 hours/ns, 37.144 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.415 | 26.415 | 26.415 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11023 | 0.11023 | 0.11023 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35721 | 0.35721 | 0.35721 | 0.0 | 1.33 Other | | 0.04027 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894762 ave 894762 max 894762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894762 Ave neighs/atom = 223.69 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.600820989365, Press = -4.95415914608061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -12765.34 -12765.34 -12926.22 -12926.22 311.2329 311.2329 49068.494 49068.494 -112.35841 -112.35841 31000 -12769.517 -12769.517 -12931.054 -12931.054 312.50534 312.50534 49077.812 49077.812 -574.74263 -574.74263 Loop time of 26.9573 on 1 procs for 1000 steps with 4000 atoms Performance: 3.205 ns/day, 7.488 hours/ns, 37.096 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.408 | 26.408 | 26.408 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11059 | 0.11059 | 0.11059 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37783 | 0.37783 | 0.37783 | 0.0 | 1.40 Other | | 0.06045 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894392 ave 894392 max 894392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894392 Ave neighs/atom = 223.598 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.661441884587, Press = -3.44740231849151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -12769.517 -12769.517 -12931.054 -12931.054 312.50534 312.50534 49077.812 49077.812 -574.74263 -574.74263 32000 -12770.463 -12770.463 -12933.498 -12933.498 315.40254 315.40254 49086.438 49086.438 -670.09257 -670.09257 Loop time of 25.8102 on 1 procs for 1000 steps with 4000 atoms Performance: 3.348 ns/day, 7.169 hours/ns, 38.744 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.323 | 25.323 | 25.323 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09008 | 0.09008 | 0.09008 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37641 | 0.37641 | 0.37641 | 0.0 | 1.46 Other | | 0.02035 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894618 ave 894618 max 894618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894618 Ave neighs/atom = 223.655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.744183847438, Press = -2.71986693455912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -12770.463 -12770.463 -12933.498 -12933.498 315.40254 315.40254 49086.438 49086.438 -670.09257 -670.09257 33000 -12765.94 -12765.94 -12930.439 -12930.439 318.23498 318.23498 49126.476 49126.476 -1480.3859 -1480.3859 Loop time of 24.9688 on 1 procs for 1000 steps with 4000 atoms Performance: 3.460 ns/day, 6.936 hours/ns, 40.050 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.389 | 24.389 | 24.389 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16079 | 0.16079 | 0.16079 | 0.0 | 0.64 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35885 | 0.35885 | 0.35885 | 0.0 | 1.44 Other | | 0.06042 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894618 ave 894618 max 894618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894618 Ave neighs/atom = 223.655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.785401756397, Press = -2.04632451686961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -12765.94 -12765.94 -12930.439 -12930.439 318.23498 318.23498 49126.476 49126.476 -1480.3859 -1480.3859 34000 -12769.189 -12769.189 -12934.68 -12934.68 320.15363 320.15363 49110.439 49110.439 -1277.8838 -1277.8838 Loop time of 25.3148 on 1 procs for 1000 steps with 4000 atoms Performance: 3.413 ns/day, 7.032 hours/ns, 39.503 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.877 | 24.877 | 24.877 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090609 | 0.090609 | 0.090609 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26656 | 0.26656 | 0.26656 | 0.0 | 1.05 Other | | 0.08031 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894138 ave 894138 max 894138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894138 Ave neighs/atom = 223.535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.775019899823, Press = -0.932289368225438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -12769.189 -12769.189 -12934.68 -12934.68 320.15363 320.15363 49110.439 49110.439 -1277.8838 -1277.8838 35000 -12771.981 -12771.981 -12932.633 -12932.633 310.79118 310.79118 49073.433 49073.433 -443.4556 -443.4556 Loop time of 23.3699 on 1 procs for 1000 steps with 4000 atoms Performance: 3.697 ns/day, 6.492 hours/ns, 42.790 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.062 | 23.062 | 23.062 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050173 | 0.050173 | 0.050173 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23735 | 0.23735 | 0.23735 | 0.0 | 1.02 Other | | 0.02011 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894398 ave 894398 max 894398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894398 Ave neighs/atom = 223.6 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.79943632623, Press = -0.0631980664304252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -12771.981 -12771.981 -12932.633 -12932.633 310.79118 310.79118 49073.433 49073.433 -443.4556 -443.4556 36000 -12765.434 -12765.434 -12931.251 -12931.251 320.78471 320.78471 49041.996 49041.996 435.37306 435.37306 Loop time of 22.6323 on 1 procs for 1000 steps with 4000 atoms Performance: 3.818 ns/day, 6.287 hours/ns, 44.185 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.305 | 22.305 | 22.305 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050025 | 0.050025 | 0.050025 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25695 | 0.25695 | 0.25695 | 0.0 | 1.14 Other | | 0.02042 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894494 ave 894494 max 894494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894494 Ave neighs/atom = 223.624 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.880004245181, Press = -0.651337507876386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -12765.434 -12765.434 -12931.251 -12931.251 320.78471 320.78471 49041.996 49041.996 435.37306 435.37306 37000 -12770.24 -12770.24 -12929.267 -12929.267 307.65031 307.65031 49033.898 49033.898 629.15307 629.15307 Loop time of 23.8165 on 1 procs for 1000 steps with 4000 atoms Performance: 3.628 ns/day, 6.616 hours/ns, 41.988 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.468 | 23.468 | 23.468 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1105 | 0.1105 | 0.1105 | 0.0 | 0.46 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21805 | 0.21805 | 0.21805 | 0.0 | 0.92 Other | | 0.02034 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894578 ave 894578 max 894578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894578 Ave neighs/atom = 223.644 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.911561936069, Press = -1.25926905023835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -12770.24 -12770.24 -12929.267 -12929.267 307.65031 307.65031 49033.898 49033.898 629.15307 629.15307 38000 -12765.208 -12765.208 -12929.545 -12929.545 317.92259 317.92259 49033.329 49033.329 647.268 647.268 Loop time of 25.4253 on 1 procs for 1000 steps with 4000 atoms Performance: 3.398 ns/day, 7.063 hours/ns, 39.331 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.904 | 24.904 | 24.904 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10997 | 0.10997 | 0.10997 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37081 | 0.37081 | 0.37081 | 0.0 | 1.46 Other | | 0.0403 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894670 ave 894670 max 894670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894670 Ave neighs/atom = 223.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.995043868947, Press = -1.53272203575435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -12765.208 -12765.208 -12929.545 -12929.545 317.92259 317.92259 49033.329 49033.329 647.268 647.268 39000 -12768.912 -12768.912 -12931.538 -12931.538 314.61104 314.61104 49035.567 49035.567 398.66973 398.66973 Loop time of 24.6187 on 1 procs for 1000 steps with 4000 atoms Performance: 3.510 ns/day, 6.839 hours/ns, 40.620 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.353 | 24.353 | 24.353 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089919 | 0.089919 | 0.089919 | 0.0 | 0.37 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.15584 | 0.15584 | 0.15584 | 0.0 | 0.63 Other | | 0.01997 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894626 ave 894626 max 894626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894626 Ave neighs/atom = 223.656 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.97180015389, Press = -1.47004503955883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -12768.912 -12768.912 -12931.538 -12931.538 314.61104 314.61104 49035.567 49035.567 398.66973 398.66973 40000 -12769.983 -12769.983 -12933.299 -12933.299 315.94469 315.94469 49038.667 49038.667 303.42746 303.42746 Loop time of 23.5956 on 1 procs for 1000 steps with 4000 atoms Performance: 3.662 ns/day, 6.554 hours/ns, 42.381 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.149 | 23.149 | 23.149 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17029 | 0.17029 | 0.17029 | 0.0 | 0.72 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21604 | 0.21604 | 0.21604 | 0.0 | 0.92 Other | | 0.06049 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894702 ave 894702 max 894702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894702 Ave neighs/atom = 223.675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.959511655432, Press = -1.77396516520287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -12769.983 -12769.983 -12933.299 -12933.299 315.94469 315.94469 49038.667 49038.667 303.42746 303.42746 41000 -12774.673 -12774.673 -12933.836 -12933.836 307.91134 307.91134 49017.205 49017.205 628.52732 628.52732 Loop time of 25.546 on 1 procs for 1000 steps with 4000 atoms Performance: 3.382 ns/day, 7.096 hours/ns, 39.145 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.117 | 25.117 | 25.117 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070536 | 0.070536 | 0.070536 | 0.0 | 0.28 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.25825 | 0.25825 | 0.25825 | 0.0 | 1.01 Other | | 0.1003 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894800 ave 894800 max 894800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894800 Ave neighs/atom = 223.7 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.914683336008, Press = -2.04813325716261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -12774.673 -12774.673 -12933.836 -12933.836 307.91134 307.91134 49017.205 49017.205 628.52732 628.52732 42000 -12769.185 -12769.185 -12932.26 -12932.26 315.48073 315.48073 49048.276 49048.276 166.35415 166.35415 Loop time of 23.0401 on 1 procs for 1000 steps with 4000 atoms