# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.400107890367508*${_u_distance} variable latticeconst_converted equal 6.400107890367508*1 lattice fcc ${latticeconst_converted} lattice fcc 6.40010789036751 Lattice spacing in x,y,z = 6.40011 6.40011 6.40011 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (64.0011 64.0011 64.0011) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000472069 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 262157.257791855 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 262157.257791855/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 262157.257791855/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 262157.257791855/(1*1*${_u_distance}) variable V0_metal equal 262157.257791855/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 262157.257791855*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 262157.257791855 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.142 | 4.142 | 4.142 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16134.796 -16134.796 -16286.328 -16286.328 293.15 293.15 262157.26 262157.26 334270.86 334270.86 1000 -14584.443 -14584.443 -14677.726 -14677.726 180.4634 180.4634 489568.65 489568.65 1980.0637 1980.0637 Loop time of 11.2175 on 1 procs for 1000 steps with 4000 atoms Performance: 7.702 ns/day, 3.116 hours/ns, 89.146 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.226 | 10.226 | 10.226 | 0.0 | 91.16 Neigh | 0.42512 | 0.42512 | 0.42512 | 0.0 | 3.79 Comm | 0.13161 | 0.13161 | 0.13161 | 0.0 | 1.17 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.39849 | 0.39849 | 0.39849 | 0.0 | 3.55 Other | | 0.03672 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90570 ave 90570 max 90570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90570 Ave neighs/atom = 22.6425 Neighbor list builds = 24 Dangerous builds = 8 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.157 | 4.157 | 4.157 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14584.443 -14584.443 -14677.726 -14677.726 180.4634 180.4634 489568.65 489568.65 1980.0637 1980.0637 2000 -14513.098 -14513.098 -14664.04 -14664.04 292.00671 292.00671 695992.65 695992.65 1138.9438 1138.9438 Loop time of 8.61637 on 1 procs for 1000 steps with 4000 atoms Performance: 10.027 ns/day, 2.393 hours/ns, 116.058 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6387 | 7.6387 | 7.6387 | 0.0 | 88.65 Neigh | 0.28501 | 0.28501 | 0.28501 | 0.0 | 3.31 Comm | 0.18912 | 0.18912 | 0.18912 | 0.0 | 2.19 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.43696 | 0.43696 | 0.43696 | 0.0 | 5.07 Other | | 0.06653 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3164 ave 3164 max 3164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69538 ave 69538 max 69538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69538 Ave neighs/atom = 17.3845 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.176 | 4.176 | 4.176 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14513.098 -14513.098 -14664.04 -14664.04 292.00671 292.00671 695992.65 695992.65 1138.9438 1138.9438 3000 -14489.261 -14489.261 -14641.629 -14641.629 294.76604 294.76604 896818.41 896818.41 549.8461 549.8461 Loop time of 7.07254 on 1 procs for 1000 steps with 4000 atoms Performance: 12.216 ns/day, 1.965 hours/ns, 141.392 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1655 | 6.1655 | 6.1655 | 0.0 | 87.18 Neigh | 0.24893 | 0.24893 | 0.24893 | 0.0 | 3.52 Comm | 0.10492 | 0.10492 | 0.10492 | 0.0 | 1.48 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.51697 | 0.51697 | 0.51697 | 0.0 | 7.31 Other | | 0.03615 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2810 ave 2810 max 2810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55586 ave 55586 max 55586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55586 Ave neighs/atom = 13.8965 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.183 | 4.183 | 4.183 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -14489.261 -14489.261 -14641.629 -14641.629 294.76604 294.76604 896818.41 896818.41 549.8461 549.8461 4000 -14475.704 -14475.704 -14628.518 -14628.518 295.62883 295.62883 1101594.4 1101594.4 345.38567 345.38567 Loop time of 5.2168 on 1 procs for 1000 steps with 4000 atoms Performance: 16.562 ns/day, 1.449 hours/ns, 191.688 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.606 | 4.606 | 4.606 | 0.0 | 88.29 Neigh | 0.13523 | 0.13523 | 0.13523 | 0.0 | 2.59 Comm | 0.073306 | 0.073306 | 0.073306 | 0.0 | 1.41 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.38633 | 0.38633 | 0.38633 | 0.0 | 7.41 Other | | 0.01593 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45528 ave 45528 max 45528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45528 Ave neighs/atom = 11.382 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.2 | 4.2 | 4.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -14475.704 -14475.704 -14628.518 -14628.518 295.62883 295.62883 1101594.4 1101594.4 345.38567 345.38567 5000 -14468.741 -14468.741 -14620.546 -14620.546 293.67843 293.67843 1322370.7 1322370.7 232.50432 232.50432 Loop time of 4.61771 on 1 procs for 1000 steps with 4000 atoms Performance: 18.711 ns/day, 1.283 hours/ns, 216.557 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8574 | 3.8574 | 3.8574 | 0.0 | 83.53 Neigh | 0.14776 | 0.14776 | 0.14776 | 0.0 | 3.20 Comm | 0.061654 | 0.061654 | 0.061654 | 0.0 | 1.