# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.246869719028479*${_u_distance} variable latticeconst_converted equal 5.246869719028479*1 lattice fcc ${latticeconst_converted} lattice fcc 5.24686971902848 Lattice spacing in x,y,z = 5.24687 5.24687 5.24687 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.4687 52.4687 52.4687) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000371933 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim LJ_Truncated_Nguyen_2005_Ar__MO_398194508715_001 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ar mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 144444.444190373 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144444.444190373/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144444.444190373/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 144444.444190373/(1*1*${_u_distance}) variable V0_metal equal 144444.444190373/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 144444.444190373*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 144444.444190373 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 17.3 ghost atom cutoff = 17.3 binsize = 8.65, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 17.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 15.4 | 15.4 | 15.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -197.6436 -197.6436 -349.17616 -349.17616 293.15 293.15 144444.44 144444.44 1120.5318 1120.5318 1000 -54.063224 -54.063224 -194.46996 -194.46996 271.62635 271.62635 200784.66 200784.66 1860.5763 1860.5763 Loop time of 95.9194 on 1 procs for 1000 steps with 4000 atoms Performance: 0.901 ns/day, 26.644 hours/ns, 10.425 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.44 | 93.44 | 93.44 | 0.0 | 97.42 Neigh | 1.7079 | 1.7079 | 1.7079 | 0.0 | 1.78 Comm | 0.1848 | 0.1848 | 0.1848 | 0.0 | 0.19 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.48377 | 0.48377 | 0.48377 | 0.0 | 0.50 Other | | 0.1024 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12201 ave 12201 max 12201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7461e+06 ave 1.7461e+06 max 1.7461e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1746102 Ave neighs/atom = 436.526 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.41 | 15.41 | 15.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -54.063224 -54.063224 -194.46996 -194.46996 271.62635 271.62635 200784.66 200784.66 1860.5763 1860.5763 2000 2.1829992 2.1829992 -146.02205 -146.02205 286.71271 286.71271 266096.07 266096.07 916.26802 916.26802 Loop time of 71.1629 on 1 procs for 1000 steps with 4000 atoms Performance: 1.214 ns/day, 19.767 hours/ns, 14.052 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.06 | 69.06 | 69.06 | 0.0 | 97.05 Neigh | 1.4986 | 1.4986 | 1.4986 | 0.0 | 2.11 Comm | 0.21559 | 0.21559 | 0.21559 | 0.0 | 0.30 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.32772 | 0.32772 | 0.32772 | 0.0 | 0.46 Other | | 0.06083 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10794 ave 10794 max 10794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.31826e+06 ave 1.31826e+06 max 1.31826e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1318264 Ave neighs/atom = 329.566 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.41 | 15.41 | 15.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 2.1829992 2.1829992 -146.02205 -146.02205 286.71271 286.71271 266096.07 266096.07 916.26802 916.26802 3000 29.442037 29.442037 -121.33492 -121.33492 291.68825 291.68825 327766.6 327766.6 496.27721 496.27721 Loop time of 55.831 on 1 procs for 1000 steps with 4000 atoms Performance: 1.548 ns/day, 15.509 hours/ns, 17.911 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.301 | 54.301 | 54.301 | 0.0 | 97.26 Neigh | 1.1056 | 1.1056 | 1.1056 | 0.0 | 1.98 Comm | 0.10632 | 0.10632 | 0.10632 | 0.0 | 0.19 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.25708 | 0.25708 | 0.25708 | 0.0 | 0.46 Other | | 0.06051 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9711 ave 9711 max 9711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.0603e+06 ave 1.0603e+06 max 1.0603e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1060298 Ave neighs/atom = 265.075 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.41 | 15.41 | 15.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 29.442037 29.442037 -121.33492 -121.33492 291.68825 291.68825 327766.6 327766.6 496.27721 496.27721 4000 50.878198 50.878198 -99.454191 -99.454191 290.8282 290.8282 394378.57 394378.57 423.45511 423.45511 Loop time of 46.8498 on 1 procs for 1000 steps with 4000 atoms Performance: 1.844 ns/day, 13.014 hours/ns, 21.345 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.454 | 45.454 | 45.454 | 0.0 | 97.02 Neigh | 0.89973 | 0.89973 | 0.89973 | 0.0 | 1.92 Comm | 0.14174 | 0.14174 | 0.14174 | 0.0 | 0.30 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.31452 | 0.31452 | 0.31452 | 0.0 | 0.67 Other | | 0.03997 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8892 ave 8892 max 8892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 885938 ave 885938 max 885938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 885938 Ave neighs/atom = 221.484 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.41 | 15.41 | 15.