Performance: 3.750 ns/day, 6.400 hours/ns, 43.403 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.581 | 22.581 | 22.581 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13061 | 0.13061 | 0.13061 | 0.0 | 0.57 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.30789 | 0.30789 | 0.30789 | 0.0 | 1.34 Other | | 0.02057 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894826 ave 894826 max 894826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894826 Ave neighs/atom = 223.707 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.912897973392, Press = -2.93914846948323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -12769.185 -12769.185 -12932.26 -12932.26 315.48073 315.48073 49048.276 49048.276 166.35415 166.35415 43000 -12771.386 -12771.386 -12932.309 -12932.309 311.31619 311.31619 49080.48 49080.48 -634.28723 -634.28723 Loop time of 24.0936 on 1 procs for 1000 steps with 4000 atoms Performance: 3.586 ns/day, 6.693 hours/ns, 41.505 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.745 | 23.745 | 23.745 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07029 | 0.07029 | 0.07029 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23771 | 0.23771 | 0.23771 | 0.0 | 0.99 Other | | 0.04034 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894696 ave 894696 max 894696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894696 Ave neighs/atom = 223.674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.888765817826, Press = -3.11926572865326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -12771.386 -12771.386 -12932.309 -12932.309 311.31619 311.31619 49080.48 49080.48 -634.28723 -634.28723 44000 -12768.76 -12768.76 -12929.743 -12929.743 311.43423 311.43423 49108.247 49108.247 -1055.3993 -1055.3993 Loop time of 19.7403 on 1 procs for 1000 steps with 4000 atoms Performance: 4.377 ns/day, 5.483 hours/ns, 50.658 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.454 | 19.454 | 19.454 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069879 | 0.069879 | 0.069879 | 0.0 | 0.35 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19642 | 0.19642 | 0.19642 | 0.0 | 1.00 Other | | 0.02019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894408 ave 894408 max 894408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894408 Ave neighs/atom = 223.602 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.891848235678, Press = -2.47742591124915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -12768.76 -12768.76 -12929.743 -12929.743 311.43423 311.43423 49108.247 49108.247 -1055.3993 -1055.3993 45000 -12771.264 -12771.264 -12934.168 -12934.168 315.14751 315.14751 49091.095 49091.095 -891.52457 -891.52457 Loop time of 23.1295 on 1 procs for 1000 steps with 4000 atoms Performance: 3.735 ns/day, 6.425 hours/ns, 43.235 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.761 | 22.761 | 22.761 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11028 | 0.11028 | 0.11028 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23794 | 0.23794 | 0.23794 | 0.0 | 1.03 Other | | 0.02025 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894178 ave 894178 max 894178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894178 Ave neighs/atom = 223.544 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.914233229254, Press = -1.72379115189085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -12771.264 -12771.264 -12934.168 -12934.168 315.14751 315.14751 49091.095 49091.095 -891.52457 -891.52457 46000 -12766.308 -12766.308 -12930.993 -12930.993 318.59536 318.59536 49090.511 49090.511 -638.67058 -638.67058 Loop time of 21.9618 on 1 procs for 1000 steps with 4000 atoms Performance: 3.934 ns/day, 6.101 hours/ns, 45.534 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.633 | 21.633 | 21.633 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13109 | 0.13109 | 0.13109 | 0.0 | 0.60 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.17743 | 0.17743 | 0.17743 | 0.0 | 0.81 Other | | 0.02037 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894334 ave 894334 max 894334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894334 Ave neighs/atom = 223.583 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.958214831523, Press = -1.32778424284886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -12766.308 -12766.308 -12930.993 -12930.993 318.59536 318.59536 49090.511 49090.511 -638.67058 -638.67058 47000 -12776.164 -12776.164 -12933.536 -12933.536 304.44667 304.44667 49068.86 49068.86 -427.70943 -427.70943 Loop time of 20.1108 on 1 procs for 1000 steps with 4000 atoms Performance: 4.296 ns/day, 5.586 hours/ns, 49.724 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.763 | 19.763 | 19.763 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070248 | 0.070248 | 0.070248 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25765 | 0.25765 | 0.25765 | 0.0 | 1.28 Other | | 0.02017 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894338 ave 894338 max 894338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894338 Ave neighs/atom = 223.584 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.931917757186, Press = -0.961906895820417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -12776.164 -12776.164 -12933.536 -12933.536 304.44667 304.44667 49068.86 49068.86 -427.70943 -427.70943 48000 -12769.59 -12769.59 -12932.799 -12932.799 315.73896 315.73896 49074.054 49074.054 -310.35853 -310.35853 Loop time of 20.754 on 1 procs for 1000 steps with 4000 atoms Performance: 4.163 ns/day, 5.765 hours/ns, 48.184 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.366 | 20.366 | 20.366 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09042 | 0.09042 | 0.09042 | 0.0 | 0.44 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27745 | 0.27745 | 0.27745 | 0.0 | 1.34 Other | | 0.0203 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894458 ave 894458 max 894458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894458 Ave neighs/atom = 223.614 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.9147131019, Press = -0.682914093484254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -12769.59 -12769.59 -12932.799 -12932.799 315.73896 315.73896 49074.054 49074.054 -310.35853 -310.35853 49000 -12770.293 -12770.293 -12931.695 -12931.695 312.24375 312.24375 49031.312 49031.312 594.23585 594.23585 Loop time of 22.6773 on 1 procs for 1000 steps with 4000 atoms Performance: 3.810 ns/day, 6.299 hours/ns, 44.097 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.19 | 22.19 | 22.19 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11031 | 0.11031 | 0.11031 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33673 | 0.33673 | 0.33673 | 0.0 | 1.48 Other | | 0.04043 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894640 ave 894640 max 894640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894640 Ave neighs/atom = 223.66 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.889485392518, Press = -0.111155561532384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -12770.293 -12770.293 -12931.695 -12931.695 312.24375 312.24375 49031.312 49031.312 594.23585 594.23585 50000 -12774.658 -12774.658 -12931.953 -12931.953 304.29696 304.29696 48993.652 48993.652 1335.2173 1335.2173 Loop time of 22.6472 on 1 procs for 1000 steps with 4000 atoms Performance: 3.815 ns/day, 6.291 hours/ns, 44.155 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.138 | 22.138 | 22.138 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12993 | 0.12993 | 0.12993 | 0.0 | 0.57 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35915 | 0.35915 | 0.35915 | 0.0 | 1.59 Other | | 0.02031 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894704 ave 894704 max 894704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894704 Ave neighs/atom = 223.676 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.886295358324, Press = -0.569265540307792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -12774.658 -12774.658 -12931.953 -12931.953 304.29696 304.29696 48993.652 48993.652 1335.2173 1335.2173 51000 -12773.093 -12773.093 -12933.033 -12933.033 309.41516 309.41516 48999.209 48999.209 1347.3399 1347.3399 Loop time of 22.5688 on 1 procs for 1000 steps with 4000 atoms Performance: 3.828 ns/day, 6.269 hours/ns, 44.309 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.179 | 22.179 | 22.179 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071277 | 0.071277 | 0.071277 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25789 | 0.25789 | 0.25789 | 0.0 | 1.14 Other | | 0.06036 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895134 ave 895134 max 895134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895134 Ave neighs/atom = 223.784 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.876095687947, Press = -1.08087036869764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -12773.093 -12773.093 -12933.033 -12933.033 309.41516 309.41516 48999.209 48999.209 1347.3399 1347.3399 52000 -12767.123 -12767.123 -12934.872 -12934.872 324.52197 324.52197 49014.148 49014.148 1030.0813 1030.0813 Loop time of 20.9079 on 1 procs for 1000 steps with 4000 atoms Performance: 4.132 ns/day, 5.808 hours/ns, 47.829 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.599 | 20.599 | 20.599 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090214 | 0.090214 | 0.090214 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19777 | 0.19777 | 0.19777 | 0.0 | 0.95 Other | | 0.02039 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894928 ave 894928 max 894928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894928 Ave neighs/atom = 223.732 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.864806170292, Press = -1.3786316622356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -12767.123 -12767.123 -12934.872 -12934.872 324.52197 324.52197 49014.148 49014.148 1030.0813 1030.0813 53000 -12771.801 -12771.801 -12935.589 -12935.589 316.86017 316.86017 49013.669 49013.669 952.49365 952.49365 Loop time of 21.3451 on 1 procs for 1000 steps with 4000 atoms Performance: 4.048 ns/day, 5.929 hours/ns, 46.849 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.975 | 20.975 | 20.975 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070733 | 0.070733 | 0.070733 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27858 | 0.27858 | 0.27858 | 0.0 | 1.31 Other | | 0.02028 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894948 ave 894948 max 894948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894948 Ave neighs/atom = 223.737 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.869978961157, Press = -1.61311482952447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -12771.801 -12771.801 -12935.589 -12935.589 316.86017 316.86017 49013.669 49013.669 952.49365 952.49365 54000 -12768.054 -12768.054 -12930.564 -12930.564 314.38636 314.38636 49035.919 49035.919 494.27553 494.27553 Loop time of 23.7236 