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.49517 | 0.49517 | 0.49517 | 0.0 | 10.72 Other | | 0.05571 | | | 1.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2453 ave 2453 max 2453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38156 ave 38156 max 38156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38156 Ave neighs/atom = 9.539 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.502161701206, Press = 232.201965316494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.209 | 4.209 | 4.209 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -14468.741 -14468.741 -14620.546 -14620.546 293.67843 293.67843 1322370.7 1322370.7 232.50432 232.50432 6000 -14465.176 -14465.176 -14615.57 -14615.57 290.94602 290.94602 1564448.8 1564448.8 185.25361 185.25361 Loop time of 4.45365 on 1 procs for 1000 steps with 4000 atoms Performance: 19.400 ns/day, 1.237 hours/ns, 224.535 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7102 | 3.7102 | 3.7102 | 0.0 | 83.31 Neigh | 0.11452 | 0.11452 | 0.11452 | 0.0 | 2.57 Comm | 0.088598 | 0.088598 | 0.088598 | 0.0 | 1.99 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.5044 | 0.5044 | 0.5044 | 0.0 | 11.33 Other | | 0.03589 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2280 ave 2280 max 2280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31816 ave 31816 max 31816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31816 Ave neighs/atom = 7.954 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.216084191327, Press = 213.116711220938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.23 | 4.23 | 4.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -14465.176 -14465.176 -14615.57 -14615.57 290.94602 290.94602 1564448.8 1564448.8 185.25361 185.25361 7000 -14458.899 -14458.899 -14611.472 -14611.472 295.16198 295.16198 1833369.5 1833369.5 139.86367 139.86367 Loop time of 3.82988 on 1 procs for 1000 steps with 4000 atoms Performance: 22.559 ns/day, 1.064 hours/ns, 261.105 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1694 | 3.1694 | 3.1694 | 0.0 | 82.75 Neigh | 0.086856 | 0.086856 | 0.086856 | 0.0 | 2.27 Comm | 0.019241 | 0.019241 | 0.019241 | 0.0 | 0.50 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.49869 | 0.49869 | 0.49869 | 0.0 | 13.02 Other | | 0.0557 | | | 1.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2155 ave 2155 max 2155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27120 ave 27120 max 27120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27120 Ave neighs/atom = 6.78 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.209179677731, Press = 188.569383180292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.241 | 4.241 | 4.241 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -14458.899 -14458.899 -14611.472 -14611.472 295.16198 295.16198 1833369.5 1833369.5 139.86367 139.86367 8000 -14455.815 -14455.815 -14607.467 -14607.467 293.38097 293.38097 2127772.2 2127772.2 107.19285 107.19285 Loop time of 3.13073 on 1 procs for 1000 steps with 4000 atoms Performance: 27.597 ns/day, 0.870 hours/ns, 319.414 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5391 | 2.5391 | 2.5391 | 0.0 | 81.10 Neigh | 0.069976 | 0.069976 | 0.069976 | 0.0 | 2.24 Comm | 0.017946 | 0.017946 | 0.017946 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43342 | 0.43342 | 0.43342 | 0.0 | 13.84 Other | | 0.07025 | | | 2.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2045 ave 2045 max 2045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 5.762 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.18119851336, Press = 168.123943534136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -14455.815 -14455.815 -14607.467 -14607.467 293.38097 293.38097 2127772.2 2127772.2 107.19285 107.19285 9000 -14453.793 -14453.793 -14605.441 -14605.441 293.37357 293.37357 2457812.2 2457812.2 93.005728 93.005728 Loop time of 3.32912 on 1 procs for 1000 steps with 4000 atoms Performance: 25.953 ns/day, 0.925 hours/ns, 300.380 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9381 | 2.9381 | 2.9381 | 0.0 | 88.25 Neigh | 0.079559 | 0.079559 | 0.079559 | 0.0 | 2.39 Comm | 0.017706 | 0.017706 | 0.017706 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27842 | 0.27842 | 0.27842 | 0.0 | 8.36 Other | | 0.01533 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1944 ave 1944 max 1944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19838 ave 19838 max 19838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19838 Ave neighs/atom = 4.9595 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.205063883183, Press = 151.961803753578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.28 | 4.28 | 4.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -14453.793 -14453.793 -14605.441 -14605.441 293.37357 293.37357 2457812.2 2457812.2 93.005728 93.005728 10000 -14451.955 -14451.955 -14603.485 -14603.485 293.14363 293.14363 2820940.3 2820940.3 81.303611 81.303611 Loop time of 3.26811 on 1 procs for 1000 steps with 4000 atoms Performance: 26.437 ns/day, 0.908 hours/ns, 305.987 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5104 | 2.5104 | 2.5104 | 0.0 | 76.81 Neigh | 0.19533 | 0.19533 | 0.19533 | 0.0 | 5.98 Comm | 0.016974 | 0.016974 | 0.016974 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48861 | 0.48861 | 0.48861 | 0.0 | 14.95 Other | | 0.05679 | | | 1.