# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.430949747562409*${_u_distance} variable latticeconst_converted equal 5.430949747562409*1 lattice diamond ${latticeconst_converted} lattice diamond 5.43094974756241 Lattice spacing in x,y,z = 5.43095 5.43095 5.43095 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (54.3095 54.3095 54.3095) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.000832081 secs variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 # specify which KIM Model to use pair_style kim SW_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_004 pair_coeff * * Si mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 160187.031330478 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160187.031330478/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160187.031330478/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 160187.031330478/(1*1*${_u_distance}) variable V0_metal equal 160187.031330478/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 160187.031330478*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 160187.031330478 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36736.897 -36736.897 -37040 -37040 293.15 293.15 160187.03 160187.03 2021.0914 2021.0914 1000 -36408.849 -36408.849 -36722.751 -36722.751 303.59391 303.59391 160810.56 160810.56 -677.8004 -677.8004 Loop time of 74.2939 on 1 procs for 1000 steps with 8000 atoms Performance: 1.163 ns/day, 20.637 hours/ns, 13.460 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.507 | 73.507 | 73.507 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11563 | 0.11563 | 0.11563 | 0.0 | 0.16 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.59432 | 0.59432 | 0.59432 | 0.0 | 0.80 Other | | 0.07711 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36408.849 -36408.849 -36722.751 -36722.751 303.59391 303.59391 160810.56 160810.56 -677.8004 -677.8004 2000 -36440.496 -36440.496 -36729.013 -36729.013 279.04298 279.04298 160694.96 160694.96 -95.94344 -95.94344 Loop time of 86.7867 on 1 procs for 1000 steps with 8000 atoms Performance: 0.996 ns/day, 24.107 hours/ns, 11.523 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.831 | 85.831 | 85.831 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13514 | 0.13514 | 0.13514 | 0.0 | 0.16 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.76375 | 0.76375 | 0.76375 | 0.0 | 0.88 Other | | 0.05628 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274410 ave 274410 max 274410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274410 Ave neighs/atom = 34.3013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36440.496 -36440.496 -36729.013 -36729.013 279.04298 279.04298 160694.96 160694.96 -95.94344 -95.94344 3000 -36427.639 -36427.639 -36740.727 -36740.727 302.80717 302.80717 160639.11 160639.11 465.89187 465.89187 Loop time of 78.8143 on 1 procs for 1000 steps with 8000 atoms Performance: 1.096 ns/day, 21.893 hours/ns, 12.688 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.978 | 77.978 | 77.978 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087524 | 0.087524 | 0.087524 | 0.0 | 0.11 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.69196 | 0.69196 | 0.69196 | 0.0 | 0.88 Other | | 0.05652 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274636 ave 274636 max 274636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274636 Ave neighs/atom = 34.3295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36427.639 -36427.639 -36740.727 -36740.727 302.80717 302.80717 160639.11 160639.11 465.89187 465.89187 4000 -36432.41 -36432.41 -36728.215 -36728.215 286.09183 286.09183 160844.43 160844.43 -945.94905 -945.94905 Loop time of 82.9424 on 1 procs for 1000 steps with 8000 atoms Performance: 1.042 ns/day, 23.040 hours/ns, 12.057 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.049 | 82.049 | 82.049 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075561 | 0.075561 | 0.075561 | 0.0 | 0.09 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.70202 | 0.70202 | 0.70202 | 0.0 | 0.85 Other | | 0.1161 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274320 ave 274320 max 274320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274320 Ave neighs/atom = 34.29 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36432.41 -36432.41 -36728.215 -36728.215 286.09183 286.09183 160844.43 160844.43 -945.94905 -945.94905 5000 -36432.727 -36432.727 -36727.031 -36727.031 284.64006 284.64006 160597.64 160597.64 784.5551 784.5551 Loop time of 83.3645 on 1 procs for 1000 steps with 8000 atoms Performance: 1.036 ns/day, 23.157 hours/ns, 11.996 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.626 | 82.626 | 82.626 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08802 | 0.08802 | 0.08802 | 0.0 | 0.11 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.61407 | 0.61407 | 0.61407 | 0.0 | 0.74 Other | | 0.03606 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274404 ave 274404 max 274404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274404 Ave neighs/atom = 34.3005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.768359196471, Press = -191.597173124489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36432.727 -36432.727 -36727.031 -36727.031 284.64006 284.64006 160597.64 160597.64 784.5551 784.5551 6000 -36425.78 -36425.78 -36739.334 -36739.334 303.25741 303.25741 160732.77 160732.77 -110.06874 -110.06874 Loop time of 86.4494 on 1 procs for 1000 steps with 8000 atoms Performance: 0.999 ns/day, 24.014 hours/ns, 11.567 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.39 | 85.39 | 85.39 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19475 | 0.19475 | 0.19475 | 0.0 | 0.23 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.76827 | 0.76827 | 0.76827 | 0.0 | 0.89 Other | | 0.09678 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274296 ave 274296 max 274296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274296 Ave neighs/atom = 34.287 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.874596032889, Press = -6.86350826831255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36425.78 -36425.78 -36739.334 -36739.334 303.25741 303.25741 160732.77 160732.77 -110.06874 -110.06874 7000 -36434.557 -36434.557 -36731.997 -36731.997 287.67286 287.67286 160726.39 160726.39 -200.20574 -200.20574 Loop time of 86.4232 on 1 procs for 1000 steps with 8000 atoms Performance: 1.000 ns/day, 24.006 hours/ns, 11.571 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.514 | 85.514 | 85.514 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095186 | 0.095186 | 0.095186 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.73839 | 0.73839 | 0.73839 | 0.0 | 0.85 Other | | 0.07582 