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 50.878198 50.878198 -99.454191 -99.454191 290.8282 290.8282 394378.57 394378.57 423.45511 423.45511 5000 68.59359 68.59359 -83.754782 -83.754782 294.72826 294.72826 468576.34 468576.34 324.86257 324.86257 Loop time of 34.5129 on 1 procs for 1000 steps with 4000 atoms Performance: 2.503 ns/day, 9.587 hours/ns, 28.975 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.202 | 33.202 | 33.202 | 0.0 | 96.20 Neigh | 0.82094 | 0.82094 | 0.82094 | 0.0 | 2.38 Comm | 0.072035 | 0.072035 | 0.072035 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39855 | 0.39855 | 0.39855 | 0.0 | 1.15 Other | | 0.01934 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8250 ave 8250 max 8250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 743104 ave 743104 max 743104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 743104 Ave neighs/atom = 185.776 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.367305082014, Press = 325.240187265795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.41 | 15.41 | 15.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 68.59359 68.59359 -83.754782 -83.754782 294.72826 294.72826 468576.34 468576.34 324.86257 324.86257 6000 80.357934 80.357934 -70.583304 -70.583304 292.00606 292.00606 555245.23 555245.23 275.03706 275.03706 Loop time of 28.3874 on 1 procs for 1000 steps with 4000 atoms Performance: 3.044 ns/day, 7.885 hours/ns, 35.227 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.189 | 27.189 | 27.189 | 0.0 | 95.78 Neigh | 0.60825 | 0.60825 | 0.60825 | 0.0 | 2.14 Comm | 0.083525 | 0.083525 | 0.083525 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4375 | 0.4375 | 0.4375 | 0.0 | 1.54 Other | | 0.0692 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7626 ave 7626 max 7626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 628666 ave 628666 max 628666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628666 Ave neighs/atom = 157.167 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.086973478152, Press = 299.527909794501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.42 | 15.42 | 15.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 80.357934 80.357934 -70.583304 -70.583304 292.00606 292.00606 555245.23 555245.23 275.03706 275.03706 7000 90.894357 90.894357 -60.574501 -60.574501 293.02678 293.02678 655177.53 655177.53 213.47711 213.47711 Loop time of 20.9858 on 1 procs for 1000 steps with 4000 atoms Performance: 4.117 ns/day, 5.829 hours/ns, 47.651 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.162 | 20.162 | 20.162 | 0.0 | 96.07 Neigh | 0.51525 | 0.51525 | 0.51525 | 0.0 | 2.46 Comm | 0.051239 | 0.051239 | 0.051239 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23874 | 0.23874 | 0.23874 | 0.0 | 1.14 Other | | 0.01892 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528820 ave 528820 max 528820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528820 Ave neighs/atom = 132.205 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.131740851061, Press = 272.650225080615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.42 | 15.42 | 15.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 90.894357 90.894357 -60.574501 -60.574501 293.02678 293.02678 655177.53 655177.53 213.47711 213.47711 8000 99.144135 99.144135 -51.466055 -51.466055 291.36562 291.36562 772573.92 772573.92 191.85305 191.85305 Loop time of 16.9481 on 1 procs for 1000 steps with 4000 atoms Performance: 5.098 ns/day, 4.708 hours/ns, 59.004 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.247 | 16.247 | 16.247 | 0.0 | 95.87 Neigh | 0.40696 | 0.40696 | 0.40696 | 0.0 | 2.40 Comm | 0.056982 | 0.056982 | 0.056982 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19821 | 0.19821 | 0.19821 | 0.0 | 1.17 Other | | 0.03847 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6676 ave 6676 max 6676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 449942 ave 449942 max 449942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449942 Ave neighs/atom = 112.486 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.089412702847, Press = 251.337893068574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.42 | 15.42 | 15.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 99.144135 99.144135 -51.466055 -51.466055 291.36562 291.36562 772573.92 772573.92 191.85305 191.85305 9000 107.29766 107.29766 -44.679515 -44.679515 294.01016 294.01016 909928.84 909928.84 161.48226 161.48226 Loop time of 15.6489 on 1 procs for 1000 steps with 4000 atoms Performance: 5.521 ns/day, 4.347 hours/ns, 63.902 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.848 | 14.848 | 14.848 | 0.0 | 94.88 Neigh | 0.35809 | 0.35809 | 0.35809 | 0.0 | 2.29 Comm | 0.08517 | 0.08517 | 0.08517 | 0.0 | 0.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31914 | 0.31914 | 0.31914 | 0.0 | 2.04 Other | | 0.0381 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6198 ave 6198 max 6198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383018 ave 383018 max 383018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383018 Ave neighs/atom = 95.7545 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.160503446594, Press = 232.691387955637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.42 | 15.42 | 15.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 107.29766 107.29766 -44.679515 -44.679515 294.01016 294.01016 909928.84 909928.84 161.48226 161.48226 10000 112.67395 112.67395 -38.128339 -38.128339 291.73726 291.73726 1071180.2 1071180.2 140.21311 140.21311 Loop time of 12.9561 on 1 procs for 1000 steps with 4000 atoms Performance: 6.669 ns/day, 3.599 hours/ns, 77.183 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.166 | 12.166 | 12.166 | 0.0 | 93.90 Neigh | 0.37912 | 0.37912 | 0.37912 | 0.0 | 2.93 Comm | 0.081745 | 0.081745 | 0.081745 | 0.0 | 0.63 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29712 | 0.29712 | 0.29712 | 0.0 | 2.29 Other | | 0.03196 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5755 ave 5755 max 5755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327222 ave 327222 max 327222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327222 Ave neighs/atom = 81.8055 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.179574352062, Press = 216.220520895517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.42 | 15.42 | 15.