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1861 ave 1861 max 1861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17188 ave 17188 max 17188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17188 Ave neighs/atom = 4.297 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.177689558548, Press = 138.353592224681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.294 | 4.294 | 4.294 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -14451.955 -14451.955 -14603.485 -14603.485 293.14363 293.14363 2820940.3 2820940.3 81.303611 81.303611 11000 -14449.847 -14449.847 -14600.925 -14600.925 292.27061 292.27061 3234638.6 3234638.6 60.908179 60.908179 Loop time of 3.10919 on 1 procs for 1000 steps with 4000 atoms Performance: 27.789 ns/day, 0.864 hours/ns, 321.627 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6021 | 2.6021 | 2.6021 | 0.0 | 83.69 Neigh | 0.076032 | 0.076032 | 0.076032 | 0.0 | 2.45 Comm | 0.036694 | 0.036694 | 0.036694 | 0.0 | 1.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35898 | 0.35898 | 0.35898 | 0.0 | 11.55 Other | | 0.03538 | | | 1.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1749 ave 1749 max 1749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 3.7045 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.200405115111, Press = 127.143684452574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -14449.847 -14449.847 -14600.925 -14600.925 292.27061 292.27061 3234638.6 3234638.6 60.908179 60.908179 12000 -14450.37 -14450.37 -14600.255 -14600.255 289.96155 289.96155 3697886.3 3697886.3 55.153733 55.153733 Loop time of 2.80798 on 1 procs for 1000 steps with 4000 atoms Performance: 30.769 ns/day, 0.780 hours/ns, 356.127 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3131 | 2.3131 | 2.3131 | 0.0 | 82.38 Neigh | 0.073117 | 0.073117 | 0.073117 | 0.0 | 2.60 Comm | 0.036162 | 0.036162 | 0.036162 | 0.0 | 1.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33012 | 0.33012 | 0.33012 | 0.0 | 11.76 Other | | 0.05545 | | | 1.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1655 ave 1655 max 1655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13084 ave 13084 max 13084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13084 Ave neighs/atom = 3.271 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.169973585811, Press = 117.56768828426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.343 | 4.343 | 4.343 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -14450.37 -14450.37 -14600.255 -14600.255 289.96155 289.96155 3697886.3 3697886.3 55.153733 55.153733 13000 -14448.324 -14448.324 -14598.744 -14598.744 290.99708 290.99708 4217516.9 4217516.9 46.642475 46.642475 Loop time of 2.18526 on 1 procs for 1000 steps with 4000 atoms Performance: 39.538 ns/day, 0.607 hours/ns, 457.612 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5946 | 1.5946 | 1.5946 | 0.0 | 72.97 Neigh | 0.033505 | 0.033505 | 0.033505 | 0.0 | 1.53 Comm | 0.035123 | 0.035123 | 0.035123 | 0.0 | 1.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46733 | 0.46733 | 0.46733 | 0.0 | 21.39 Other | | 0.05466 | | | 2.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1583 ave 1583 max 1583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11376 ave 11376 max 11376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11376 Ave neighs/atom = 2.844 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.140800310433, Press = 109.272690216013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.36 | 4.36 | 4.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -14448.324 -14448.324 -14598.744 -14598.744 290.99708 290.99708 4217516.9 4217516.9 46.642475 46.642475 14000 -14444.267 -14444.267 -14597.814 -14597.814 297.04758 297.04758 4796721.2 4796721.2 40.546467 40.546467 Loop time of 2.29144 on 1 procs for 1000 steps with 4000 atoms Performance: 37.706 ns/day, 0.637 hours/ns, 436.407 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.671 | 1.671 | 1.671 | 0.0 | 72.92 Neigh | 0.12324 | 0.12324 | 0.12324 | 0.0 | 5.38 Comm | 0.053296 | 0.053296 | 0.053296 | 0.0 | 2.33 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.39933 | 0.39933 | 0.39933 | 0.0 | 17.43 Other | | 0.04455 | | | 1.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1547 ave 1547 max 1547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9864 ave 9864 max 9864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9864 Ave neighs/atom = 2.466 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.144641837861, Press = 101.948369666758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.399 | 4.399 | 4.399 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -14444.267 -14444.267 -14597.814 -14597.814 297.04758 297.04758 4796721.2 4796721.2 40.546467 40.546467 15000 -14444.636 -14444.636 -14597.041 -14597.041 294.83835 294.83835 5455212.5 5455212.5 34.358095 34.358095 Loop time of 2.47287 on 1 procs for 1000 steps with 4000 atoms Performance: 34.939 ns/day, 0.687 hours/ns, 404.389 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7445 | 1.7445 | 1.7445 | 0.0 | 70.55 Neigh | 0.22045 | 0.22045 | 0.22045 | 0.0 | 8.91 Comm | 0.034427 | 0.034427 | 0.034427 | 0.0 | 1.