on 1 procs for 1000 steps with 4000 atoms Performance: 3.642 ns/day, 6.590 hours/ns, 42.152 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.296 | 23.296 | 23.296 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088187 | 0.088187 | 0.088187 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29861 | 0.29861 | 0.29861 | 0.0 | 1.26 Other | | 0.04049 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894998 ave 894998 max 894998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894998 Ave neighs/atom = 223.75 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.853323714339, Press = -1.97631525789976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -12768.054 -12768.054 -12930.564 -12930.564 314.38636 314.38636 49035.919 49035.919 494.27553 494.27553 55000 -12775.162 -12775.162 -12934.121 -12934.121 307.5168 307.5168 49066.721 49066.721 -299.82486 -299.82486 Loop time of 21.0307 on 1 procs for 1000 steps with 4000 atoms Performance: 4.108 ns/day, 5.842 hours/ns, 47.549 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.681 | 20.681 | 20.681 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050409 | 0.050409 | 0.050409 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.27845 | 0.27845 | 0.27845 | 0.0 | 1.32 Other | | 0.02043 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894684 ave 894684 max 894684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894684 Ave neighs/atom = 223.671 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.839357804501, Press = -2.25073490760855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -12775.162 -12775.162 -12934.121 -12934.121 307.5168 307.5168 49066.721 49066.721 -299.82486 -299.82486 56000 -12770.077 -12770.077 -12929.921 -12929.921 309.2277 309.2277 49115.261 49115.261 -1190.3538 -1190.3538 Loop time of 21.1108 on 1 procs for 1000 steps with 4000 atoms Performance: 4.093 ns/day, 5.864 hours/ns, 47.369 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.597 | 20.597 | 20.597 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10052 | 0.10052 | 0.10052 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39246 | 0.39246 | 0.39246 | 0.0 | 1.86 Other | | 0.02039 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894716 ave 894716 max 894716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894716 Ave neighs/atom = 223.679 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.821447932982, Press = -2.09443249245579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -12770.077 -12770.077 -12929.921 -12929.921 309.2277 309.2277 49115.261 49115.261 -1190.3538 -1190.3538 57000 -12773.192 -12773.192 -12935.151 -12935.151 313.32029 313.32029 49146.436 49146.436 -2213.0277 -2213.0277 Loop time of 22.4167 on 1 procs for 1000 steps with 4000 atoms Performance: 3.854 ns/day, 6.227 hours/ns, 44.610 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.128 | 22.128 | 22.128 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070476 | 0.070476 | 0.070476 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19797 | 0.19797 | 0.19797 | 0.0 | 0.88 Other | | 0.02029 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894170 ave 894170 max 894170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894170 Ave neighs/atom = 223.542 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.79501958851, Press = -1.54073074452354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -12773.192 -12773.192 -12935.151 -12935.151 313.32029 313.32029 49146.436 49146.436 -2213.0277 -2213.0277 58000 -12767.856 -12767.856 -12932.022 -12932.022 317.58954 317.58954 49107.202 49107.202 -1150.0057 -1150.0057 Loop time of 22.2539 on 1 procs for 1000 steps with 4000 atoms Performance: 3.882 ns/day, 6.182 hours/ns, 44.936 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.945 | 21.945 | 21.945 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070456 | 0.070456 | 0.070456 | 0.0 | 0.32 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.21782 | 0.21782 | 0.21782 | 0.0 | 0.98 Other | | 0.02027 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 893956 ave 893956 max 893956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 893956 Ave neighs/atom = 223.489 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.796059889543, Press = -1.04360844415723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -12767.856 -12767.856 -12932.022 -12932.022 317.58954 317.58954 49107.202 49107.202 -1150.0057 -1150.0057 59000 -12770.527 -12770.527 -12931.391 -12931.391 311.20113 311.20113 49078.783 49078.783 -396.48477 -396.48477 Loop time of 19.9633 on 1 procs for 1000 steps with 4000 atoms Performance: 4.328 ns/day, 5.545 hours/ns, 50.092 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.533 | 19.533 | 19.533 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10986 | 0.10986 | 0.10986 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.29997 | 0.29997 | 0.29997 | 0.0 | 1.50 Other | | 0.02016 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894068 ave 894068 max 894068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894068 Ave neighs/atom = 223.517 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.805801921294, Press = -0.885974816347371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -12770.527 -12770.527 -12931.391 -12931.391 311.20113 311.20113 49078.783 49078.783 -396.48477 -396.48477 60000 -12766.492 -12766.492 -12929.143 -12929.143 314.65864 314.65864 49070.461 49070.461 -148.5418 -148.5418 Loop time of 19.9047 on 1 procs for 1000 steps with 4000 atoms Performance: 4.341 ns/day, 5.529 hours/ns, 50.239 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.511 | 19.511 | 19.511 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12326 | 0.12326 | 0.12326 | 0.0 | 0.62 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25034 | 0.25034 | 0.25034 | 0.0 | 1.26 Other | | 0.02047 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894416 ave 894416 max 894416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894416 Ave neighs/atom = 223.604 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.807021703543, Press = -0.812128636084883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -12766.492 -12766.492 -12929.143 -12929.143 314.65864 314.65864 49070.461 49070.461 -148.5418 -148.5418 61000 -12771.037 -12771.037 -12932.143 -12932.143 311.67113 311.67113 49054.948 49054.948 49.654891 49.654891 Loop time of 21.0291 on 1 procs for 1000 steps with 4000 atoms Performance: 4.109 ns/day, 5.841 hours/ns, 47.553 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.661 | 20.661 | 20.661 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070104 | 0.070104 | 0.070104 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25768 | 0.25768 | 0.25768 | 0.0 | 1.23 Other | | 0.04021 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894420 ave 894420 max 894420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894420 Ave neighs/atom = 223.605 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.839505492318, Press = -0.664062681282617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -12771.037 -12771.037 -12932.143 -12932.143 311.67113 311.67113 49054.948 49054.948 49.654891 49.654891 62000 -12763.908 -12763.908 -12930.317 -12930.317 321.93003 321.93003 49022.733 49022.733 956.10151 956.10151 Loop time of 20.6122 on 1 procs for 1000 steps with 4000 atoms Performance: 4.192 ns/day, 5.726 hours/ns, 48.515 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.264 | 20.264 | 20.264 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06033 | 0.06033 | 0.06033 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22755 | 0.22755 | 0.22755 | 0.0 | 1.10 Other | | 0.06044 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894782 ave 894782 max 894782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894782 Ave neighs/atom = 223.696 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.871610736699, Press = -0.245006640548206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -12763.908 -12763.908 -12930.317 -12930.317 321.93003 321.93003 49022.733 49022.733 956.10151 956.10151 63000 -12770.05 -12770.05 -12931.866 -12931.866 313.04294 313.04294 48998.889 48998.889 1340.8207 1340.8207 Loop time of 18.8605 on 1 procs for 1000 steps with 4000 atoms Performance: 4.581 ns/day, 5.239 hours/ns, 53.021 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.492 | 18.492 | 18.492 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073246 | 0.073246 | 0.073246 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27492 | 0.27492 | 0.27492 | 0.0 | 1.46 Other | | 0.02022 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894846 ave 894846 max 894846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894846 Ave neighs/atom = 223.712 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.892398923581, Press = -0.744643059767633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -12770.05 -12770.05 -12931.866 -12931.866 313.04294 313.04294 48998.889 48998.889 1340.8207 1340.8207 64000 -12769.077 -12769.077 -12931.937 -12931.937 315.06215 315.06215 48984.955 48984.955 1731.3487 1731.3487 Loop time of 17.5765 on 1 procs for 1000 steps with 4000 atoms Performance: 4.916 ns/day, 4.882 hours/ns, 56.894 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.282 | 17.282 | 17.282 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051163 | 0.051163 | 0.051163 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22286 | 0.22286 | 0.22286 | 0.0 | 1.27 Other | | 0.02024 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895064 ave 895064 max 895064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895064 Ave neighs/atom = 223.766 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.900362602538, Press = -1.29561870636283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -12769.077 -12769.077 -12931.937 -12931.937 315.06215 315.06215 48984.955 48984.955 1731.3487 1731.3487 65000 -12770.513 -12770.513 -12931.892 -12931.892 312.19889 312.19889 49017.571 49017.571 869.03764 869.03764 Loop time of 21.6523 on 1 procs for 1000 steps with 4000 atoms Performance: 3.990 ns/day, 6.015 hours/ns, 46.185 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.284 | 21.284 | 21.284 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11028 | 0.11028 | 0.11028 | 0.0 | 0.51 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2378 | 0.2378 | 0.2378 | 0.0 | 1.10 Other | | 0.02015 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895130 ave 895130 max 895130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895130 Ave neighs/atom = 223.782 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.899487910698, Press = -1.57391012581887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -12770.513 -12770.513 -12931.892 -12931.892 312.19889 312.19889 49017.571 49017.571 869.03764 869.03764 66000 -12766.452 -12766.452 -12928.167 -12928.167 312.84924 312.84924 49057.487 