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 112.67395 112.67395 -38.128339 -38.128339 291.73726 291.73726 1071180.2 1071180.2 140.21311 140.21311 11000 118.80872 118.80872 -31.634951 -31.634951 291.04348 291.04348 1260503.1 1260503.1 124.00168 124.00168 Loop time of 11.6184 on 1 procs for 1000 steps with 4000 atoms Performance: 7.436 ns/day, 3.227 hours/ns, 86.071 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.004 | 11.004 | 11.004 | 0.0 | 94.71 Neigh | 0.28988 | 0.28988 | 0.28988 | 0.0 | 2.50 Comm | 0.039115 | 0.039115 | 0.039115 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2479 | 0.2479 | 0.2479 | 0.0 | 2.13 Other | | 0.03745 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5342 ave 5342 max 5342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276946 ave 276946 max 276946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276946 Ave neighs/atom = 69.2365 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.230069254943, Press = 201.642255509768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.43 | 15.43 | 15.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 118.80872 118.80872 -31.634951 -31.634951 291.04348 291.04348 1260503.1 1260503.1 124.00168 124.00168 12000 124.80663 124.80663 -27.825043 -27.825043 295.27632 295.27632 1485518.2 1485518.2 102.84456 102.84456 Loop time of 12.3976 on 1 procs for 1000 steps with 4000 atoms Performance: 6.969 ns/day, 3.444 hours/ns, 80.661 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.531 | 11.531 | 11.531 | 0.0 | 93.01 Neigh | 0.31279 | 0.31279 | 0.31279 | 0.0 | 2.52 Comm | 0.057253 | 0.057253 | 0.057253 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45907 | 0.45907 | 0.45907 | 0.0 | 3.70 Other | | 0.03727 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5019 ave 5019 max 5019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 236568 ave 236568 max 236568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236568 Ave neighs/atom = 59.142 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.111303113934, Press = 188.742026621057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.43 | 15.43 | 15.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 124.80663 124.80663 -27.825043 -27.825043 295.27632 295.27632 1485518.2 1485518.2 102.84456 102.84456 13000 126.94544 126.94544 -23.50154 -23.50154 291.04988 291.04988 1751511.9 1751511.9 85.493873 85.493873 Loop time of 10.9082 on 1 procs for 1000 steps with 4000 atoms Performance: 7.921 ns/day, 3.030 hours/ns, 91.674 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9902 | 9.9902 | 9.9902 | 0.0 | 91.58 Neigh | 0.44919 | 0.44919 | 0.44919 | 0.0 | 4.12 Comm | 0.074643 | 0.074643 | 0.074643 | 0.0 | 0.68 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37758 | 0.37758 | 0.37758 | 0.0 | 3.46 Other | | 0.01653 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4670 ave 4670 max 4670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 200262 ave 200262 max 200262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200262 Ave neighs/atom = 50.0655 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.187080546557, Press = 177.120413743784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.43 | 15.43 | 15.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 126.94544 126.94544 -23.50154 -23.50154 291.04988 291.04988 1751511.9 1751511.9 85.493873 85.493873 14000 131.4534 131.4534 -19.821872 -19.821872 292.65227 292.65227 2061777.6 2061777.6 76.184106 76.184106 Loop time of 9.01371 on 1 procs for 1000 steps with 4000 atoms Performance: 9.585 ns/day, 2.504 hours/ns, 110.942 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2401 | 8.2401 | 8.2401 | 0.0 | 91.42 Neigh | 0.36316 | 0.36316 | 0.36316 | 0.0 | 4.03 Comm | 0.13392 | 0.13392 | 0.13392 | 0.0 | 1.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2395 | 0.2395 | 0.2395 | 0.0 | 2.66 Other | | 0.03698 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4407 ave 4407 max 4407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171328 ave 171328 max 171328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171328 Ave neighs/atom = 42.832 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.069217821393, Press = 166.438793010897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.43 | 15.43 | 15.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 131.4534 131.4534 -19.821872 -19.821872 292.65227 292.65227 2061777.6 2061777.6 76.184106 76.184106 15000 133.22773 133.22773 -17.082037 -17.082037 290.78443 290.78443 2430384.3 2430384.3 62.979138 62.979138 Loop time of 7.84108 on 1 procs for 1000 steps with 4000 atoms Performance: 11.019 ns/day, 2.178 hours/ns, 127.533 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0846 | 7.0846 | 7.0846 | 0.0 | 90.35 Neigh | 0.32187 | 0.32187 | 0.32187 | 0.0 | 4.10 Comm | 0.051491 | 0.051491 | 0.051491 | 0.0 | 0.66 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.32661 | 0.32661 | 0.32661 | 0.0 | 4.17 Other | | 0.05651 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4070 ave 4070 max 4070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 145192 ave 145192 max 145192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145192 Ave neighs/atom = 36.298 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.981497874675, Press = 156.778618581173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.44 | 15.44 | 15.