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39865 | 0.39865 | 0.39865 | 0.0 | 16.12 Other | | 0.07477 | | | 3.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1479 ave 1479 max 1479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8634 ave 8634 max 8634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8634 Ave neighs/atom = 2.1585 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.169291165459, Press = 95.5451327024315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.42 | 4.42 | 4.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -14444.636 -14444.636 -14597.041 -14597.041 294.83835 294.83835 5455212.5 5455212.5 34.358095 34.358095 16000 -14445.439 -14445.439 -14596.098 -14596.098 291.46025 291.46025 6188048 6188048 29.521699 29.521699 Loop time of 2.32333 on 1 procs for 1000 steps with 4000 atoms Performance: 37.188 ns/day, 0.645 hours/ns, 430.417 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6387 | 1.6387 | 1.6387 | 0.0 | 70.53 Neigh | 0.048498 | 0.048498 | 0.048498 | 0.0 | 2.09 Comm | 0.053788 | 0.053788 | 0.053788 | 0.0 | 2.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46745 | 0.46745 | 0.46745 | 0.0 | 20.12 Other | | 0.1149 | | | 4.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1393 ave 1393 max 1393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7626 ave 7626 max 7626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7626 Ave neighs/atom = 1.9065 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.16113725025, Press = 89.8010466200472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -14445.439 -14445.439 -14596.098 -14596.098 291.46025 291.46025 6188048 6188048 29.521699 29.521699 17000 -14443.207 -14443.207 -14595.635 -14595.635 294.88365 294.88365 7013498 7013498 26.416498 26.416498 Loop time of 2.15957 on 1 procs for 1000 steps with 4000 atoms Performance: 40.008 ns/day, 0.600 hours/ns, 463.055 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6248 | 1.6248 | 1.6248 | 0.0 | 75.24 Neigh | 0.068774 | 0.068774 | 0.068774 | 0.0 | 3.18 Comm | 0.033295 | 0.033295 | 0.033295 | 0.0 | 1.54 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39798 | 0.39798 | 0.39798 | 0.0 | 18.43 Other | | 0.03468 | | | 1.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1324 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6884 ave 6884 max 6884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6884 Ave neighs/atom = 1.721 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.132697858705, Press = 84.6626903711957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -14443.207 -14443.207 -14595.635 -14595.635 294.88365 294.88365 7013498 7013498 26.416498 26.416498 18000 -14443.349 -14443.349 -14595.312 -14595.312 293.982 293.982 7943970.4 7943970.4 22.643332 22.643332 Loop time of 1.95156 on 1 procs for 1000 steps with 4000 atoms Performance: 44.272 ns/day, 0.542 hours/ns, 512.412 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5001 | 1.5001 | 1.5001 | 0.0 | 76.87 Neigh | 0.067728 | 0.067728 | 0.067728 | 0.0 | 3.47 Comm | 0.012618 | 0.012618 | 0.012618 | 0.0 | 0.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32661 | 0.32661 | 0.32661 | 0.0 | 16.74 Other | | 0.04446 | | | 2.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1282 ave 1282 max 1282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6128 ave 6128 max 6128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6128 Ave neighs/atom = 1.532 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.085196825844, Press = 80.0454704085607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.538 | 4.538 | 4.538 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -14443.349 -14443.349 -14595.312 -14595.312 293.982 293.982 7943970.4 7943970.4 22.643332 22.643332 19000 -14443.109 -14443.109 -14594.823 -14594.823 293.50244 293.50244 8981083.7 8981083.7 19.726478 19.726478 Loop time of 1.91725 on 1 procs for 1000 steps with 4000 atoms Performance: 45.065 ns/day, 0.533 hours/ns, 521.580 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4261 | 1.4261 | 1.4261 | 0.0 | 74.38 Neigh | 0.067399 | 0.067399 | 0.067399 | 0.0 | 3.52 Comm | 0.032427 | 0.032427 | 0.032427 | 0.0 | 1.69 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.33683 | 0.33683 | 0.33683 | 0.0 | 17.57 Other | | 0.05448 | | | 2.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1228 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5358 ave 5358 max 5358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5358 Ave neighs/atom = 1.3395 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.106479115833, Press = 75.8489908348764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.593 | 4.593 | 4.593 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -14443.109 -14443.109 -14594.823 -14594.823 293.50244 293.50244 8981083.7 8981083.7 19.726478 19.726478 20000 -14444.267 -14444.267 -14594.267 -14594.267 290.1851 290.1851 10150741 10150741 16.870062 16.870062 Loop time of 1.96918 on 1 procs for 1000 steps with 4000 atoms Performance: 43.876 ns/day, 0.547 hours/ns, 507.827 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3558 | 1.3558 | 1.3558 | 0.0 | 68.85 Neigh | 0.090173 | 0.090173 | 0.090173 | 0.0 | 4.58 Comm | 0.011902 | 0.011902 | 0.011902 | 0.0 | 0.