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274016 ave 274016 max 274016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274016 Ave neighs/atom = 34.252 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.955751376895, Press = -16.0499401739033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36434.557 -36434.557 -36731.997 -36731.997 287.67286 287.67286 160726.39 160726.39 -200.20574 -200.20574 8000 -36425.71 -36425.71 -36727.264 -36727.264 291.65177 291.65177 160654.27 160654.27 410.41687 410.41687 Loop time of 85.8374 on 1 procs for 1000 steps with 8000 atoms Performance: 1.007 ns/day, 23.844 hours/ns, 11.650 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.009 | 85.009 | 85.009 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11562 | 0.11562 | 0.11562 | 0.0 | 0.13 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.67706 | 0.67706 | 0.67706 | 0.0 | 0.79 Other | | 0.0356 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274518 ave 274518 max 274518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274518 Ave neighs/atom = 34.3147 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.982535330763, Press = -4.00758908829513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36425.71 -36425.71 -36727.264 -36727.264 291.65177 291.65177 160654.27 160654.27 410.41687 410.41687 9000 -36433.616 -36433.616 -36728.048 -36728.048 284.76314 284.76314 160800.49 160800.49 -653.31445 -653.31445 Loop time of 85.9924 on 1 procs for 1000 steps with 8000 atoms Performance: 1.005 ns/day, 23.887 hours/ns, 11.629 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.277 | 85.277 | 85.277 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13629 | 0.13629 | 0.13629 | 0.0 | 0.16 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.5022 | 0.5022 | 0.5022 | 0.0 | 0.58 Other | | 0.07666 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274394 ave 274394 max 274394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274394 Ave neighs/atom = 34.2993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.01716456644, Press = -1.3444406223284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36433.616 -36433.616 -36728.048 -36728.048 284.76314 284.76314 160800.49 160800.49 -653.31445 -653.31445 10000 -36431.737 -36431.737 -36736.067 -36736.067 294.33681 294.33681 160696.93 160696.93 48.139213 48.139213 Loop time of 82.3636 on 1 procs for 1000 steps with 8000 atoms Performance: 1.049 ns/day, 22.879 hours/ns, 12.141 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.583 | 81.583 | 81.583 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095021 | 0.095021 | 0.095021 | 0.0 | 0.12 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.62914 | 0.62914 | 0.62914 | 0.0 | 0.76 Other | | 0.0563 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274330 ave 274330 max 274330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274330 Ave neighs/atom = 34.2912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.115700281039, Press = -11.6090832789986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36431.737 -36431.737 -36736.067 -36736.067 294.33681 294.33681 160696.93 160696.93 48.139213 48.139213 11000 -36433.144 -36433.144 -36739.385 -36739.385 296.18541 296.18541 160627.9 160627.9 531.38479 531.38479 Loop time of 78.6025 on 1 procs for 1000 steps with 8000 atoms Performance: 1.099 ns/day, 21.834 hours/ns, 12.722 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.625 | 77.625 | 77.625 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095791 | 0.095791 | 0.095791 | 0.0 | 0.12 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.79477 | 0.79477 | 0.79477 | 0.0 | 1.01 Other | | 0.08704 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274360 ave 274360 max 274360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274360 Ave neighs/atom = 34.295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.957991048982, Press = 0.312243828722888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36433.144 -36433.144 -36739.385 -36739.385 296.18541 296.18541 160627.9 160627.9 531.38479 531.38479 12000 -36438.263 -36438.263 -36729.458 -36729.458 281.63287 281.63287 160771.9 160771.9 -491.89892 -491.89892 Loop time of 75.1191 on 1 procs for 1000 steps with 8000 atoms Performance: 1.150 ns/day, 20.866 hours/ns, 13.312 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.285 | 74.285 | 74.285 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076059 | 0.076059 | 0.076059 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.64109 | 0.64109 | 0.64109 | 0.0 | 0.85 Other | | 0.1171 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274084 ave 274084 max 274084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274084 Ave neighs/atom = 34.2605 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.983685786905, Press = -3.10199195976757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36438.263 -36438.263 -36729.458 -36729.458 281.63287 281.63287 160771.9 160771.9 -491.89892 -491.89892 13000 -36430.597 -36430.597 -36732.024 -36732.024 291.52831 291.52831 160662.56 160662.56 303.67767 303.67767 Loop time of 78.5446 on 1 procs for 1000 steps with 8000 atoms Performance: 1.100 ns/day, 21.818 hours/ns, 12.732 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.712 | 77.712 | 77.712 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17645 | 0.17645 | 0.17645 | 0.0 | 0.22 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.59977 | 0.59977 | 0.59977 | 0.0 | 0.76 Other | | 0.05626 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274384 ave 274384 max 274384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274384 Ave neighs/atom = 34.298 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.902862641223, Press = -4.03999046587567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36430.597 -36430.597 -36732.024 -36732.024 291.52831 291.52831 160662.56 160662.56 303.67767 303.67767 14000 -36430.723 -36430.723 -36742.086 -36742.086 301.13883 301.13883 160634.48 160634.48 493.57182 493.57182 Loop time of 75.3642 on 1 procs for 1000 steps with 8000 atoms Performance: 1.146 ns/day, 20.934 hours/ns, 13.269 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.56 | 74.56 | 74.56 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11718 | 0.11718 | 0.11718 | 0.0 | 0.16 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.57883 | 0.57883 | 0.57883 | 0.0 | 0.77 Other | | 0.1081 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274404 ave 274404 max 274404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274404 Ave neighs/atom = 34.3005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.90292584586, Press = 0.588613682177812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36430.723 -36430.723 -36742.086 -36742.086 301.13883 301.13883 160634.48 160634.48 493.57182 493.57182 15000 -36435.212 -36435.212 -36734.808 -36734.808 289.75864 289.75864 160859.36 160859.36 -992.2883 -992.2883 Loop time of 72.4072 on 1 procs for 1000 steps with 8000 atoms Performance: 1.193 ns/day, 20.113 hours/ns, 13.811 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.635 | 71.635 | 71.635 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13538 | 0.13538 | 0.13538 | 0.0 | 0.19 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.49792 | 0.49792 | 0.49792 | 0.0 | 0.69 Other | | 0.1391 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274194 ave 274194 max 274194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274194 Ave neighs/atom = 34.2743 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.802509937403, Press = -3.08590154787864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36435.212 -36435.212 -36734.808 -36734.808 289.75864 289.75864 160859.36 160859.36 -992.2883 -992.2883 16000 -36426.145 -36426.145 -36736.325 -36736.325 299.99399 299.99399 160641.74 160641.74 476.44531 476.44531 Loop time of 74.0674 on 1 procs for 1000 steps with 8000 atoms Performance: 1.167 ns/day, 20.574 hours/ns, 13.501 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.435 | 73.435 | 73.435 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075132 | 0.075132 | 0.075132 | 0.0 | 0.10 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.49998 | 0.49998 | 0.49998 | 0.0 | 0.68 Other | | 0.05735 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274012 ave 274012 max 274012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274012 Ave neighs/atom = 34.2515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.814331509001, Press = -1.65368994388989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36426.145 -36426.145 -36736.325 -36736.325 299.99399 299.99399 160641.74 160641.74 476.44531 476.44531 17000 -36432.878 -36432.878 -36728.929 -36728.929 286.32909 286.32909 160696.06 160696.06 -16.430461 -16.430461 Loop time of 77.2168 on 1 procs for 1000 steps with 8000 atoms Performance: 1.119 ns/day, 21.449 hours/ns, 12.951 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.382 | 76.382 | 76.382 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11575 | 0.11575 | 0.11575 | 0.0 | 0.15 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.66202 | 0.66202 | 0.66202 | 0.0 | 0.86 Other | | 0.05687 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274256 ave 274256 max 274256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274256 Ave neighs/atom = 34.282 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.864662355038, Press = -0.208421588906138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36432.878 -36432.878 -36728.929 -36728.929 286.32909 286.32909 160696.06 160696.06 -16.430461 -16.430461 18000 -36429.115 -36429.115 -36739.385 -36739.385 300.08186 300.08186 160736.46 160736.46 -144.0228 -144.0228 Loop time of 75.495 on 1 procs for 1000 steps with 8000 atoms Performance: 1.144 ns/day, 20.971 hours/ns, 13.246 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.634 | 74.634 | 74.634 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13782 | 0.13782 | 0.13782 | 0.0 | 0.18 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.64442 | 0.64442 | 0.64442 | 0.0 | 0.85 Other | | 0.07898 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274530 ave 274530 max 274530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274530 Ave neighs/atom = 34.3162 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.870197682014, Press = -2.01873265570707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36429.115 -36429.115 -36739.385 -36739.385 300.08186 300.08186 160736.46 160736.46 -144.0228 -144.0228 19000 -36429.733 -36429.733 -36728.458 -36728.458 288.91586 288.91586 160646.95 160646.95 418.76775 418.76775 Loop time of 69.1066 on 1 procs for 1000 steps with 8000 atoms Performance: 1.250 ns/day, 19.196 hours/ns, 14.470 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.459 | 68.459 | 68.459 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056849 | 0.056849 | 0.056849 | 0.0 | 0.08 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.53355 | 0.53355 | 0.53355 | 0.0 | 0.77 Other | | 0.0575 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274112 ave 274112 max 274112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274112 Ave neighs/atom = 34.264 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.793545717343, Press = -1.31411960660544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36429.733 -36429.733 -36728.458 -36728.458 288.91586 288.91586 160646.95 160646.95 418.76775 418.76775 20000 -36429.594 -36429.594 -36735.161 -36735.161 295.53292 295.53292 160767.06 160767.06 -342.69846 -342.69846 Loop time of 76.5357 on 1 procs for 1000 steps with 8000 atoms Performance: 1.129 ns/day, 21.260 hours/ns, 13.066 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.737 | 75.737 | 75.737 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15704 | 0.15704 | 0.15704 | 0.0 | 0.21 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.60407 | 0.60407 | 0.60407 | 0.0 | 0.79 Other | | 0.03721 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274414 ave 274414 max 274414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274414 Ave neighs/atom = 34.3017 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.774841005768, Press = 1.29926382782342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36429.594 -36429.594 -36735.161 -36735.161 295.53292 295.53292 160767.06 160767.06 -342.69846 -342.69846 21000 -36426.375 -36426.375 -36727.532 -36727.532 291.26845 291.26845 160774.03 160774.03 -426.51629 -426.51629 Loop time of 88.0406 on 1 procs for 1000 steps with 8000 atoms Performance: 0.981 ns/day, 24.456 hours/ns, 11.358 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.113 | 87.113 | 87.113 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15444 | 0.15444 | 0.15444 | 0.0 | 0.18 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.71689 | 0.71689 | 0.71689 | 0.0 | 0.81 Other | | 0.05587 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274198 ave 274198 max 274198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274198 Ave neighs/atom = 34.2747 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.778930641588, Press = -2.5074038290396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36426.375 -36426.375 -36727.532 -36727.532 291.26845 291.26845 160774.03 160774.03 -426.51629 -426.51629 22000 -36437.86 -36437.86 -36734.593 -36734.593 286.98904 286.98904 160647.41 160647.41 332.57549 332.57549 Loop time of 87.3686 on 1 procs for 1000 steps with 8000 atoms Performance: 0.989 