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 133.22773 133.22773 -17.082037 -17.082037 290.78443 290.78443 2430384.3 2430384.3 62.979138 62.979138 16000 137.17914 137.17914 -14.366207 -14.366207 293.17475 293.17475 2861222.9 2861222.9 53.385909 53.385909 Loop time of 6.68502 on 1 procs for 1000 steps with 4000 atoms Performance: 12.924 ns/day, 1.857 hours/ns, 149.588 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0314 | 6.0314 | 6.0314 | 0.0 | 90.22 Neigh | 0.28085 | 0.28085 | 0.28085 | 0.0 | 4.20 Comm | 0.069274 | 0.069274 | 0.069274 | 0.0 | 1.04 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28735 | 0.28735 | 0.28735 | 0.0 | 4.30 Other | | 0.01614 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3823 ave 3823 max 3823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123230 ave 123230 max 123230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123230 Ave neighs/atom = 30.8075 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.97648188949, Press = 147.909760146697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.44 | 15.44 | 15.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 137.17914 137.17914 -14.366207 -14.366207 293.17475 293.17475 2861222.9 2861222.9 53.385909 53.385909 17000 138.29476 138.29476 -11.911367 -11.911367 290.58394 290.58394 3373309.5 3373309.5 47.116578 47.116578 Loop time of 5.57323 on 1 procs for 1000 steps with 4000 atoms Performance: 15.503 ns/day, 1.548 hours/ns, 179.429 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8554 | 4.8554 | 4.8554 | 0.0 | 87.12 Neigh | 0.33859 | 0.33859 | 0.33859 | 0.0 | 6.08 Comm | 0.047563 | 0.047563 | 0.047563 | 0.0 | 0.85 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29591 | 0.29591 | 0.29591 | 0.0 | 5.31 Other | | 0.03574 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3526 ave 3526 max 3526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104216 ave 104216 max 104216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104216 Ave neighs/atom = 26.054 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.997485387771, Press = 139.860851967139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.45 | 15.45 | 15.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 138.29476 138.29476 -11.911367 -11.911367 290.58394 290.58394 3373309.5 3373309.5 47.116578 47.116578 18000 141.88245 141.88245 -10.314926 -10.314926 294.43614 294.43614 3976963.7 3976963.7 40.538284 40.538284 Loop time of 5.24911 on 1 procs for 1000 steps with 4000 atoms Performance: 16.460 ns/day, 1.458 hours/ns, 190.508 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4498 | 4.4498 | 4.4498 | 0.0 | 84.77 Neigh | 0.23146 | 0.23146 | 0.23146 | 0.0 | 4.41 Comm | 0.046288 | 0.046288 | 0.046288 | 0.0 | 0.88 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47612 | 0.47612 | 0.47612 | 0.0 | 9.07 Other | | 0.04546 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3291 ave 3291 max 3291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 88572 ave 88572 max 88572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88572 Ave neighs/atom = 22.143 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.024637859783, Press = 132.473098262592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.46 | 15.46 | 15.46 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 141.88245 141.88245 -10.314926 -10.314926 294.43614 294.43614 3976963.7 3976963.7 40.538284 40.538284 19000 141.60545 141.60545 -9.3352505 -9.3352505 292.00503 292.00503 4684742.4 4684742.4 33.624577 33.624577 Loop time of 4.80182 on 1 procs for 1000 steps with 4000 atoms Performance: 17.993 ns/day, 1.334 hours/ns, 208.255 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0955 | 4.0955 | 4.0955 | 0.0 | 85.29 Neigh | 0.29153 | 0.29153 | 0.29153 | 0.0 | 6.07 Comm | 0.044308 | 0.044308 | 0.044308 | 0.0 | 0.92 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31522 | 0.31522 | 0.31522 | 0.0 | 6.56 Other | | 0.0552 | | | 1.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75076 ave 75076 max 75076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75076 Ave neighs/atom = 18.769 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.040529855911, Press = 125.660130031674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.46 | 15.46 | 15.46 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 141.60545 141.60545 -9.3352505 -9.3352505 292.00503 292.00503 4684742.4 4684742.4 33.624577 33.624577 20000 142.84494 142.84494 -7.7692398 -7.7692398 291.37335 291.37335 5520888.2 5520888.2 28.542678 28.542678 Loop time of 3.81499 on 1 procs for 1000 steps with 4000 atoms Performance: 22.648 ns/day, 1.060 hours/ns, 262.124 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.127 | 3.127 | 3.127 | 0.0 | 81.97 Neigh | 0.14622 | 0.14622 | 0.14622 | 0.0 | 3.83 Comm | 0.043056 | 0.043056 | 0.043056 | 0.0 | 1.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4839 | 0.4839 | 0.4839 | 0.0 | 12.68 Other | | 0.01479 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2875 ave 2875 max 2875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63852 ave 63852 max 63852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63852 Ave neighs/atom = 15.963 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.029626690708, Press = 119.409138840779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.47 | 15.47 | 15.47 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 142.84494 142.84494 -7.7692398 -7.7692398 291.37335 291.37335 5520888.2 5520888.2 28.542678 28.542678 21000 145.04407 145.04407 -6.4341683 -6.4341683 293.04493 293.04493 6496817.8 6496817.8 24.332661 24.332661 Loop time of 3.7161 on 1 procs for 1000 steps with 4000 atoms Performance: 23.250 ns/day, 1.032 hours/ns, 269.099 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1821 | 3.1821 | 3.1821 | 0.0 | 85.63 Neigh | 0.18105 | 0.18105 | 0.18105 | 0.0 | 4.87 Comm | 0.062201 | 0.062201 | 0.062201 | 0.0 | 1.67 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25592 | 0.25592 | 0.25592 | 0.0 | 6.89 Other | | 0.03483 | | | 0.