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.47704 | 0.47704 | 0.47704 | 0.0 | 24.23 Other | | 0.03422 | | | 1.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1152 ave 1152 max 1152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4894 Ave neighs/atom = 1.2235 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.12816133917, Press = 72.0371511502966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.653 | 4.653 | 4.653 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -14444.267 -14444.267 -14594.267 -14594.267 290.1851 290.1851 10150741 10150741 16.870062 16.870062 21000 -14440.058 -14440.058 -14593.886 -14593.886 297.59205 297.59205 11477091 11477091 15.486306 15.486306 Loop time of 1.87934 on 1 procs for 1000 steps with 4000 atoms Performance: 45.974 ns/day, 0.522 hours/ns, 532.102 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.325 | 1.325 | 1.325 | 0.0 | 70.50 Neigh | 0.089839 | 0.089839 | 0.089839 | 0.0 | 4.78 Comm | 0.051819 | 0.051819 | 0.051819 | 0.0 | 2.76 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39824 | 0.39824 | 0.39824 | 0.0 | 21.19 Other | | 0.0144 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1100 ave 1100 max 1100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4230 ave 4230 max 4230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4230 Ave neighs/atom = 1.0575 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.141915726268, Press = 68.5756283196178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.717 | 4.717 | 4.717 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -14440.058 -14440.058 -14593.886 -14593.886 297.59205 297.59205 11477091 11477091 15.486306 15.486306 22000 -14445.986 -14445.986 -14593.331 -14593.331 285.04819 285.04819 12947951 12947951 12.577275 12.577275 Loop time of 1.90166 on 1 procs for 1000 steps with 4000 atoms Performance: 45.434 ns/day, 0.528 hours/ns, 525.856 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4289 | 1.4289 | 1.4289 | 0.0 | 75.14 Neigh | 0.069303 | 0.069303 | 0.069303 | 0.0 | 3.64 Comm | 0.030988 | 0.030988 | 0.030988 | 0.0 | 1.63 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3386 | 0.3386 | 0.3386 | 0.0 | 17.81 Other | | 0.03385 | | | 1.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1043 ave 1043 max 1043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3752 Ave neighs/atom = 0.938 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.054033983886, Press = 65.3849724314659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.786 | 4.786 | 4.786 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -14445.986 -14445.986 -14593.331 -14593.331 285.04819 285.04819 12947951 12947951 12.577275 12.577275 23000 -14441.098 -14441.098 -14593.074 -14593.074 294.00615 294.00615 14610710 14610710 11.448026 11.448026 Loop time of 1.57583 on 1 procs for 1000 steps with 4000 atoms Performance: 54.828 ns/day, 0.438 hours/ns, 634.587 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0425 | 1.0425 | 1.0425 | 0.0 | 66.15 Neigh | 0.068498 | 0.068498 | 0.068498 | 0.0 | 4.35 Comm | 0.070869 | 0.070869 | 0.070869 | 0.0 | 4.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37955 | 0.37955 | 0.37955 | 0.0 | 24.09 Other | | 0.01442 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3250 ave 3250 max 3250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3250 Ave neighs/atom = 0.8125 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.034242272398, Press = 62.4590591419062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.861 | 4.861 | 4.861 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -14441.098 -14441.098 -14593.074 -14593.074 294.00615 294.00615 14610710 14610710 11.448026 11.448026 24000 -14440.47 -14440.47 -14592.864 -14592.864 294.81614 294.81614 16465566 16465566 10.205439 10.205439 Loop time of 1.77339 on 1 procs for 1000 steps with 4000 atoms Performance: 48.720 ns/day, 0.493 hours/ns, 563.892 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2138 | 1.2138 | 1.2138 | 0.0 | 68.45 Neigh | 0.083542 | 0.083542 | 0.083542 | 0.0 | 4.71 Comm | 0.010731 | 0.010731 | 0.010731 | 0.0 | 0.61 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.451 | 0.451 | 0.451 | 0.0 | 25.43 Other | | 0.01427 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 985 ave 985 max 985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2832 ave 2832 max 2832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2832 Ave neighs/atom = 0.708 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.006176389341, Press = 59.7571276744277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.94 | 4.94 | 4.