ns/day, 24.269 hours/ns, 11.446 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.31 | 86.31 | 86.31 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22111 | 0.22111 | 0.22111 | 0.0 | 0.25 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.80077 | 0.80077 | 0.80077 | 0.0 | 0.92 Other | | 0.03652 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274336 ave 274336 max 274336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274336 Ave neighs/atom = 34.292 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.773996666506, Press = -0.908694254143447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36437.86 -36437.86 -36734.593 -36734.593 286.98904 286.98904 160647.41 160647.41 332.57549 332.57549 23000 -36427.433 -36427.433 -36723.399 -36723.399 286.2471 286.2471 160745.4 160745.4 -292.32015 -292.32015 Loop time of 86.2978 on 1 procs for 1000 steps with 8000 atoms Performance: 1.001 ns/day, 23.972 hours/ns, 11.588 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.402 | 85.402 | 85.402 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075099 | 0.075099 | 0.075099 | 0.0 | 0.09 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.67371 | 0.67371 | 0.67371 | 0.0 | 0.78 Other | | 0.1465 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274350 ave 274350 max 274350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274350 Ave neighs/atom = 34.2938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.796987101089, Press = -0.184314265513253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36427.433 -36427.433 -36723.399 -36723.399 286.2471 286.2471 160745.4 160745.4 -292.32015 -292.32015 24000 -36430.664 -36430.664 -36730.969 -36730.969 290.44352 290.44352 160796.09 160796.09 -630.44984 -630.44984 Loop time of 82.8268 on 1 procs for 1000 steps with 8000 atoms Performance: 1.043 ns/day, 23.007 hours/ns, 12.073 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.897 | 81.897 | 81.897 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1451 | 0.1451 | 0.1451 | 0.0 | 0.18 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.65902 | 0.65902 | 0.65902 | 0.0 | 0.80 Other | | 0.1259 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274506 ave 274506 max 274506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274506 Ave neighs/atom = 34.3132 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.823795622489, Press = -1.77510904869413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36430.664 -36430.664 -36730.969 -36730.969 290.44352 290.44352 160796.09 160796.09 -630.44984 -630.44984 25000 -36440.837 -36440.837 -36739.33 -36739.33 288.69141 288.69141 160453.96 160453.96 1639.2989 1639.2989 Loop time of 84.5927 on 1 procs for 1000 steps with 8000 atoms Performance: 1.021 ns/day, 23.498 hours/ns, 11.821 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.644 | 83.644 | 83.644 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11546 | 0.11546 | 0.11546 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.75757 | 0.75757 | 0.75757 | 0.0 | 0.90 Other | | 0.07598 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274372 ave 274372 max 274372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274372 Ave neighs/atom = 34.2965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.819419140873, Press = 0.0958043486752488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36440.837 -36440.837 -36739.33 -36739.33 288.69141 288.69141 160453.96 160453.96 1639.2989 1639.2989 26000 -36426.562 -36426.562 -36733.099 -36733.099 296.47092 296.47092 160803.91 160803.91 -620.98025 -620.98025 Loop time of 87.3084 on 1 procs for 1000 steps with 8000 atoms Performance: 0.990 ns/day, 24.252 hours/ns, 11.454 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.264 | 86.264 | 86.264 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13527 | 0.13527 | 0.13527 | 0.0 | 0.15 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.79295 | 0.79295 | 0.79295 | 0.0 | 0.91 Other | | 0.1158 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274326 ave 274326 max 274326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274326 Ave neighs/atom = 34.2908 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.802909538582, Press = -0.209629117606423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36426.562 -36426.562 -36733.099 -36733.099 296.47092 296.47092 160803.91 160803.91 -620.98025 -620.98025 27000 -36434.52 -36434.52 -36735.766 -36735.766 291.35359 291.35359 160703.55 160703.55 73.641 73.641 Loop time of 81.3084 on 1 procs for 1000 steps with 8000 atoms Performance: 1.063 ns/day, 22.586 hours/ns, 12.299 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.498 | 80.498 | 80.498 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095068 | 0.095068 | 0.095068 | 0.0 | 0.12 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.62779 | 0.62779 | 0.62779 | 0.0 | 0.77 Other | | 0.0877 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274026 ave 274026 max 274026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274026 Ave neighs/atom = 34.2533 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.801062952757, Press = -1.37381844599757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36434.52 -36434.52 -36735.766 -36735.766 291.35359 291.35359 160703.55 160703.55 73.641 73.641 28000 -36424.005 -36424.005 -36728.15 -36728.15 294.1577 294.1577 160665.45 160665.45 281.54453 281.54453 Loop time of 83.5212 on 1 procs for 1000 steps with 8000 atoms Performance: 1.034 ns/day, 23.200 hours/ns, 11.973 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.565 | 82.565 | 82.565 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14836 | 0.14836 | 0.14836 | 0.0 | 0.18 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.72094 | 0.72094 | 0.72094 | 0.0 | 0.86 Other | | 0.08659 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274230 ave 274230 max 274230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274230 Ave neighs/atom = 34.2788 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.845314258614, Press = -0.306358091690168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36424.005 -36424.005 -36728.15 -36728.15 294.1577 294.1577 160665.45 160665.45 281.54453 281.54453 29000 -36430.662 -36430.662 -36731.383 -36731.383 290.84636 290.84636 160772.82 160772.82 -466.98178 -466.98178 Loop time of 82.3216 on 1 procs for 1000 steps with 8000 atoms Performance: 1.050 ns/day, 22.867 hours/ns, 12.147 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.354 | 81.354 | 81.354 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15374 | 0.15374 | 0.15374 | 0.0 | 0.19 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.71804 | 0.71804 | 0.71804 | 0.0 | 0.87 Other | | 0.09614 