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2660 ave 2660 max 2660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54142 ave 54142 max 54142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54142 Ave neighs/atom = 13.5355 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.03240099452, Press = 113.626910683176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.48 | 15.48 | 15.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 145.04407 145.04407 -6.4341683 -6.4341683 293.04493 293.04493 6496817.8 6496817.8 24.332661 24.332661 22000 146.53328 146.53328 -5.4697777 -5.4697777 294.06022 294.06022 7652364.1 7652364.1 21.085249 21.085249 Loop time of 3.85226 on 1 procs for 1000 steps with 4000 atoms Performance: 22.428 ns/day, 1.070 hours/ns, 259.588 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2102 | 3.2102 | 3.2102 | 0.0 | 83.33 Neigh | 0.21535 | 0.21535 | 0.21535 | 0.0 | 5.59 Comm | 0.12149 | 0.12149 | 0.12149 | 0.0 | 3.15 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.29022 | 0.29022 | 0.29022 | 0.0 | 7.53 Other | | 0.01496 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2483 ave 2483 max 2483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45752 ave 45752 max 45752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45752 Ave neighs/atom = 11.438 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.034265477243, Press = 108.308150905554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.49 | 15.49 | 15.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 146.53328 146.53328 -5.4697777 -5.4697777 294.06022 294.06022 7652364.1 7652364.1 21.085249 21.085249 23000 147.67281 147.67281 -4.6775179 -4.6775179 294.73204 294.73204 9002586.7 9002586.7 17.70806 17.70806 Loop time of 3.07057 on 1 procs for 1000 steps with 4000 atoms Performance: 28.138 ns/day, 0.853 hours/ns, 325.672 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4722 | 2.4722 | 2.4722 | 0.0 | 80.51 Neigh | 0.16221 | 0.16221 | 0.16221 | 0.0 | 5.28 Comm | 0.11975 | 0.11975 | 0.11975 | 0.0 | 3.90 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26224 | 0.26224 | 0.26224 | 0.0 | 8.54 Other | | 0.05411 | | | 1.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2334 ave 2334 max 2334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39224 ave 39224 max 39224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39224 Ave neighs/atom = 9.806 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.038468851058, Press = 103.380503816244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.51 | 15.51 | 15.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 147.67281 147.67281 -4.6775179 -4.6775179 294.73204 294.73204 9002586.7 9002586.7 17.70806 17.70806 24000 148.77626 148.77626 -4.0976495 -4.0976495 295.74494 295.74494 10587672 10587672 15.224724 15.224724 Loop time of 2.14504 on 1 procs for 1000 steps with 4000 atoms Performance: 40.279 ns/day, 0.596 hours/ns, 466.192 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7384 | 1.7384 | 1.7384 | 0.0 | 81.04 Neigh | 0.14026 | 0.14026 | 0.14026 | 0.0 | 6.54 Comm | 0.059188 | 0.059188 | 0.059188 | 0.0 | 2.76 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.19329 | 0.19329 | 0.19329 | 0.0 | 9.01 Other | | 0.01386 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2234 ave 2234 max 2234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33326 ave 33326 max 33326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33326 Ave neighs/atom = 8.3315 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.065391253027, Press = 98.8197881311441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.52 | 15.52 | 15.52 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 148.77626 148.77626 -4.0976495 -4.0976495 295.74494 295.74494 10587672 10587672 15.224724 15.224724 25000 144.31195 144.31195 -3.3751554 -3.3751554 285.71071 285.71071 12450643 12450643 12.397355 12.397355 Loop time of 1.87255 on 1 procs for 1000 steps with 4000 atoms Performance: 46.140 ns/day, 0.520 hours/ns, 534.030 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4705 | 1.4705 | 1.4705 | 0.0 | 78.53 Neigh | 0.13648 | 0.13648 | 0.13648 | 0.0 | 7.29 Comm | 0.038529 | 0.038529 | 0.038529 | 0.0 | 2.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19313 | 0.19313 | 0.19313 | 0.0 | 10.31 Other | | 0.03388 | | | 1.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2090 ave 2090 max 2090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28256 ave 28256 max 28256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28256 Ave neighs/atom = 7.064 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.002365766256, Press = 94.5943059517197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.53 | 15.53 | 15.53 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 144.31195 144.31195 -3.3751554 -3.3751554 285.71071 285.71071 12450643 12450643 12.397355 12.397355 26000 148.39766 148.39766 -3.0463774 -3.0463774 292.97877 292.97877 14634731 14634731 11.101387 11.101387 Loop time of 2.21092 on 1 procs for 1000 steps with 4000 atoms Performance: 39.079 ns/day, 0.614 hours/ns, 452.301 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.664 | 1.664 | 1.664 | 0.0 | 75.26 Neigh | 0.20023 | 0.20023 | 0.20023 | 0.0 | 9.06 Comm | 0.017844 | 0.017844 | 0.017844 | 0.0 | 0.81 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.31499 | 0.31499 | 0.31499 | 0.0 | 14.25 Other | | 0.01384 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1960 ave 1960 max 1960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23992 ave 23992 max 23992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23992 Ave neighs/atom = 5.998 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.966091533591, Press = 90.6720161114452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.55 | 15.55 | 15.