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -14440.47 -14440.47 -14592.864 -14592.864 294.81614 294.81614 16465566 16465566 10.205439 10.205439 25000 -14438.895 -14438.895 -14592.538 -14592.538 297.2328 297.2328 18556080 18556080 9.0966986 9.0966986 Loop time of 1.85718 on 1 procs for 1000 steps with 4000 atoms Performance: 46.522 ns/day, 0.516 hours/ns, 538.452 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2683 | 1.2683 | 1.2683 | 0.0 | 68.29 Neigh | 0.073015 | 0.073015 | 0.073015 | 0.0 | 3.93 Comm | 0.030037 | 0.030037 | 0.030037 | 0.0 | 1.62 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47263 | 0.47263 | 0.47263 | 0.0 | 25.45 Other | | 0.01317 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 927 ave 927 max 927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2492 ave 2492 max 2492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2492 Ave neighs/atom = 0.623 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.037694025359, Press = 57.2619719108844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.07 | 5.07 | 5.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -14438.895 -14438.895 -14592.538 -14592.538 297.2328 297.2328 18556080 18556080 9.0966986 9.0966986 26000 -14445.972 -14445.972 -14592.479 -14592.479 283.42771 283.42771 20907871 20907871 7.6082829 7.6082829 Loop time of 1.64001 on 1 procs for 1000 steps with 4000 atoms Performance: 52.683 ns/day, 0.456 hours/ns, 609.754 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1402 | 1.1402 | 1.1402 | 0.0 | 69.53 Neigh | 0.11277 | 0.11277 | 0.11277 | 0.0 | 6.88 Comm | 0.0099292 | 0.0099292 | 0.0099292 | 0.0 | 0.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32373 | 0.32373 | 0.32373 | 0.0 | 19.74 Other | | 0.0533 | | | 3.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 867 ave 867 max 867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2232 ave 2232 max 2232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2232 Ave neighs/atom = 0.558 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.001632453598, Press = 54.9496720400426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.213 | 5.213 | 5.213 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -14445.972 -14445.972 -14592.479 -14592.479 283.42771 283.42771 20907871 20907871 7.6082829 7.6082829 27000 -14445.709 -14445.709 -14592.626 -14592.626 284.22024 284.22024 23555003 23555003 7.0602597 7.0602597 Loop time of 1.72524 on 1 procs for 1000 steps with 4000 atoms Performance: 50.080 ns/day, 0.479 hours/ns, 579.630 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2102 | 1.2102 | 1.2102 | 0.0 | 70.15 Neigh | 0.093693 | 0.093693 | 0.093693 | 0.0 | 5.43 Comm | 0.029792 | 0.029792 | 0.029792 | 0.0 | 1.73 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.35771 | 0.35771 | 0.35771 | 0.0 | 20.73 Other | | 0.03378 | | | 1.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 845 ave 845 max 845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1970 ave 1970 max 1970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1970 Ave neighs/atom = 0.4925 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.948645772515, Press = 52.8038593939562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.264 | 5.264 | 5.264 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -14445.709 -14445.709 -14592.626 -14592.626 284.22024 284.22024 23555003 23555003 7.0602597 7.0602597 28000 -14440.303 -14440.303 -14592.118 -14592.118 293.69723 293.69723 26512470 26512470 6.249923 6.249923 Loop time of 1.8225 on 1 procs for 1000 steps with 4000 atoms Performance: 47.407 ns/day, 0.506 hours/ns, 548.696 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1538 | 1.1538 | 1.1538 | 0.0 | 63.31 Neigh | 0.13166 | 0.13166 | 0.13166 | 0.0 | 7.22 Comm | 0.029446 | 0.029446 | 0.029446 | 0.0 | 1.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49426 | 0.49426 | 0.49426 | 0.0 | 27.12 Other | | 0.01327 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 809 ave 809 max 809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1800 Ave neighs/atom = 0.45 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.917925483169, Press = 50.8041224869692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -14440.303 -14440.303 -14592.118 -14592.118 293.69723 293.69723 26512470 26512470 6.249923 6.249923 29000 -14440.239 -14440.239 -14592.071 -14592.071 293.7297 293.7297 29840416 29840416 5.5369634 5.5369634 Loop time of 1.46151 on 1 procs for 1000 steps with 4000 atoms Performance: 59.117 ns/day, 0.406 hours/ns, 684.223 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96324 | 0.96324 | 0.96324 | 0.0 | 65.91 Neigh | 0.05724 | 0.05724 | 0.05724 | 0.0 | 3.92 Comm | 0.0096068 | 0.0096068 | 0.0096068 | 0.0 | 0.66 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3575 | 0.3575 | 0.3575 | 0.0 | 24.46 Other | | 0.07389 | | | 5.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 769 ave 769 max 769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1644 ave 1644 max 1644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1644 Ave neighs/atom = 0.411 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.908662130956, Press = 48.9387190554242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.54 | 5.54 | 5.54 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -14440.239 -14440.239 -14592.071 -14592.071 293.7297 293.7297 29840416 29840416 5.5369634 5.5369634 30000 -14438.329 -14438.329 -14592.002 -14592.002 297.29142 297.29142 33595495 33595495 4.9801927 4.9801927 Loop time of 1.95784 on 1 procs for 1000 steps with 4000 atoms Performance: 44.130 ns/day, 0.544 hours/ns, 510.767 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4379 | 1.4379 | 1.4379 | 0.0 | 73.44 Neigh | 0.099662 | 0.099662 | 0.099662 | 0.0 | 5.09 Comm | 0.029106 | 0.029106 | 0.029106 | 0.0 | 1.