49057.487 51.173003 51.173003 Loop time of 17.5484 on 1 procs for 1000 steps with 4000 atoms Performance: 4.924 ns/day, 4.875 hours/ns, 56.985 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.261 | 17.261 | 17.261 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049913 | 0.049913 | 0.049913 | 0.0 | 0.28 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.21653 | 0.21653 | 0.21653 | 0.0 | 1.23 Other | | 0.02053 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894896 ave 894896 max 894896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894896 Ave neighs/atom = 223.724 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.92359040517, Press = -1.31294076696907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -12766.452 -12766.452 -12928.167 -12928.167 312.84924 312.84924 49057.487 49057.487 51.173003 51.173003 67000 -12776.774 -12776.774 -12933.35 -12933.35 302.90597 302.90597 49055.163 49055.163 -179.25277 -179.25277 Loop time of 18.4903 on 1 procs for 1000 steps with 4000 atoms Performance: 4.673 ns/day, 5.136 hours/ns, 54.082 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.141 | 18.141 | 18.141 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069766 | 0.069766 | 0.069766 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25915 | 0.25915 | 0.25915 | 0.0 | 1.40 Other | | 0.02028 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894556 ave 894556 max 894556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894556 Ave neighs/atom = 223.639 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.901843641301, Press = -1.12927734206783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -12776.774 -12776.774 -12933.35 -12933.35 302.90597 302.90597 49055.163 49055.163 -179.25277 -179.25277 68000 -12772.765 -12772.765 -12932.643 -12932.643 309.29368 309.29368 49063.678 49063.678 -330.22047 -330.22047 Loop time of 17.5632 on 1 procs for 1000 steps with 4000 atoms Performance: 4.919 ns/day, 4.879 hours/ns, 56.937 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.256 | 17.256 | 17.256 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070204 | 0.070204 | 0.070204 | 0.0 | 0.40 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.21698 | 0.21698 | 0.21698 | 0.0 | 1.24 Other | | 0.02014 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894686 ave 894686 max 894686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894686 Ave neighs/atom = 223.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.892150342308, Press = -1.15293002813401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -12772.765 -12772.765 -12932.643 -12932.643 309.29368 309.29368 49063.678 49063.678 -330.22047 -330.22047 69000 -12770.936 -12770.936 -12933.324 -12933.324 314.15011 314.15011 49084.213 49084.213 -687.8232 -687.8232 Loop time of 20.7749 on 1 procs for 1000 steps with 4000 atoms Performance: 4.159 ns/day, 5.771 hours/ns, 48.135 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.331 | 20.331 | 20.331 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12983 | 0.12983 | 0.12983 | 0.0 | 0.62 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29381 | 0.29381 | 0.29381 | 0.0 | 1.41 Other | | 0.02009 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894472 ave 894472 max 894472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894472 Ave neighs/atom = 223.618 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.899233287208, Press = -1.00262338982424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -12770.936 -12770.936 -12933.324 -12933.324 314.15011 314.15011 49084.213 49084.213 -687.8232 -687.8232 70000 -12774.833 -12774.833 -12937.6 -12937.6 314.88363 314.88363 49086.478 49086.478 -857.04286 -857.04286 Loop time of 19.211 on 1 procs for 1000 steps with 4000 atoms Performance: 4.497 ns/day, 5.336 hours/ns, 52.053 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.902 | 18.902 | 18.902 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070192 | 0.070192 | 0.070192 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21805 | 0.21805 | 0.21805 | 0.0 | 1.14 Other | | 0.02045 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894508 ave 894508 max 894508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894508 Ave neighs/atom = 223.627 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.907586116566, Press = -0.450243015967744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -12774.833 -12774.833 -12937.6 -12937.6 314.88363 314.88363 49086.478 49086.478 -857.04286 -857.04286 71000 -12769.641 -12769.641 -12931.065 -12931.065 312.28621 312.28621 49067.434 49067.434 -250.59129 -250.59129 Loop time of 19.7583 on 1 procs for 1000 steps with 4000 atoms Performance: 4.373 ns/day, 5.488 hours/ns, 50.612 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.457 | 19.457 | 19.457 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063829 | 0.063829 | 0.063829 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19743 | 0.19743 | 0.19743 | 0.0 | 1.00 Other | | 0.04021 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894636 ave 894636 max 894636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894636 Ave neighs/atom = 223.659 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.881264090688, Press = 0.0535949709027011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -12769.641 -12769.641 -12931.065 -12931.065 312.28621 312.28621 49067.434 49067.434 -250.59129 -250.59129 72000 -12775.341 -12775.341 -12933.637 -12933.637 306.23374 306.23374 49020.903 49020.903 550.14835 550.14835 Loop time of 19.6601 on 1 procs for 1000 steps with 4000 atoms Performance: 4.395 ns/day, 5.461 hours/ns, 50.865 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.273 | 19.273 | 19.273 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049824 | 0.049824 | 0.049824 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2768 | 0.2768 | 0.2768 | 0.0 | 1.41 Other | | 0.0602 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894636 ave 894636 max 894636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894636 Ave neighs/atom = 223.659 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.870845535583, Press = -0.259290495952486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -12775.341 -12775.341 -12933.637 -12933.637 306.23374 306.23374 49020.903 49020.903 550.14835 550.14835 73000 -12769.53 -12769.53 -12934.595 -12934.595 319.32813 319.32813 49019.461 49019.461 796.00382 796.00382 Loop time of 19.5952 on 1 procs for 1000 steps with 4000 atoms Performance: 4.409 ns/day, 5.443 hours/ns, 51.033 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.207 | 19.207 | 19.207 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11033 | 0.11033 | 0.11033 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23732 | 0.23732 | 0.23732 | 0.0 | 1.21 Other | | 0.04032 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894876 ave 894876 max 894876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894876 Ave neighs/atom = 223.719 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.865526418733, Press = -0.700968668389834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -12769.53 -12769.53 -12934.595 -12934.595 319.32813 319.32813 49019.461 49019.461 796.00382 796.00382 74000 -12778.877 -12778.877 -12936.604 -12936.604 305.13334 305.13334 49018.449 49018.449 488.73945 488.73945 Loop time of 20.4159 on 1 procs for 1000 steps with 4000 atoms Performance: 4.232 ns/day, 5.671 hours/ns, 48.981 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.068 | 20.068 | 20.068 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069809 | 0.069809 | 0.069809 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23747 | 0.23747 | 0.23747 | 0.0 | 1.16 Other | | 0.04018 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895002 ave 895002 max 895002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895002 Ave neighs/atom = 223.75 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.842252252259, Press = -0.987549102008825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -12778.877 -12778.877 -12936.604 -12936.604 305.13334 305.13334 49018.449 49018.449 488.73945 488.73945 75000 -12767.257 -12767.257 -12934.794 -12934.794 324.1122 324.1122 49049.809 49049.809 179.26637 179.26637 Loop time of 23.6613 on 1 procs for 1000 steps with 4000 atoms Performance: 3.652 ns/day, 6.573 hours/ns, 42.263 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.295 | 23.295 | 23.295 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072017 | 0.072017 | 0.072017 | 0.0 | 0.30 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.27262 | 0.27262 | 0.27262 | 0.0 | 1.15 Other | | 0.02183 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894890 ave 894890 max 894890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894890 Ave neighs/atom = 223.722 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.840511586919, Press = -1.16010094056877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -12767.257 -12767.257 -12934.794 -12934.794 324.1122 324.1122 49049.809 49049.809 179.26637 179.26637 76000 -12768.76 -12768.76 -12933.307 -12933.307 318.32753 318.32753 49070.227 49070.227 -216.1 -216.1 Loop time of 26.0455 on 1 procs for 1000 steps with 4000 atoms Performance: 3.317 ns/day, 7.235 hours/ns, 38.394 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.533 | 25.533 | 25.533 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13199 | 0.13199 | 0.13199 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3402 | 0.3402 | 0.3402 | 0.0 | 1.31 Other | | 0.04073 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894798 ave 894798 max 894798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894798 Ave neighs/atom = 223.7 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.850077780994, Press = -1.24491787727787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -12768.76 -12768.76 -12933.307 -12933.307 318.32753 318.32753 49070.227 49070.227 -216.1 -216.1 77000 -12767.809 -12767.809 -12928.346 -12928.346 310.56852 310.56852 49092.4 49092.4 -735.72884 -735.72884 Loop time of 25.8831 on 1 procs for 1000 steps with 4000 atoms Performance: 3.338 ns/day, 7.190 hours/ns, 38.635 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.495 | 25.495 | 25.495 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092342 | 0.092342 | 0.092342 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27455 | 0.27455 | 0.27455 | 0.0 | 1.06 Other | | 0.02113 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894610 ave 894610 max 894610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894610 Ave neighs/atom = 223.653 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.889266041767, Press = -1.14564710539863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -12767.809 -12767.809 -12928.346 -12928.346 310.56852 310.56852 49092.4 49092.4 -735.72884 -735.72884 78000 -12770.742 -12770.742 -12934.259 -12934.259 316.33421 316.33421 49114.674 49114.674 -1389.2346 -1389.2346 Loop time of 24.2201 on 1 procs for 1000 steps with 4000 atoms Performance: 3.567 ns/day, 6.728 hours/ns, 41.288 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.785 | 23.785 | 23.785 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092629 | 0.092629 | 0.092629 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30203 | 0.30203 | 0.30203 | 0.0 | 1.25 Other | | 0.04078 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894280 ave 894280 max 894280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894280 Ave neighs/atom = 223.57 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.908721228099, Press = -1.04674245098815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -12770.742 -12770.742 -12934.259 -12934.259 316.33421 316.33421 49114.674 49114.674 -1389.2346 -1389.2346 79000 -12762.024 -12762.024 -12931.059 -12931.059 327.01025 327.01025 49136.203 49136.203 -1630.5867 -1630.5867 Loop time of 22.6479 on 1 procs for 1000 steps with 4000 atoms Performance: 3.815 ns/day, 6.291 hours/ns, 44.154 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.215 | 22.215 | 22.215 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10965 | 0.10965 | 0.10965 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30197 | 0.30197 | 0.30197 | 0.0 | 1.33 Other | | 0.0209 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894274 ave 894274 max 894274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894274 Ave neighs/atom = 223.