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274432 ave 274432 max 274432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274432 Ave neighs/atom = 34.304 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.875881544443, Press = -0.538873431959333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36430.662 -36430.662 -36731.383 -36731.383 290.84636 290.84636 160772.82 160772.82 -466.98178 -466.98178 30000 -36430.516 -36430.516 -36737.678 -36737.678 297.07611 297.07611 160614.97 160614.97 655.85955 655.85955 Loop time of 76.2256 on 1 procs for 1000 steps with 8000 atoms Performance: 1.133 ns/day, 21.174 hours/ns, 13.119 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.525 | 75.525 | 75.525 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18697 | 0.18697 | 0.18697 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45681 | 0.45681 | 0.45681 | 0.0 | 0.60 Other | | 0.05726 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274210 ave 274210 max 274210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274210 Ave neighs/atom = 34.2762 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.904178953113, Press = -1.82555520927432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36430.516 -36430.516 -36737.678 -36737.678 297.07611 297.07611 160614.97 160614.97 655.85955 655.85955 31000 -36431.127 -36431.127 -36733.266 -36733.266 292.21751 292.21751 160685.07 160685.07 162.99679 162.99679 Loop time of 86.7221 on 1 procs for 1000 steps with 8000 atoms Performance: 0.996 ns/day, 24.089 hours/ns, 11.531 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.687 | 85.687 | 85.687 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15459 | 0.15459 | 0.15459 | 0.0 | 0.18 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.82417 | 0.82417 | 0.82417 | 0.0 | 0.95 Other | | 0.05614 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274294 ave 274294 max 274294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274294 Ave neighs/atom = 34.2867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.923709179364, Press = 0.532899031106524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36431.127 -36431.127 -36733.266 -36733.266 292.21751 292.21751 160685.07 160685.07 162.99679 162.99679 32000 -36427.898 -36427.898 -36735.002 -36735.002 297.01907 297.01907 160772.75 160772.75 -379.0094 -379.0094 Loop time of 92.7489 on 1 procs for 1000 steps with 8000 atoms Performance: 0.932 ns/day, 25.764 hours/ns, 10.782 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.904 | 91.904 | 91.904 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053608 | 0.053608 | 0.053608 | 0.0 | 0.06 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.67778 | 0.67778 | 0.67778 | 0.0 | 0.73 Other | | 0.1133 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274254 ave 274254 max 274254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274254 Ave neighs/atom = 34.2818 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.975422888264, Press = -0.788908087215296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36427.898 -36427.898 -36735.002 -36735.002 297.01907 297.01907 160772.75 160772.75 -379.0094 -379.0094 33000 -36437.309 -36437.309 -36735.025 -36735.025 287.94002 287.94002 160643.94 160643.94 357.56784 357.56784 Loop time of 93.6958 on 1 procs for 1000 steps with 8000 atoms Performance: 0.922 ns/day, 26.027 hours/ns, 10.673 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.736 | 92.736 | 92.736 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11466 | 0.11466 | 0.11466 | 0.0 | 0.12 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.7687 | 0.7687 | 0.7687 | 0.0 | 0.82 Other | | 0.07615 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274140 ave 274140 max 274140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274140 Ave neighs/atom = 34.2675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.972988255185, Press = -0.903697695293873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36437.309 -36437.309 -36735.025 -36735.025 287.94002 287.94002 160643.94 160643.94 357.56784 357.56784 34000 -36428.656 -36428.656 -36733.614 -36733.614 294.94411 294.94411 160729.21 160729.21 -121.84096 -121.84096 Loop time of 95.0467 on 1 procs for 1000 steps with 8000 atoms Performance: 0.909 ns/day, 26.402 hours/ns, 10.521 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.157 | 94.157 | 94.157 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14397 | 0.14397 | 0.14397 | 0.0 | 0.15 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.67017 | 0.67017 | 0.67017 | 0.0 | 0.71 Other | | 0.07531 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274458 ave 274458 max 274458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274458 Ave neighs/atom = 34.3073 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.955177393031, Press = 0.394738447797456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36428.656 -36428.656 -36733.614 -36733.614 294.94411 294.94411 160729.21 160729.21 -121.84096 -121.84096 35000 -36437.674 -36437.674 -36735.338 -36735.338 287.8896 287.8896 160775.7 160775.7 -541.32436 -541.32436 Loop time of 93.2101 on 1 procs for 1000 steps with 8000 atoms Performance: 0.927 ns/day, 25.892 hours/ns, 10.728 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.282 | 92.282 | 92.282 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10078 | 0.10078 | 0.10078 | 0.0 | 0.11 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.77218 | 0.77218 | 0.77218 | 0.0 | 0.83 Other | | 0.05551 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274332 ave 274332 max 274332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274332 Ave neighs/atom = 34.2915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.919573566432, Press = -1.27817331030957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36437.674 -36437.674 -36735.338 -36735.338 287.8896 287.8896 160775.7 160775.7 -541.32436 -541.32436 36000 -36427.833 -36427.833 -36733.573 -36733.573 295.69973 295.69973 160564.29 160564.29 1028.2746 1028.2746 Loop time of 90.2787 on 1 procs for 1000 steps with 8000 atoms Performance: 0.957 ns/day, 25.077 hours/ns, 11.077 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.167 | 89.167 | 89.167 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094013 | 0.094013 | 0.094013 | 0.0 | 0.10 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.94032 | 0.94032 | 0.94032 | 0.0 | 1.04 Other | | 0.07694 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274348 ave 274348 max 274348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274348 Ave neighs/atom = 34.2935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.903845495515, Press = -0.176526619157949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36427.833 -36427.833 -36733.573 -36733.573 295.69973 295.69973 160564.29 160564.29 1028.2746 1028.2746 37000 -36438.403 -36438.403 -36741.876 -36741.876 293.50758 293.50758 160773.03 160773.03 -462.58657 -462.58657 Loop time of 91.6616 on 1 procs for 1000 steps with 8000 atoms Performance: 0.943 ns/day, 25.462 hours/ns, 10.910 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.636 | 90.636 | 90.636 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16392 | 0.16392 | 0.16392 | 0.0 | 0.18 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.68603 | 0.68603 | 0.68603 | 0.0 | 0.75 Other | | 0.1758 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274156 ave 274156 max 274156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274156 Ave neighs/atom = 34.2695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.89698929317, Press = -0.141530713945706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36438.403 -36438.403 -36741.876 -36741.876 293.50758 293.50758 160773.03 160773.03 -462.58657 -462.58657 38000 -36428.662 -36428.662 -36731.899 -36731.899 293.28012 293.28012 160693.11 160693.11 95.527754 95.527754 Loop time of 92.9131 on 1 procs for 1000 steps with 8000 atoms Performance: 0.930 ns/day, 25.809 hours/ns, 10.763 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.024 | 92.024 | 92.024 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25482 | 0.25482 | 0.25482 | 0.0 | 0.27 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.57857 | 0.57857 | 0.57857 | 0.0 | 0.62 Other | | 0.0561 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274162 ave 274162 max 274162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274162 Ave neighs/atom = 34.2702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.87375219773, Press = -0.749423199262807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36428.662 -36428.662 -36731.899 -36731.899 293.28012 293.28012 160693.11 160693.11 95.527754 95.527754 39000 -36431.062 -36431.062 -36733.684 -36733.684 292.68456 292.68456 160696.09 160696.09 26.838005 26.838005 Loop time of 92.8312 on 1 procs for 1000 steps with 8000 atoms Performance: 0.931 ns/day, 25.786 hours/ns, 10.772 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.916 | 91.916 | 91.916 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13435 | 0.13435 | 0.13435 | 0.0 | 0.14 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.60566 | 0.60566 | 0.60566 | 0.0 | 0.65 Other | | 0.1756 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274470 ave 274470 max 274470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274470 Ave neighs/atom = 34.3088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.855945554158, Press = -0.269269929949948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36431.062 -36431.062 -36733.684 -36733.684 292.68456 292.68456 160696.09 160696.09 26.838005 26.838005 40000 -36429.09 -36429.09 -36730.427 -36730.427 291.44166 291.44166 160773.54 160773.54 -455.97594 -455.97594 Loop time of 88.1737 on 1 procs for 1000 steps with 8000 atoms Performance: 0.980 ns/day, 24.493 hours/ns, 11.341 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.343 | 87.343 | 87.343 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14686 | 0.14686 | 0.14686 | 0.0 | 0.17 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.62785 | 0.62785 | 0.62785 | 0.0 | 0.71 Other | | 0.05607 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274354 ave 274354 max 274354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274354 Ave neighs/atom = 34.2942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.857787097197, Press = -0.535026137558104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36429.09 -36429.09 -36730.427 -36730.427 291.44166 291.44166 160773.54 160773.54 -455.97594 -455.97594 41000 -36425.005 -36425.005 -36734.006 -36734.006 298.8539 298.8539 160561.75 160561.75 1003.9355 1003.9355 Loop time of 87.4435 on 1 procs for 1000 steps with 8000 atoms Performance: 0.988 ns/day, 24.290 hours/ns, 11.436 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.744 | 86.744 | 86.744 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094596 | 0.094596 | 0.094596 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.52906 | 0.52906 | 0.52906 | 0.0 | 0.61 Other | | 0.07573 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274362 ave 274362 max 274362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274362 Ave neighs/atom = 34.2953 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.850315210145, Press = -0.751698559572027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36425.005 -36425.005 -36734.006 -36734.006 298.8539 298.8539 160561.75 160561.75 1003.9355 1003.9355 42000 -36433.446 -36433.446 -36738.417 -36738.417 294.95688 294.95688 160774.18 160774.18 -472.23456 -472.23456 Loop time of 84.2221 on 1 procs for 1000 steps with 8000 atoms Performance: 1.026 ns/day, 23.395 hours/ns, 11.873 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.26 | 83.26 | 83.26 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11616 | 0.11616 | 0.11616 | 0.0 | 0.14 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.77042 | 0.77042 | 0.77042 | 0.0 | 0.91 Other | | 0.07594 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274456 ave 274456 max 274456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274456 Ave neighs/atom = 34.307 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.858905093213, Press = 0.297888697754884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -36433.446 -36433.446 -36738.417 -36738.417 294.95688 294.95688 160774.18 160774.18 -472.23456 -472.23456 43000 -36435.115 -36435.115 -36736.38 -36736.38 291.3724 291.3724 160717.14 160717.14 -110.12315 -110.12315 Loop time of 80.6689 on 1 procs for 1000 steps with 8000 atoms Performance: 1.071 ns/day, 22.408 hours/ns, 12.396 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.819 | 79.819 | 79.819 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095175 | 0.095175 | 0.095175 | 0.0 | 0.12 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.69897 | 0.69897 | 0.69897 | 0.0 | 0.87 Other | | 0.05597 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274250 ave 274250 max 274250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274250 Ave neighs/atom = 34.2812 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.870642344603, Press = -0.579307577682547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -36435.115 -36435.115 -36736.38 -36736.38 291.3724 291.3724 160717.14 160717.14 -110.12315 -110.12315 44000 -36435.57 -36435.57 -36735.251 -36735.251 289.84023 289.84023 160593.9 160593.9 729.89831 729.89831 Loop time of 80.2554 on 1 procs for 1000 steps with 8000 atoms Performance: 