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37769 | 0.37769 | 0.37769 | 0.0 | 19.29 Other | | 0.01349 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 729 ave 729 max 729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1450 ave 1450 max 1450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1450 Ave neighs/atom = 0.3625 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.92934249573, Press = 47.1967717837703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.726 | 5.726 | 5.726 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -14438.329 -14438.329 -14592.002 -14592.002 297.29142 297.29142 33595495 33595495 4.9801927 4.9801927 31000 -14443.781 -14443.781 -14591.687 -14591.687 286.13425 286.13425 37795755 37795755 4.2640662 4.2640662 Loop time of 1.61281 on 1 procs for 1000 steps with 4000 atoms Performance: 53.571 ns/day, 0.448 hours/ns, 620.036 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0206 | 1.0206 | 1.0206 | 0.0 | 63.28 Neigh | 0.080052 | 0.080052 | 0.080052 | 0.0 | 4.96 Comm | 0.0088353 | 0.0088353 | 0.0088353 | 0.0 | 0.55 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.46952 | 0.46952 | 0.46952 | 0.0 | 29.11 Other | | 0.0338 | | | 2.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 683 ave 683 max 683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1296 Ave neighs/atom = 0.324 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.890064548565, Press = 45.5641221146292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.926 | 5.926 | 5.926 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -14443.781 -14443.781 -14591.687 -14591.687 286.13425 286.13425 37795755 37795755 4.2640662 4.2640662 32000 -14438.384 -14438.384 -14591.647 -14591.647 296.4982 296.4982 42530023 42530023 3.8656338 3.8656338 Loop time of 1.49346 on 1 procs for 1000 steps with 4000 atoms Performance: 57.852 ns/day, 0.415 hours/ns, 669.587 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93981 | 0.93981 | 0.93981 | 0.0 | 62.93 Neigh | 0.10413 | 0.10413 | 0.10413 | 0.0 | 6.97 Comm | 0.0086501 | 0.0086501 | 0.0086501 | 0.0 | 0.58 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38751 | 0.38751 | 0.38751 | 0.0 | 25.95 Other | | 0.05333 | | | 3.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 663 ave 663 max 663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1172 Ave neighs/atom = 0.293 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.904874301034, Press = 44.0337572374593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.144 | 6.144 | 6.144 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -14438.384 -14438.384 -14591.647 -14591.647 296.4982 296.4982 42530023 42530023 3.8656338 3.8656338 33000 -14441.9 -14441.9 -14591.612 -14591.612 289.6285 289.6285 47831461 47831461 3.3843673 3.3843673 Loop time of 1.67072 on 1 procs for 1000 steps with 4000 atoms Performance: 51.714 ns/day, 0.464 hours/ns, 598.545 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.053 | 1.053 | 1.053 | 0.0 | 63.02 Neigh | 0.18759 | 0.18759 | 0.18759 | 0.0 | 11.23 Comm | 0.028508 | 0.028508 | 0.028508 | 0.0 | 1.71 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32705 | 0.32705 | 0.32705 | 0.0 | 19.58 Other | | 0.07457 | | | 4.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 643 ave 643 max 643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1040 Ave neighs/atom = 0.26 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.897060704713, Press = 42.5950479208387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.377 | 6.377 | 6.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -14441.9 -14441.9 -14591.612 -14591.612 289.6285 289.6285 47831461 47831461 3.3843673 3.3843673 34000 -14439.333 -14439.333 -14591.446 -14591.446 294.2735 294.2735 53810556 53810556 3.0091775 3.0091775 Loop time of 1.5465 on 1 procs for 1000 steps with 4000 atoms Performance: 55.868 ns/day, 0.430 hours/ns, 646.619 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8879 | 0.8879 | 0.8879 | 0.0 | 57.41 Neigh | 0.12954 | 0.12954 | 0.12954 | 0.0 | 8.38 Comm | 0.0084364 | 0.0084364 | 0.0084364 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42727 | 0.42727 | 0.42727 | 0.0 | 27.63 Other | | 0.09332 | | | 6.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 614 ave 614 max 614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900 Ave neighs/atom = 0.225 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.931675046065, Press = 41.2418480667238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.628 | 6.628 | 6.628 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -14439.333 -14439.333 -14591.446 -14591.446 294.2735 294.2735 53810556 53810556 3.0091775 3.0091775 35000 -14440.723 -14440.723 -14591.452 -14591.452 291.59599 291.59599 60494616 60494616 2.7077248 2.7077248 Loop time of 1.59415 on 1 procs for 1000 steps with 4000 atoms Performance: 54.198 ns/day, 0.443 hours/ns, 627.293 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98432 | 0.98432 | 0.98432 | 0.0 | 61.75 Neigh | 0.15057 | 0.15057 | 0.15057 | 0.0 | 9.45 Comm | 0.048023 | 0.048023 | 0.048023 | 0.0 | 3.