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.931340929547, Press = -0.494760185031192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -12762.024 -12762.024 -12931.059 -12931.059 327.01025 327.01025 49136.203 49136.203 -1630.5867 -1630.5867 80000 -12771.785 -12771.785 -12930.621 -12930.621 307.27969 307.27969 49086.49 49086.49 -688.12792 -688.12792 Loop time of 20.9029 on 1 procs for 1000 steps with 4000 atoms Performance: 4.133 ns/day, 5.806 hours/ns, 47.840 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.647 | 20.647 | 20.647 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052476 | 0.052476 | 0.052476 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18211 | 0.18211 | 0.18211 | 0.0 | 0.87 Other | | 0.02093 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 893996 ave 893996 max 893996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 893996 Ave neighs/atom = 223.499 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.94784329138, Press = -0.311016636790202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -12771.785 -12771.785 -12930.621 -12930.621 307.27969 307.27969 49086.49 49086.49 -688.12792 -688.12792 81000 -12769.658 -12769.658 -12931.761 -12931.761 313.59905 313.59905 49061.035 49061.035 58.512132 58.512132 Loop time of 22.425 on 1 procs for 1000 steps with 4000 atoms Performance: 3.853 ns/day, 6.229 hours/ns, 44.593 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.051 | 22.051 | 22.051 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052112 | 0.052112 | 0.052112 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26151 | 0.26151 | 0.26151 | 0.0 | 1.17 Other | | 0.06088 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894450 ave 894450 max 894450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894450 Ave neighs/atom = 223.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.957696318635, Press = -0.651255219298345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -12769.658 -12769.658 -12931.761 -12931.761 313.59905 313.59905 49061.035 49061.035 58.512132 58.512132 82000 -12764.701 -12764.701 -12930.024 -12930.024 319.8294 319.8294 49050.053 49050.053 338.42638 338.42638 Loop time of 18.8099 on 1 procs for 1000 steps with 4000 atoms Performance: 4.593 ns/day, 5.225 hours/ns, 53.164 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.495 | 18.495 | 18.495 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052297 | 0.052297 | 0.052297 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24179 | 0.24179 | 0.24179 | 0.0 | 1.29 Other | | 0.021 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894596 ave 894596 max 894596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894596 Ave neighs/atom = 223.649 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.972715082207, Press = -0.733809620733015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -12764.701 -12764.701 -12930.024 -12930.024 319.8294 319.8294 49050.053 49050.053 338.42638 338.42638 83000 -12772.345 -12772.345 -12932.646 -12932.646 310.11185 310.11185 49024.027 49024.027 604.41553 604.41553 Loop time of 20.3767 on 1 procs for 1000 steps with 4000 atoms Performance: 4.240 ns/day, 5.660 hours/ns, 49.076 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.001 | 20.001 | 20.001 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092265 | 0.092265 | 0.092265 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26236 | 0.26236 | 0.26236 | 0.0 | 1.29 Other | | 0.02123 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894528 ave 894528 max 894528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894528 Ave neighs/atom = 223.632 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.992601210778, Press = -0.965868600717547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -12772.345 -12772.345 -12932.646 -12932.646 310.11185 310.11185 49024.027 49024.027 604.41553 604.41553 84000 -12774.463 -12774.463 -12934.526 -12934.526 309.65227 309.65227 49038.99 49038.99 251.23714 251.23714 Loop time of 21.3548 on 1 procs for 1000 steps with 4000 atoms Performance: 4.046 ns/day, 5.932 hours/ns, 46.828 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.93 | 20.93 | 20.93 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10235 | 0.10235 | 0.10235 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22122 | 0.22122 | 0.22122 | 0.0 | 1.04 Other | | 0.101 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894802 ave 894802 max 894802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894802 Ave neighs/atom = 223.701 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.987394509283, Press = -1.26460569321413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -12774.463 -12774.463 -12934.526 -12934.526 309.65227 309.65227 49038.99 49038.99 251.23714 251.23714 85000 -12770.354 -12770.354 -12930.547 -12930.547 309.90535 309.90535 49073.908 49073.908 -385.44741 -385.44741 Loop time of 20.7153 on 1 procs for 1000 steps with 4000 atoms Performance: 4.171 ns/day, 5.754 hours/ns, 48.274 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.359 | 20.359 | 20.359 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052106 | 0.052106 | 0.052106 | 0.0 | 0.25 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.28349 | 0.28349 | 0.28349 | 0.0 | 1.37 Other | | 0.02092 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894746 ave 894746 max 894746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894746 Ave neighs/atom = 223.686 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.965449437405, Press = -1.38956471259268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -12770.354 -12770.354 -12930.547 -12930.547 309.90535 309.90535 49073.908 49073.908 -385.44741 -385.44741 86000 -12775.123 -12775.123 -12936.366 -12936.366 311.93518 311.93518 49094.066 49094.066 -1158.7051 -1158.7051 Loop time of 21.7812 on 1 procs for 1000 steps with 4000 atoms Performance: 3.967 ns/day, 6.050 hours/ns, 45.911 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.426 | 21.426 | 21.426 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07272 | 0.07272 | 0.07272 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26178 | 0.26178 | 0.26178 | 0.0 | 1.20 Other | | 0.02114 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894650 ave 894650 max 894650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894650 Ave neighs/atom = 223.662 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.958608624099, Press = -1.22193121904103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -12775.123 -12775.123 -12936.366 -12936.366 311.93518 311.93518 49094.066 49094.066 -1158.7051 -1158.7051 87000 -12770.892 -12770.892 -12934.852 -12934.852 317.19102 317.19102 49135.36 49135.36 -1895.7535 -1895.7535 Loop time of 17.8633 on 1 procs for 1000 steps with 4000 atoms Performance: 4.837 ns/day, 4.962 hours/ns, 55.981 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.607 | 17.607 | 17.607 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052351 | 0.052351 | 0.052351 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18241 | 0.18241 | 0.18241 | 0.0 | 1.02 Other | | 0.02119 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894302 ave 894302 max 894302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894302 Ave neighs/atom = 223.576 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.963293483805, Press = -0.840442084290815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -12770.892 -12770.892 -12934.852 -12934.852 317.19102 317.19102 49135.36 49135.36 -1895.7535 -1895.7535 88000 -12770.62 -12770.62 -12932.703 -12932.703 313.56081 313.56081 49093.684 49093.684 -966.50368 -966.50368 Loop time of 19.0652 on 1 procs for 1000 steps with 4000 atoms Performance: 4.532 ns/day, 5.296 hours/ns, 52.451 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.81 | 18.81 | 18.81 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07217 | 0.07217 | 0.07217 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16213 | 0.16213 | 0.16213 | 0.0 | 0.85 Other | | 0.02098 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894072 ave 894072 max 894072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894072 Ave neighs/atom = 223.518 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.979121880857, Press = -0.482925140667566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -12770.62 -12770.62 -12932.703 -12932.703 313.56081 313.56081 49093.684 49093.684 -966.50368 -966.50368 89000 -12770.218 -12770.218 -12930.551 -12930.551 310.174 310.174 49069.415 49069.415 -307.37729 -307.37729 Loop time of 19.3062 on 1 procs for 1000 steps with 4000 atoms Performance: 4.475 ns/day, 5.363 hours/ns, 51.797 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.99 | 18.99 | 18.99 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05232 | 0.05232 | 0.05232 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24248 | 0.24248 | 0.24248 | 0.0 | 1.26 Other | | 0.0209 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894378 ave 894378 max 894378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894378 Ave neighs/atom = 223.595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.987511701742, Press = -0.665331090425744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -12770.218 -12770.218 -12930.551 -12930.551 310.174 310.174 49069.415 49069.415 -307.37729 -307.37729 90000 -12775.699 -12775.699 -12934.807 -12934.807 307.80445 307.80445 