1.077 ns/day, 22.293 hours/ns, 12.460 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.534 | 79.534 | 79.534 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075172 | 0.075172 | 0.075172 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.57911 | 0.57911 | 0.57911 | 0.0 | 0.72 Other | | 0.0668 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274302 ave 274302 max 274302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274302 Ave neighs/atom = 34.2878 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.854608286242, Press = -0.391056230610558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -36435.57 -36435.57 -36735.251 -36735.251 289.84023 289.84023 160593.9 160593.9 729.89831 729.89831 45000 -36433.796 -36433.796 -36738.211 -36738.211 294.4189 294.4189 160786.1 160786.1 -512.98407 -512.98407 Loop time of 86.5885 on 1 procs for 1000 steps with 8000 atoms Performance: 0.998 ns/day, 24.052 hours/ns, 11.549 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.786 | 85.786 | 85.786 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13611 | 0.13611 | 0.13611 | 0.0 | 0.16 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.61076 | 0.61076 | 0.61076 | 0.0 | 0.71 Other | | 0.05586 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274402 ave 274402 max 274402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274402 Ave neighs/atom = 34.3002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.857394125444, Press = -0.161808460495125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -36433.796 -36433.796 -36738.211 -36738.211 294.4189 294.4189 160786.1 160786.1 -512.98407 -512.98407 46000 -36427.924 -36427.924 -36733.776 -36733.776 295.8086 295.8086 160665.15 160665.15 324.07387 324.07387 Loop time of 92.9093 on 1 procs for 1000 steps with 8000 atoms Performance: 0.930 ns/day, 25.808 hours/ns, 10.763 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.103 | 92.103 | 92.103 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073586 | 0.073586 | 0.073586 | 0.0 | 0.08 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.69772 | 0.69772 | 0.69772 | 0.0 | 0.75 Other | | 0.03542 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274064 ave 274064 max 274064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274064 Ave neighs/atom = 34.258 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.899131613634, Press = -1.2188122028895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -36427.924 -36427.924 -36733.776 -36733.776 295.8086 295.8086 160665.15 160665.15 324.07387 324.07387 47000 -36434.509 -36434.509 -36734.49 -36734.49 290.13055 290.13055 160596.04 160596.04 737.35988 737.35988 Loop time of 87.0764 on 1 procs for 1000 steps with 8000 atoms Performance: 0.992 ns/day, 24.188 hours/ns, 11.484 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.189 | 86.189 | 86.189 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074309 | 0.074309 | 0.074309 | 0.0 | 0.09 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.69698 | 0.69698 | 0.69698 | 0.0 | 0.80 Other | | 0.1156 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274288 ave 274288 max 274288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274288 Ave neighs/atom = 34.286 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.904626505408, Press = 0.233283851232341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -36434.509 -36434.509 -36734.49 -36734.49 290.13055 290.13055 160596.04 160596.04 737.35988 737.35988 48000 -36429.73 -36429.73 -36729.252 -36729.252 289.68698 289.68698 160811.64 160811.64 -748.5257 -748.5257 Loop time of 87.503 on 1 procs for 1000 steps with 8000 atoms Performance: 0.987 ns/day, 24.306 hours/ns, 11.428 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.616 | 86.616 | 86.616 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15496 | 0.15496 | 0.15496 | 0.0 | 0.18 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.63645 | 0.63645 | 0.63645 | 0.0 | 0.73 Other | | 0.09579 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274446 ave 274446 max 274446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274446 Ave neighs/atom = 34.3058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.890106098434, Press = -0.359778916207267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -36429.73 -36429.73 -36729.252 -36729.252 289.68698 289.68698 160811.64 160811.64 -748.5257 -748.5257 49000 -36431.074 -36431.074 -36735.877 -36735.877 294.79421 294.79421 160638.94 160638.94 479.88788 479.88788 Loop time of 84.133 on 1 procs for 1000 steps with 8000 atoms Performance: 1.027 ns/day, 23.370 hours/ns, 11.886 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.345 | 83.345 | 83.345 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15551 | 0.15551 | 0.15551 | 0.0 | 0.18 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.59607 | 0.59607 | 0.59607 | 0.0 | 0.71 Other | | 0.03608 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274388 ave 274388 max 274388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274388 Ave neighs/atom = 34.2985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.889215341239, Press = -0.366477655525241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -36431.074 -36431.074 -36735.877 -36735.877 294.79421 294.79421 160638.94 160638.94 479.88788 479.88788 50000 -36433.712 -36433.712 -36734.702 -36734.702 291.10636 291.10636 160703 160703 22.579626 22.579626 Loop time of 80.3265 on 1 procs for 1000 steps with 8000 atoms Performance: 1.076 ns/day, 22.313 hours/ns, 12.449 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.491 | 79.491 | 79.491 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076177 | 0.076177 | 0.076177 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.68198 | 0.68198 | 0.68198 | 0.0 | 0.85 Other | | 0.07697 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274214 ave 274214 max 274214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274214 Ave neighs/atom = 34.2767 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.904318661928, Press = 0.0471520256556253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -36433.712 -36433.712 -36734.702 -36734.702 291.10636 291.10636 160703 160703 22.579626 22.579626 51000 -36424.568 -36424.568 -36732.239 -36732.239 297.56849 297.56849 160849.37 160849.37 -945.90254 -945.90254 Loop time of 80.7629 on 1 procs for 1000 steps with 8000 atoms Performance: 1.070 ns/day, 22.434 hours/ns, 12.382 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.904 | 79.904 | 79.904 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096598 | 0.096598 | 0.096598 | 0.0 | 0.12 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.68438 | 0.68438 | 0.68438 | 0.0 | 0.85 Other | | 0.07753 