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 148.39766 148.39766 -3.0463774 -3.0463774 292.97877 292.97877 14634731 14634731 11.101387 11.101387 27000 148.7851 148.7851 -2.6477803 -2.6477803 292.95717 292.95717 17206349 17206349 9.2793054 9.2793054 Loop time of 2.28787 on 1 procs for 1000 steps with 4000 atoms Performance: 37.764 ns/day, 0.636 hours/ns, 437.087 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7154 | 1.7154 | 1.7154 | 0.0 | 74.98 Neigh | 0.14903 | 0.14903 | 0.14903 | 0.0 | 6.51 Comm | 0.037183 | 0.037183 | 0.037183 | 0.0 | 1.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.37254 | 0.37254 | 0.37254 | 0.0 | 16.28 Other | | 0.0137 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1817 ave 1817 max 1817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20372 ave 20372 max 20372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20372 Ave neighs/atom = 5.093 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.972708976459, Press = 87.0270194625395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.57 | 15.57 | 15.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 148.7851 148.7851 -2.6477803 -2.6477803 292.95717 292.95717 17206349 17206349 9.2793054 9.2793054 28000 151.60375 151.60375 -1.9761849 -1.9761849 297.11081 297.11081 20220643 20220643 8.0843902 8.0843902 Loop time of 1.89999 on 1 procs for 1000 steps with 4000 atoms Performance: 45.474 ns/day, 0.528 hours/ns, 526.319 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4784 | 1.4784 | 1.4784 | 0.0 | 77.81 Neigh | 0.1209 | 0.1209 | 0.1209 | 0.0 | 6.36 Comm | 0.055973 | 0.055973 | 0.055973 | 0.0 | 2.95 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23164 | 0.23164 | 0.23164 | 0.0 | 12.19 Other | | 0.01305 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1717 ave 1717 max 1717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17382 ave 17382 max 17382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17382 Ave neighs/atom = 4.3455 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.9717008295, Press = 83.6322654292641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.6 | 15.6 | 15.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 151.60375 151.60375 -1.9761849 -1.9761849 297.11081 297.11081 20220643 20220643 8.0843902 8.0843902 29000 152.10671 152.10671 -1.7239354 -1.7239354 297.59581 297.59581 23764732 23764732 6.8918732 6.8918732 Loop time of 2.20733 on 1 procs for 1000 steps with 4000 atoms Performance: 39.142 ns/day, 0.613 hours/ns, 453.036 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6686 | 1.6686 | 1.6686 | 0.0 | 75.59 Neigh | 0.15798 | 0.15798 | 0.15798 | 0.0 | 7.16 Comm | 0.03551 | 0.03551 | 0.03551 | 0.0 | 1.61 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31207 | 0.31207 | 0.31207 | 0.0 | 14.14 Other | | 0.03316 | | | 1.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1635 ave 1635 max 1635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14876 ave 14876 max 14876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14876 Ave neighs/atom = 3.719 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.978516337562, Press = 80.467419106848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.63 | 15.63 | 15.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 152.10671 152.10671 -1.7239354 -1.7239354 297.59581 297.59581 23764732 23764732 6.8918732 6.8918732 30000 147.91983 147.91983 -1.4268025 -1.4268025 288.92119 288.92119 27917900 27917900 5.6913504 5.6913504 Loop time of 1.60581 on 1 procs for 1000 steps with 4000 atoms Performance: 53.805 ns/day, 0.446 hours/ns, 622.739 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1596 | 1.1596 | 1.1596 | 0.0 | 72.22 Neigh | 0.057925 | 0.057925 | 0.057925 | 0.0 | 3.61 Comm | 0.014915 | 0.014915 | 0.014915 | 0.0 | 0.93 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34043 | 0.34043 | 0.34043 | 0.0 | 21.20 Other | | 0.03286 | | | 2.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1535 ave 1535 max 1535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12636 ave 12636 max 12636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12636 Ave neighs/atom = 3.159 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.978757937857, Press = 77.5107351703741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.67 | 15.67 | 15.67 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 147.91983 147.91983 -1.4268025 -1.4268025 288.92119 288.92119 27917900 27917900 5.6913504 5.6913504 31000 150.08781 150.08781 -1.1570464 -1.1570464 292.59343 292.59343 32756317 32756317 4.9419833 4.9419833 Loop time of 1.49756 on 1 procs for 1000 steps with 4000 atoms Performance: 57.694 ns/day, 0.416 hours/ns, 667.751 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0481 | 1.0481 | 1.0481 | 0.0 | 69.99 Neigh | 0.13459 | 0.13459 | 0.13459 | 0.0 | 8.99 Comm | 0.014139 | 0.014139 | 0.014139 | 0.0 | 0.94 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.268 | 0.268 | 0.268 | 0.0 | 17.90 Other | | 0.03271 | | | 2.