49050.575 49050.575 -61.794988 -61.794988 Loop time of 19.9534 on 1 procs for 1000 steps with 4000 atoms Performance: 4.330 ns/day, 5.543 hours/ns, 50.117 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.659 | 19.659 | 19.659 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072225 | 0.072225 | 0.072225 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20153 | 0.20153 | 0.20153 | 0.0 | 1.01 Other | | 0.02084 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894324 ave 894324 max 894324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894324 Ave neighs/atom = 223.581 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.961901518291, Press = -0.444416848014908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -12775.699 -12775.699 -12934.807 -12934.807 307.80445 307.80445 49050.575 49050.575 -61.794988 -61.794988 91000 -12770.049 -12770.049 -12931.982 -12931.982 313.2691 313.2691 49013.055 49013.055 901.86986 901.86986 Loop time of 20.5968 on 1 procs for 1000 steps with 4000 atoms Performance: 4.195 ns/day, 5.721 hours/ns, 48.551 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.257 | 20.257 | 20.257 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092884 | 0.092884 | 0.092884 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22548 | 0.22548 | 0.22548 | 0.0 | 1.09 Other | | 0.02099 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894624 ave 894624 max 894624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894624 Ave neighs/atom = 223.656 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.961813424633, Press = -0.513889570227788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -12770.049 -12770.049 -12931.982 -12931.982 313.2691 313.2691 49013.055 49013.055 901.86986 901.86986 92000 -12770.194 -12770.194 -12930.534 -12930.534 310.18844 310.18844 48979.176 48979.176 1718.4625 1718.4625 Loop time of 18.0831 on 1 procs for 1000 steps with 4000 atoms Performance: 4.778 ns/day, 5.023 hours/ns, 55.300 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.757 | 17.757 | 17.757 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062206 | 0.062206 | 0.062206 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24299 | 0.24299 | 0.24299 | 0.0 | 1.34 Other | | 0.02086 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894642 ave 894642 max 894642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894642 Ave neighs/atom = 223.661 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.96186323421, Press = -0.812388651119892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -12770.194 -12770.194 -12930.534 -12930.534 310.18844 310.18844 48979.176 48979.176 1718.4625 1718.4625 93000 -12768.147 -12768.147 -12931.368 -12931.368 315.76255 315.76255 48983.765 48983.765 1637.4763 1637.4763 Loop time of 17.6366 on 1 procs for 1000 steps with 4000 atoms Performance: 4.899 ns/day, 4.899 hours/ns, 56.700 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.314 | 17.314 | 17.314 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05186 | 0.05186 | 0.05186 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25011 | 0.25011 | 0.25011 | 0.0 | 1.42 Other | | 0.021 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895186 ave 895186 max 895186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895186 Ave neighs/atom = 223.797 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.960647554647, Press = -1.22204811463564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -12768.147 -12768.147 -12931.368 -12931.368 315.76255 315.76255 48983.765 48983.765 1637.4763 1637.4763 94000 -12774.237 -12774.237 -12934.111 -12934.111 309.28737 309.28737 49005.29 49005.29 1060.6589 1060.6589 Loop time of 17.305 on 1 procs for 1000 steps with 4000 atoms Performance: 4.993 ns/day, 4.807 hours/ns, 57.787 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.027 | 17.027 | 17.027 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052537 | 0.052537 | 0.052537 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18418 | 0.18418 | 0.18418 | 0.0 | 1.06 Other | | 0.04111 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895180 ave 895180 max 895180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895180 Ave neighs/atom = 223.795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.934577915519, Press = -1.67881526866137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -12774.237 -12774.237 -12934.111 -12934.111 309.28737 309.28737 49005.29 49005.29 1060.6589 1060.6589 95000 -12768.824 -12768.824 -12931.48 -12931.48 314.6683 314.6683 49082.275 49082.275 -540.6907 -540.6907 Loop time of 18.2673 on 1 procs for 1000 steps with 4000 atoms Performance: 4.730 ns/day, 5.074 hours/ns, 54.743 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.99 | 17.99 | 17.99 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052417 | 0.052417 | 0.052417 | 0.0 | 0.29 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.20344 | 0.20344 | 0.20344 | 0.0 | 1.11 Other | | 0.02126 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895012 ave 895012 max 895012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895012 Ave neighs/atom = 223.753 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.925827920535, Press = -1.17374126159266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -12768.824 -12768.824 -12931.48 -12931.48 314.6683 314.6683 49082.275 49082.275 -540.6907 -540.6907 96000 -12775.518 -12775.518 -12935.972 -12935.972 310.40873 310.40873 49087.838 49087.838 -900.13836 -900.13836 Loop time of 18.1238 on 1 procs for 1000 steps with 4000 atoms Performance: 4.767 ns/day, 5.034 hours/ns, 55.176 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.807 | 17.807 | 17.807 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072716 | 0.072716 | 0.072716 | 0.0 | 0.40 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22295 | 0.22295 | 0.22295 | 0.0 | 1.23 Other | | 0.02108 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894364 ave 894364 max 894364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894364 Ave neighs/atom = 223.591 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.913381126276, Press = -0.890273368717972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -12775.518 -12775.518 -12935.972 -12935.972 310.40873 310.40873 49087.838 49087.838 -900.13836 -900.13836 97000 -12771.108 -12771.108 -12932.388 -12932.388 312.00705 312.00705 49108.569 49108.569 -1123.3519 -1123.3519 Loop time of 16.774 on 1 procs for 1000 steps with 4000 atoms Performance: 5.151 ns/day, 4.659 hours/ns, 59.616 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.498 | 16.498 | 16.498 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072457 | 0.072457 | 0.072457 | 0.0 | 0.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18236 | 0.18236 | 0.18236 | 0.0 | 1.09 Other | | 0.02113 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894402 ave 894402 max 894402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894402 Ave neighs/atom = 223.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.91441612097, Press = -0.844367384636039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -12771.108 -12771.108 -12932.388 -12932.388 312.00705 312.00705 49108.569 49108.569 -1123.3519 -1123.3519 98000 -12763.566 -12763.566 -12927.819 -12927.819 317.75895 317.75895 49127.795 49127.795 -1353.507 -1353.507 Loop time of 17.6978 on 1 procs for 1000 steps with 4000 atoms Performance: 4.882 ns/day, 4.916 hours/ns, 56.504 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.423 | 17.423 | 17.423 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071911 | 0.071911 | 0.071911 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18161 | 0.18161 | 0.18161 | 0.0 | 1.03 Other | | 0.02085 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894388 ave 894388 max 894388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894388 Ave neighs/atom = 223.597 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.922404614784, Press = -0.591263648676724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -12763.566 -12763.566 -12927.819 -12927.819 317.75895 317.75895 49127.795 49127.795 -1353.507 -1353.507 99000 -12773.148 -12773.148 -12933.834 -12933.834 310.85718 310.85718 49108.554 49108.554 -1333.6001 -1333.6001 Loop time of 17.3971 on 1 procs for 1000 steps with 4000 atoms Performance: 4.966 ns/day, 4.833 hours/ns, 57.481 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.101 | 17.101 | 17.101 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072541 | 0.072541 | 0.072541 | 0.0 | 0.42 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.18226 | 0.18226 | 0.18226 | 0.0 | 1.05 Other | | 0.04095 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894036 ave 894036 max 894036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894036 Ave neighs/atom = 223.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.940010782379, Press = -0.203865122229609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -12773.148 -12773.148 -12933.834 -12933.834 310.85718 310.85718 49108.554 49108.554 -1333.6001 -1333.6001 100000 -12769.063 -12769.063 -12931.277 -12931.277 313.81469 313.81469 49083.66 49083.66 -629.34047 -629.34047 Loop time of 18.9893 on 1 procs for 1000 steps with 4000 atoms Performance: 4.550 ns/day, 5.275 hours/ns, 52.661 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.731 | 18.731 | 18.731 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052961 | 0.052961 | 0.052961 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18378 | 0.18378 | 0.18378 | 0.0 | 0.97 Other | | 0.02116 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894412 ave 894412 max 894412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894412 Ave neighs/atom = 223.603 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.936684440371, Press = 0.128180402916169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -12769.063 -12769.063 -12931.277 -12931.277 313.81469 313.81469 49083.66 49083.66 -629.34047 -629.34047 101000 -12772.457 -12772.457 -12935.564 -12935.564 315.54101 315.54101 49043.344 49043.344 135.09611 135.09611 Loop time of 16.1084 on 1 procs for 1000 steps with 4000 atoms Performance: 5.364 ns/day, 4.475 hours/ns, 62.080 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.848 | 15.848 | 15.848 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053191 | 0.053191 | 0.053191 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18634 | 0.18634 | 0.18634 | 0.0 | 1.16 Other | | 0.02115 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894400 ave 894400 max 894400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894400 Ave neighs/atom = 223.6 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.944786386936, Press = -0.246237835649064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -12772.457 -12772.457 -12935.564 -12935.564 315.54101 315.54101 49043.344 49043.344 135.09611 135.09611 102000 -12765.222 -12765.222 -12931.077 -12931.077 320.85836 320.85836 49039.305 49039.305 516.19615 516.19615 Loop time of 16.2521 on 1 procs for 1000 steps with 4000 atoms Performance: 5.316 ns/day, 4.514 hours/ns, 61.530 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.992 | 15.992 | 15.992 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072854 | 0.072854 | 0.072854 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16569 | 0.16569 | 0.16569 | 0.0 | 1.02 Other | | 0.02137 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894974 ave 894974 max 894974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894974 Ave neighs/atom = 223.744 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.959691966948, Press = -0.405889901621643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -12765.222 -12765.222 -12931.077 -12931.077 320.85836 320.85836 49039.305 49039.305 516.19615 516.19615 103000 -12770.814 -12770.814 -12930.791 -12930.791 309.48567 309.48567 49023.339 49023.339 764.98452 764.98452 Loop time of 17.3719 on 1 procs for 1000 steps with 4000 atoms Performance: 4.974 ns/day, 4.826 hours/ns, 57.564 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.058 | 17.058 | 17.058 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10579 | 0.10579 | 0.10579 | 0.0 | 0.61 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18611 | 0.18611 | 0.18611 | 0.0 | 1.07 Other | | 0.02156 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894890 ave 894890 max 894890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894890 Ave neighs/atom = 223.722 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.959551877909, Press = -0.54854696137701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -12770.814 -12770.814 -12930.791 -12930.791 309.48567 309.48567 49023.339 49023.339 764.98452 764.98452 104000 -12775.155 -12775.155 -12933.668 -12933.668 306.65426 306.65426 48987.061 48987.061 1345.4915 1345.4915 Loop time of 22.0631 on 1 procs for 1000 steps with 4000 atoms Performance: 3.916 ns/day, 6.129 hours/ns, 45.325 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.586 | 21.586 | 21.586 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094999 | 0.094999 | 0.094999 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34007 | 0.34007 | 0.34007 | 0.0 | 1.54 Other | | 0.04201 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894802 ave 894802 max 894802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894802 Ave neighs/atom = 223.701 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.957983386447, Press = -0.636154737948615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -12775.155 -12775.155 -12933.668 -12933.668 306.65426 306.65426 48987.061 48987.061 1345.4915 1345.4915 105000 -12769.652 -12769.652 -12933.69 -12933.69 317.34377 317.34377 48959.092 48959.092 2085.9772 2085.9772 Loop time of 21.6322 on 1 procs for 1000 steps with 4000 atoms Performance: 3.994 ns/day, 6.009 hours/ns, 46.227 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.254 | 21.254 | 21.254 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07581 | 0.07581 | 0.07581 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24874 | 0.24874 | 0.24874 | 0.0 | 1.15 Other | | 0.05352 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895336 ave 895336 max 895336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895336 Ave neighs/atom = 223.834 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.938812482425, Press = -1.06638393124982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -12769.652 -12769.652 -12933.69 -12933.69 317.34377 317.34377 48959.092 48959.092 2085.9772 2085.9772 106000 -12772.194 -12772.194 -12929.843 -12929.843 304.98093 304.98093 49030.389 49030.389 499.63955 499.63955 Loop time of 21.3761 on 1 procs for 1000 steps with 4000 atoms Performance: 4.042 ns/day, 5.938 hours/ns, 46.781 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.968 | 20.968 | 20.968 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1152 | 0.1152 | 0.1152 | 0.0 | 0.54 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.27113 | 0.27113 | 0.27113 | 0.0 | 1.27 Other | | 0.02214 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895516 ave 895516 max 895516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895516 Ave neighs/atom = 223.879 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.944247911325, Press = -1.26319786837372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -12772.194 -12772.194 -12929.843 -12929.843 304.98093 304.98093 49030.389 49030.389 499.63955 499.63955 107000 -12771.979 -12771.979 -12933.566 -12933.566 312.60099 312.60099 49080.809 49080.809 -640.38625 -640.38625 Loop time of 22.0463 on 1 procs for 1000 steps with 4000 atoms Performance: 3.919 ns/day, 6.124 hours/ns, 45.359 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.602 | 21.602 | 21.602 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094804 | 0.094804 | 0.094804 | 0.0 | 0.43 Output | 0.020091 | 0.020091 | 0.020091 | 0.0 | 0.09 Modify | 0.28732 | 0.28732 | 0.28732 | 0.0 | 1.30 Other | | 0.04208 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894762 ave 894762 max 894762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894762 Ave neighs/atom = 223.69 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.92866955365, Press = -1.09828561837553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -12771.979 -12771.979 -12933.566 -12933.566 312.60099 312.60099 49080.809 49080.809 -640.38625 -640.38625 108000 -12773.863 -12773.863 -12933.595 -12933.595 309.01267 309.01267 49093.445 49093.445 -901.01516 -901.01516 Loop time of 22.265 on 1 procs for 1000 steps with 4000 atoms Performance: 3.881 ns/day, 6.185 hours/ns, 44.914 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.906 | 21.906 | 21.906 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074446 | 0.074446 | 0.074446 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26233 | 0.26233 | 0.26233 | 0.0 | 1.18 Other | | 0.02171 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894442 ave 894442 max 894442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894442 Ave neighs/atom = 223.611 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.923288293771, Press = -0.815436505421641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -12773.863 -12773.863 -12933.595 -12933.595 309.01267 309.01267 49093.445 49093.445 -901.01516 -901.01516 109000 -12767.699 -12767.699 -12932.318 -12932.318 318.46691 318.46691 49095.416 49095.416 -912.91603 -912.91603 Loop time of 23.1537 on 1 procs for 1000 steps with 4000 atoms Performance: 3.732 ns/day, 6.432 hours/ns, 43.190 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.706 | 22.706 | 22.706 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13527 | 0.13527 | 0.13527 | 0.0 | 0.58 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28936 | 0.28936 | 0.28936 | 0.0 | 1.25 Other | | 0.02251 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894360 ave 894360 max 894360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894360 Ave neighs/atom = 223.59 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.906056075033, Press = -0.647968796493968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -12767.699 -12767.699 -12932.318 -12932.318 318.46691 318.46691 49095.416 49095.416 -912.91603 -912.91603 110000 -12771.274 -12771.274 -12930.712 -12930.712 308.44331 308.44331 49096.612 49096.612 -936.8401 -936.8401 Loop time of 21.4211 on 1 procs for 1000 steps with 4000 atoms Performance: 4.033 ns/day, 5.950 hours/ns, 46.683 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.1 | 21.1 | 21.1 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095227 | 0.095227 | 0.095227 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18416 | 0.18416 | 0.18416 | 0.0 | 0.86 Other | | 0.04213 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894380 ave 894380 max 894380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894380 Ave neighs/atom = 223.595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.910511485676, Press = -0.538653029387951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -12771.274 -12771.274 -12930.712 -12930.712 308.44331 308.44331 49096.612 49096.612 -936.8401 -936.8401 111000 -12765.269 -12765.269 -12930.629 -12930.629 319.90075 319.90075 49124.832 49124.832 -1383.8357 -1383.8357 Loop time of 24.0482 on 1 procs for 1000 steps with 4000 atoms Performance: 3.593 ns/day, 6.680 hours/ns, 41.583 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.507 | 23.507 | 23.507 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11802 | 0.11802 | 0.11802 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4007 | 0.4007 | 0.4007 | 0.0 | 1.67 Other | | 0.02227 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894376 ave 894376 max 894376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894376 Ave neighs/atom = 223.594 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.931381335432, Press = -0.129128409280576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -12765.269 -12765.269 -12930.629 -12930.629 319.90075 319.90075 49124.832 49124.832 -1383.8357 -1383.8357 112000 -12772.985 -12772.985 -12935.113 -12935.113 313.64634 313.64634 49048.313 49048.313 33.997825 33.997825 Loop time of 21.558 on 1 procs for 1000 steps with 4000 atoms Performance: 4.008 ns/day, 5.988 hours/ns, 46.387 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.174 | 21.174 | 21.174 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074955 | 0.074955 | 0.074955 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28723 | 0.28723 | 0.28723 | 0.0 | 1.33 Other | | 0.02209 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894202 ave 894202 max 894202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894202 Ave neighs/atom = 223.55 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.942054547584, Press = 0.189209596375463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -12772.985 -12772.985 -12935.113 -12935.113 313.64634 313.64634 49048.313 49048.313 33.997825 33.997825 113000 -12767.31 -12767.31 -12926.785 -12926.785 308.51547 308.51547 49031.401 49031.401 566.30945 566.30945 Loop time of 23.7081 on 1 procs for 1000 steps with 4000 atoms Performance: 3.644 ns/day, 6.586 hours/ns, 42.180 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.271 | 23.271 | 23.271 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075679 | 0.075679 | 0.075679 | 0.0 | 0.32 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.33941 | 0.33941 | 0.33941 | 0.0 | 1.43 Other | | 0.02222 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894686 ave 894686 max 894686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894686 Ave neighs/atom = 223.