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274270 ave 274270 max 274270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274270 Ave neighs/atom = 34.2837 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.919902290968, Press = -0.698568398740867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -36424.568 -36424.568 -36732.239 -36732.239 297.56849 297.56849 160849.37 160849.37 -945.90254 -945.90254 52000 -36440.006 -36440.006 -36741.398 -36741.398 291.49437 291.49437 160462.11 160462.11 1632.5827 1632.5827 Loop time of 80.4274 on 1 procs for 1000 steps with 8000 atoms Performance: 1.074 ns/day, 22.341 hours/ns, 12.434 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.746 | 79.746 | 79.746 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055366 | 0.055366 | 0.055366 | 0.0 | 0.07 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.5699 | 0.5699 | 0.5699 | 0.0 | 0.71 Other | | 0.05635 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274272 ave 274272 max 274272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274272 Ave neighs/atom = 34.284 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.914089135275, Press = -0.391800701601633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -36440.006 -36440.006 -36741.398 -36741.398 291.49437 291.49437 160462.11 160462.11 1632.5827 1632.5827 53000 -36428.461 -36428.461 -36729.824 -36729.824 291.46742 291.46742 160754.31 160754.31 -329.7796 -329.7796 Loop time of 95.5685 on 1 procs for 1000 steps with 8000 atoms Performance: 0.904 ns/day, 26.547 hours/ns, 10.464 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.474 | 94.474 | 94.474 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15421 | 0.15421 | 0.15421 | 0.0 | 0.16 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.84423 | 0.84423 | 0.84423 | 0.0 | 0.88 Other | | 0.09569 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274324 ave 274324 max 274324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274324 Ave neighs/atom = 34.2905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.899324642176, Press = -0.0569954051909054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -36428.461 -36428.461 -36729.824 -36729.824 291.46742 291.46742 160754.31 160754.31 -329.7796 -329.7796 54000 -36431.428 -36431.428 -36734.724 -36734.724 293.33599 293.33599 160759.5 160759.5 -317.40122 -317.40122 Loop time of 92.2571 on 1 procs for 1000 steps with 8000 atoms Performance: 0.937 ns/day, 25.627 hours/ns, 10.839 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.309 | 91.309 | 91.309 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1344 | 0.1344 | 0.1344 | 0.0 | 0.15 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.65751 | 0.65751 | 0.65751 | 0.0 | 0.71 Other | | 0.1559 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274368 ave 274368 max 274368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274368 Ave neighs/atom = 34.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.889442996802, Press = -0.480277359678598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -36431.428 -36431.428 -36734.724 -36734.724 293.33599 293.33599 160759.5 160759.5 -317.40122 -317.40122 55000 -36427.114 -36427.114 -36730.936 -36730.936 293.84513 293.84513 160592.84 160592.84 796.01687 796.01687 Loop time of 88.3834 on 1 procs for 1000 steps with 8000 atoms Performance: 0.978 ns/day, 24.551 hours/ns, 11.314 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.385 | 87.385 | 87.385 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13492 | 0.13492 | 0.13492 | 0.0 | 0.15 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.78759 | 0.78759 | 0.78759 | 0.0 | 0.89 Other | | 0.07621 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274176 ave 274176 max 274176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274176 Ave neighs/atom = 34.272 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.92034760496, Press = -0.20194180026953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -36427.114 -36427.114 -36730.936 -36730.936 293.84513 293.84513 160592.84 160592.84 796.01687 796.01687 56000 -36430.609 -36430.609 -36732.114 -36732.114 291.60413 291.60413 160821.02 160821.02 -752.12016 -752.12016 Loop time of 87.2658 on 1 procs for 1000 steps with 8000 atoms Performance: 0.990 ns/day, 24.241 hours/ns, 11.459 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.576 | 86.576 | 86.576 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08474 | 0.08474 | 0.08474 | 0.0 | 0.10 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.5489 | 0.5489 | 0.5489 | 0.0 | 0.63 Other | | 0.05591 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274288 ave 274288 max 274288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274288 Ave neighs/atom = 34.286 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.937941929343, Press = -0.000114424071450672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -36430.609 -36430.609 -36732.114 -36732.114 291.60413 291.60413 160821.02 160821.02 -752.12016 -752.12016 57000 -36430.179 -36430.179 -36735.625 -36735.625 295.41587 295.41587 160725.04 160725.04 -104.98161 -104.98161 Loop time of 85.9164 on 1 procs for 1000 steps with 8000 atoms Performance: 1.006 ns/day, 23.866 hours/ns, 11.639 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.967 | 84.967 | 84.967 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11426 | 0.11426 | 0.11426 | 0.0 | 0.13 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.69587 | 0.69587 | 0.69587 | 0.0 | 0.81 Other | | 0.139 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274312 ave 274312 max 274312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274312 Ave neighs/atom = 34.289 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.968855830418, Press = -0.6103203637719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -36430.179 -36430.179 -36735.625 -36735.625 295.41587 295.41587 160725.04 160725.04 -104.98161 -104.98161 58000 -36427.335 -36427.335 -36732.49 -36732.49 295.135 295.135 160606.88 160606.88 685.06074 685.06074 Loop time of 83.8476 on 1 procs for 1000 steps with 8000 atoms Performance: 1.030 ns/day, 23.291 hours/ns, 11.926 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.877 | 82.877 | 82.877 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15493 | 0.15493 | 0.15493 | 0.0 | 0.18 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.78004 | 0.78004 | 0.78004 | 0.0 | 0.93 Other | | 0.03592 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274400 ave 274400 max 274400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274400 Ave neighs/atom = 34.3 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 160706.904127933 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0