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1442 ave 1442 max 1442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10676 ave 10676 max 10676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10676 Ave neighs/atom = 2.669 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.920579462014, Press = 74.7439337861038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.69 | 15.69 | 15.69 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 150.08781 150.08781 -1.1570464 -1.1570464 292.59343 292.59343 32756317 32756317 4.9419833 4.9419833 32000 150.98118 150.98118 -0.98750288 -0.98750288 293.99372 293.99372 38458439 38458439 4.2110436 4.2110436 Loop time of 1.48829 on 1 procs for 1000 steps with 4000 atoms Performance: 58.053 ns/day, 0.413 hours/ns, 671.914 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99157 | 0.99157 | 0.99157 | 0.0 | 66.63 Neigh | 0.096816 | 0.096816 | 0.096816 | 0.0 | 6.51 Comm | 0.014213 | 0.014213 | 0.014213 | 0.0 | 0.96 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34254 | 0.34254 | 0.34254 | 0.0 | 23.02 Other | | 0.04311 | | | 2.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9152 ave 9152 max 9152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9152 Ave neighs/atom = 2.288 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.914641308847, Press = 72.1536807174975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.75 | 15.75 | 15.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 150.98118 150.98118 -0.98750288 -0.98750288 293.99372 293.99372 38458439 38458439 4.2110436 4.2110436 33000 151.23228 151.23228 -0.91551849 -0.91551849 294.34024 294.34024 45131788 45131788 3.5765314 3.5765314 Loop time of 1.36715 on 1 procs for 1000 steps with 4000 atoms Performance: 63.197 ns/day, 0.380 hours/ns, 731.448 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86682 | 0.86682 | 0.86682 | 0.0 | 63.40 Neigh | 0.061504 | 0.061504 | 0.061504 | 0.0 | 4.50 Comm | 0.03391 | 0.03391 | 0.03391 | 0.0 | 2.48 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39223 | 0.39223 | 0.39223 | 0.0 | 28.69 Other | | 0.01265 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1312 ave 1312 max 1312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7722 ave 7722 max 7722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7722 Ave neighs/atom = 1.9305 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.926058872018, Press = 69.7237271498756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.8 | 15.8 | 15.8 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 151.23228 151.23228 -0.91551849 -0.91551849 294.34024 294.34024 45131788 45131788 3.5765314 3.5765314 34000 152.90319 152.90319 -0.83535816 -0.83535816 297.41765 297.41765 52927904 52927904 3.0821183 3.0821183 Loop time of 1.36151 on 1 procs for 1000 steps with 4000 atoms Performance: 63.459 ns/day, 0.378 hours/ns, 734.480 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82691 | 0.82691 | 0.82691 | 0.0 | 60.73 Neigh | 0.11031 | 0.11031 | 0.11031 | 0.0 | 8.10 Comm | 0.063414 | 0.063414 | 0.063414 | 0.0 | 4.66 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32833 | 0.32833 | 0.32833 | 0.0 | 24.12 Other | | 0.0325 | | | 2.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1240 ave 1240 max 1240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6522 ave 6522 max 6522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6522 Ave neighs/atom = 1.6305 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.900271818961, Press = 67.4407873884827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.85 | 15.85 | 15.85 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 152.90319 152.90319 -0.83535816 -0.83535816 297.41765 297.41765 52927904 52927904 3.0821183 3.0821183 35000 152.27952 152.27952 -0.68664394 -0.68664394 295.92341 295.92341 62091494 62091494 2.6255939 2.6255939 Loop time of 1.26099 on 1 procs for 1000 steps with 4000 atoms Performance: 68.518 ns/day, 0.350 hours/ns, 793.030 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84578 | 0.84578 | 0.84578 | 0.0 | 67.07 Neigh | 0.054624 | 0.054624 | 0.054624 | 0.0 | 4.33 Comm | 0.012955 | 0.012955 | 0.012955 | 0.0 | 1.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.31515 | 0.31515 | 0.31515 | 0.0 | 24.99 Other | | 0.03246 | | | 2.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1163 ave 1163 max 1163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5526 ave 5526 max 5526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5526 Ave neighs/atom = 1.3815 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.903509984218, Press = 65.2940021045611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.91 | 15.91 | 15.91 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 152.27952 152.27952 -0.68664394 -0.68664394 295.92341 295.92341 62091494 62091494 2.6255939 2.6255939 36000 145.84637 145.84637 -0.54843555 -0.54843555 283.21068 283.21068 72770817 72770817 2.1489189 2.1489189 Loop time of 1.15908 on 1 procs for 1000 steps with 4000 atoms Performance: 74.542 ns/day, 0.322 hours/ns, 862.752 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74412 | 0.74412 | 0.74412 | 0.0 | 64.20 Neigh | 0.10671 | 0.10671 | 0.10671 | 0.0 | 9.21 Comm | 0.01213 | 0.01213 | 0.01213 | 0.0 | 1.05 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.28447 | 0.28447 | 0.28447 | 0.0 | 24.54 Other | | 0.01162 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1107 ave 1107 max 1107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4686 ave 4686 max 4686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4686 Ave neighs/atom = 1.1715 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.845909510991, Press = 63.2714686780668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.01 | 16.01 | 16.