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.953382920346, Press = -0.309064404681117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -12767.31 -12767.31 -12926.785 -12926.785 308.51547 308.51547 49031.401 49031.401 566.30945 566.30945 114000 -12773.561 -12773.561 -12936.305 -12936.305 314.83772 314.83772 49015.676 49015.676 813.51784 813.51784 Loop time of 22.7254 on 1 procs for 1000 steps with 4000 atoms Performance: 3.802 ns/day, 6.313 hours/ns, 44.004 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.373 | 22.373 | 22.373 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082608 | 0.082608 | 0.082608 | 0.0 | 0.36 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.22755 | 0.22755 | 0.22755 | 0.0 | 1.00 Other | | 0.04214 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894738 ave 894738 max 894738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894738 Ave neighs/atom = 223.685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.95184036147, Press = -0.381530649843305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -12773.561 -12773.561 -12936.305 -12936.305 314.83772 314.83772 49015.676 49015.676 813.51784 813.51784 115000 -12769.669 -12769.669 -12930.369 -12930.369 310.88458 310.88458 49011.06 49011.06 968.79504 968.79504 Loop time of 23.162 on 1 procs for 1000 steps with 4000 atoms Performance: 3.730 ns/day, 6.434 hours/ns, 43.174 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.853 | 22.853 | 22.853 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075461 | 0.075461 | 0.075461 | 0.0 | 0.33 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.19155 | 0.19155 | 0.19155 | 0.0 | 0.83 Other | | 0.04203 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894894 ave 894894 max 894894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894894 Ave neighs/atom = 223.724 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.952624512327, Press = -0.406039894273197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -12769.669 -12769.669 -12930.369 -12930.369 310.88458 310.88458 49011.06 49011.06 968.79504 968.79504 116000 -12773.109 -12773.109 -12932.511 -12932.511 308.37382 308.37382 49004.71 49004.71 1012.2203 1012.2203 Loop time of 23.0079 on 1 procs for 1000 steps with 4000 atoms Performance: 3.755 ns/day, 6.391 hours/ns, 43.463 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.683 | 22.683 | 22.683 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074953 | 0.074953 | 0.074953 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22822 | 0.22822 | 0.22822 | 0.0 | 0.99 Other | | 0.02207 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894872 ave 894872 max 894872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894872 Ave neighs/atom = 223.718 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.953038071404, Press = -0.541286919716535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -12773.109 -12773.109 -12932.511 -12932.511 308.37382 308.37382 49004.71 49004.71 1012.2203 1012.2203 117000 -12773.377 -12773.377 -12934.68 -12934.68 312.05107 312.05107 48984.276 48984.276 1524.7844 1524.7844 Loop time of 18.7943 on 1 procs for 1000 steps with 4000 atoms Performance: 4.597 ns/day, 5.221 hours/ns, 53.208 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.467 | 18.467 | 18.467 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075675 | 0.075675 | 0.075675 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22876 | 0.22876 | 0.22876 | 0.0 | 1.22 Other | | 0.02239 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894902 ave 894902 max 894902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894902 Ave neighs/atom = 223.726 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.949159192118, Press = -0.904720975552799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -12773.377 -12773.377 -12934.68 -12934.68 312.05107 312.05107 48984.276 48984.276 1524.7844 1524.7844 118000 -12768.555 -12768.555 -12931.937 -12931.937 316.07211 316.07211 49032.461 49032.461 448.5711 448.5711 Loop time of 22.5214 on 1 procs for 1000 steps with 4000 atoms Performance: 3.836 ns/day, 6.256 hours/ns, 44.402 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.076 | 22.076 | 22.076 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095287 | 0.095287 | 0.095287 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30785 | 0.30785 | 0.30785 | 0.0 | 1.37 Other | | 0.04199 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895132 ave 895132 max 895132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895132 Ave neighs/atom = 223.783 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.931542740494, Press = -0.948790504603452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -12768.555 -12768.555 -12931.937 -12931.937 316.07211 316.07211 49032.461 49032.461 448.5711 448.5711 119000 -12774.879 -12774.879 -12937.245 -12937.245 314.10713 314.10713 49069.004 49069.004 -536.67296 -536.67296 Loop time of 20.4159 on 1 procs for 1000 steps with 4000 atoms Performance: 4.232 ns/day, 5.671 hours/ns, 48.981 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.031 | 20.031 | 20.031 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091671 | 0.091671 | 0.091671 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27118 | 0.27118 | 0.27118 | 0.0 | 1.33 Other | | 0.0221 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894844 ave 894844 max 894844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894844 Ave neighs/atom = 223.711 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.925982791705, Press = -0.889042399625507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -12774.879 -12774.879 -12937.245 -12937.245 314.10713 314.10713 49069.004 49069.004 -536.67296 -536.67296 120000 -12770.92 -12770.92 -12933.466 -12933.466 314.45676 314.45676 49103.289 49103.289 -1243.5788 -1243.5788 Loop time of 18.2782 on 1 procs for 1000 steps with 4000 atoms Performance: 4.727 ns/day, 5.077 hours/ns, 54.710 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.992 | 17.992 | 17.992 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056486 | 0.056486 | 0.056486 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20778 | 0.20778 | 0.20778 | 0.0 | 1.14 Other | | 0.02203 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894550 ave 894550 max 894550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894550 Ave neighs/atom = 223.637 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.934146250281, Press = -0.740562410151784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -12770.92 -12770.92 -12933.466 -12933.466 314.45676 314.45676 49103.289 49103.289 -1243.5788 -1243.5788 121000 -12771.511 -12771.511 -12933.105 -12933.105 312.61475 312.61475 49090.096 49090.096 -1025.3802 -1025.3802 Loop time of 20.3087 on 1 procs for 1000 steps with 4000 atoms Performance: 4.254 ns/day, 5.641 hours/ns, 49.240 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.003 | 20.003 | 20.003 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095224 | 0.095224 | 0.095224 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18888 | 0.18888 | 0.18888 | 0.0 | 0.93 Other | | 0.02207 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894502 ave 894502 max 894502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894502 Ave neighs/atom = 223.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.947419369617, Press = -0.582046507776737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -12771.511 -12771.511 -12933.105 -12933.105 312.61475 312.61475 49090.096 49090.096 -1025.3802 -1025.3802 122000 -12774.314 -12774.314 -12932.215 -12932.215 305.46897 305.46897 49061.717 49061.717 -353.78441 -353.78441 Loop time of 23.0093 on 1 procs for 1000 steps with 4000 atoms Performance: 3.755 ns/day, 6.391 hours/ns, 43.461 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.585 | 22.585 | 22.585 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074664 | 0.074664 | 0.074664 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30738 | 0.30738 | 0.30738 | 0.0 | 1.34 Other | | 0.04209 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894384 ave 894384 max 894384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894384 Ave neighs/atom = 223.596 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.95254366819, Press = -0.553496315970069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -12774.314 -12774.314 -12932.215 -12932.215 305.46897 305.46897 49061.717 49061.717 -353.78441 -353.78441 123000 -12769.997 -12769.997 -12930.867 -12930.867 311.21416 311.21416 49074.382 49074.382 -414.90904 -414.90904 Loop time of 21.1362 on 1 procs for 1000 steps with 4000 atoms Performance: 4.088 ns/day, 5.871 hours/ns, 47.312 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.721 | 20.721 | 20.721 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11526 | 0.11526 | 0.11526 | 0.0 | 0.55 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.27782 | 0.27782 | 0.27782 | 0.0 | 1.31 Other | | 0.02177 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894588 ave 894588 max 894588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894588 Ave neighs/atom = 223.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.953126567207, Press = -0.437699509932807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -12769.997 -12769.997 -12930.867 -12930.867 311.21416 311.21416 49074.382 49074.382 -414.90904 -414.90904 124000 -12771.514 -12771.514 -12932.157 -12932.157 310.77522 310.77522 49074.326 49074.326 -495.65255 -495.65255 Loop time of 21.2654 on 1 procs for 1000 steps with 4000 atoms Performance: 4.063 ns/day, 5.907 hours/ns, 47.025 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.88 | 20.88 | 20.88 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13466 | 0.13466 | 0.13466 | 0.0 | 0.63 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22902 | 0.22902 | 0.22902 | 0.0 | 1.08 Other | | 0.02197 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894310 ave 894310 max 894310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894310 Ave neighs/atom = 223.577 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.94909483439, Press = -0.353822504520581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -12771.514 -12771.514 -12932.157 -12932.157 310.77522 310.77522 49074.326 49074.326 -495.65255 -495.65255 125000 -12767.687 -12767.687 -12930.58 -12930.58 315.12634 315.12634 49070.368 49070.368 -391.06883 -391.06883 Loop time of 19.5067 on 1 procs for 1000 steps with 4000 atoms Performance: 4.429 ns/day, 5.419 hours/ns, 51.264 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.132 | 19.132 | 19.132 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095119 | 0.095119 | 0.095119 | 0.0 | 0.49 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23713 | 0.23713 | 0.23713 | 0.0 | 1.22 Other | | 0.04242 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894432 ave 894432 max 894432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894432 Ave neighs/atom = 223.608 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 49055.4014727251 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0