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 145.84637 145.84637 -0.54843555 -0.54843555 283.21068 283.21068 72770817 72770817 2.1489189 2.1489189 37000 149.73694 149.73694 -0.55622393 -0.55622393 290.75232 290.75232 85238686 85238686 1.8799144 1.8799144 Loop time of 1.13334 on 1 procs for 1000 steps with 4000 atoms Performance: 76.235 ns/day, 0.315 hours/ns, 882.351 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70652 | 0.70652 | 0.70652 | 0.0 | 62.34 Neigh | 0.07747 | 0.07747 | 0.07747 | 0.0 | 6.84 Comm | 0.01174 | 0.01174 | 0.01174 | 0.0 | 1.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30598 | 0.30598 | 0.30598 | 0.0 | 27.00 Other | | 0.0316 | | | 2.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1039 ave 1039 max 1039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4072 ave 4072 max 4072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4072 Ave neighs/atom = 1.018 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.807879071129, Press = 61.3639129766459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.07 | 16.07 | 16.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 149.73694 149.73694 -0.55622393 -0.55622393 290.75232 290.75232 85238686 85238686 1.8799144 1.8799144 38000 151.24314 151.24314 -0.46662893 -0.46662893 293.49283 293.49283 99887437 99887437 1.6140262 1.6140262 Loop time of 1.11091 on 1 procs for 1000 steps with 4000 atoms Performance: 77.774 ns/day, 0.309 hours/ns, 900.160 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55195 | 0.55195 | 0.55195 | 0.0 | 49.68 Neigh | 0.16849 | 0.16849 | 0.16849 | 0.0 | 15.17 Comm | 0.032533 | 0.032533 | 0.032533 | 0.0 | 2.93 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.33429 | 0.33429 | 0.33429 | 0.0 | 30.09 Other | | 0.02362 | | | 2.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 983 ave 983 max 983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3446 ave 3446 max 3446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3446 Ave neighs/atom = 0.8615 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.813959960826, Press = 59.5629352200338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.19 | 16.19 | 16.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 151.24314 151.24314 -0.46662893 -0.46662893 293.49283 293.49283 99887437 99887437 1.6140262 1.6140262 39000 151.70685 151.70685 -0.36921859 -0.36921859 294.20146 294.20146 1.170108e+08 1.170108e+08 1.3854473 1.3854473 Loop time of 1.13045 on 1 procs for 1000 steps with 4000 atoms Performance: 76.430 ns/day, 0.314 hours/ns, 884.604 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61136 | 0.61136 | 0.61136 | 0.0 | 54.08 Neigh | 0.14326 | 0.14326 | 0.14326 | 0.0 | 12.67 Comm | 0.021822 | 0.021822 | 0.021822 | 0.0 | 1.93 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.32427 | 0.32427 | 0.32427 | 0.0 | 28.68 Other | | 0.0297 | | | 2.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 957 ave 957 max 957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2904 Ave neighs/atom = 0.726 Neighbor list builds = 46 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.800722807737, Press = 57.8600104333484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.36 | 16.36 | 16.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 151.70685 151.70685 -0.36921859 -0.36921859 294.20146 294.20146 1.170108e+08 1.170108e+08 1.3854473 1.3854473 40000 152.87667 152.87667 -0.33645631 -0.33645631 296.40119 296.40119 1.3705113e+08 1.3705113e+08 1.1891818 1.1891818 Loop time of 1.08824 on 1 procs for 1000 steps with 4000 atoms Performance: 79.394 ns/day, 0.302 hours/ns, 918.917 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51872 | 0.51872 | 0.51872 | 0.0 | 47.67 Neigh | 0.11908 | 0.11908 | 0.11908 | 0.0 | 10.94 Comm | 0.011674 | 0.011674 | 0.011674 | 0.0 | 1.07 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.40727 | 0.40727 | 0.40727 | 0.0 | 37.42 Other | | 0.03146 | | | 2.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 891 ave 891 max 891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2506 ave 2506 max 2506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2506 Ave neighs/atom = 0.6265 Neighbor list builds = 49 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.81096670365, Press = 56.2479717532274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.45 | 16.45 | 16.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 152.87667 152.87667 -0.33645631 -0.33645631 296.40119 296.40119 1.3705113e+08 1.3705113e+08 1.1891818 1.1891818 41000 148.79763 148.79763 -0.25846676 -0.25846676 288.35912 288.35912 1.6052676e+08 1.6052676e+08 0.992318 0.992318 Loop time of 1.06934 on 1 procs for 1000 steps with 4000 atoms Performance: 80.798 ns/day, 0.297 hours/ns, 935.158 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56187 | 0.56187 | 0.56187 | 0.0 | 52.54 Neigh | 0.19343 | 0.19343 | 0.19343 | 0.0 | 18.09 Comm | 0.028994 | 0.028994 | 0.028994 | 0.0 | 2.71 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.25366 | 0.25366 | 0.25366 | 0.0 | 23.72 Other | | 0.03136 | | | 2.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 839 ave 839 max 839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2162 ave 2162 max 2162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2162 Ave neighs/atom = 0.5405 Neighbor list builds = 51 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 160526764.153597 A^3 has become larger than 144444444.190373 A^3. Aborting calculation. Total wall time: 0:08:37