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39788 | 0.39788 | 0.39788 | 0.0 | 24.96 Other | | 0.01332 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 583 ave 583 max 583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 822 ave 822 max 822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 822 Ave neighs/atom = 0.2055 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.898539216222, Press = 39.9659152503913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.897 | 6.897 | 6.897 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -14440.723 -14440.723 -14591.452 -14591.452 291.59599 291.59599 60494616 60494616 2.7077248 2.7077248 36000 -14438.349 -14438.349 -14591.263 -14591.263 295.82233 295.82233 68022106 68022106 2.4138516 2.4138516 Loop time of 1.7656 on 1 procs for 1000 steps with 4000 atoms Performance: 48.935 ns/day, 0.490 hours/ns, 566.380 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0215 | 1.0215 | 1.0215 | 0.0 | 57.86 Neigh | 0.29432 | 0.29432 | 0.29432 | 0.0 | 16.67 Comm | 0.027892 | 0.027892 | 0.027892 | 0.0 | 1.58 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.36886 | 0.36886 | 0.36886 | 0.0 | 20.89 Other | | 0.053 | | | 3.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 560 ave 560 max 560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678 ave 678 max 678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678 Ave neighs/atom = 0.1695 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.882286258464, Press = 38.7620953305139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.185 | 7.185 | 7.185 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -14438.349 -14438.349 -14591.263 -14591.263 295.82233 295.82233 68022106 68022106 2.4138516 2.4138516 37000 -14442.271 -14442.271 -14591.336 -14591.336 288.37672 288.37672 76545490 76545490 2.107632 2.107632 Loop time of 1.41194 on 1 procs for 1000 steps with 4000 atoms Performance: 61.192 ns/day, 0.392 hours/ns, 708.244 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76697 | 0.76697 | 0.76697 | 0.0 | 54.32 Neigh | 0.14015 | 0.14015 | 0.14015 | 0.0 | 9.93 Comm | 0.067841 | 0.067841 | 0.067841 | 0.0 | 4.80 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42424 | 0.42424 | 0.42424 | 0.0 | 30.05 Other | | 0.0127 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 533 ave 533 max 533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 596 ave 596 max 596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596 Ave neighs/atom = 0.149 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.897285043249, Press = 37.6250362240996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.598 | 7.598 | 7.598 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -14442.271 -14442.271 -14591.336 -14591.336 288.37672 288.37672 76545490 76545490 2.107632 2.107632 38000 -14437.514 -14437.514 -14591.179 -14591.179 297.27401 297.27401 86050406 86050406 1.9223176 1.9223176 Loop time of 1.67448 on 1 procs for 1000 steps with 4000 atoms Performance: 51.598 ns/day, 0.465 hours/ns, 597.199 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0327 | 1.0327 | 1.0327 | 0.0 | 61.67 Neigh | 0.15669 | 0.15669 | 0.15669 | 0.0 | 9.36 Comm | 0.047647 | 0.047647 | 0.047647 | 0.0 | 2.85 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42448 | 0.42448 | 0.42448 | 0.0 | 25.35 Other | | 0.01293 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 507 ave 507 max 507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564 ave 564 max 564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564 Ave neighs/atom = 0.141 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.905751462786, Press = 36.5486046015126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.047 | 8.047 | 8.047 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -14437.514 -14437.514 -14591.179 -14591.179 297.27401 297.27401 86050406 86050406 1.9223176 1.9223176 39000 -14442.349 -14442.349 -14591.208 -14591.208 287.97811 287.97811 96785028 96785028 1.642636 1.642636 Loop time of 1.54382 on 1 procs for 1000 steps with 4000 atoms Performance: 55.965 ns/day, 0.429 hours/ns, 647.746 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85986 | 0.85986 | 0.85986 | 0.0 | 55.70 Neigh | 0.15053 | 0.15053 | 0.15053 | 0.0 | 9.75 Comm | 0.0076244 | 0.0076244 | 0.0076244 | 0.0 | 0.49 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.51348 | 0.51348 | 0.51348 | 0.0 | 33.26 Other | | 0.01229 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 485 ave 485 max 485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 486 ave 486 max 486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486 Ave neighs/atom = 0.1215 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.877476969471, Press = 35.5290221890493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.407 | 8.407 | 8.407 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -14442.349 -14442.349 -14591.208 -14591.208 287.97811 287.97811 96785028 96785028 1.642636 1.642636 40000 -14439.556 -14439.556 -14591.151 -14591.151 293.2701 293.2701 1.0883023e+08 1.0883023e+08 1.5035064 1.5035064 Loop time of 1.52963 on 1 procs for 1000 steps with 4000 atoms Performance: 56.484 ns/day, 0.425 hours/ns, 653.753 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94245 | 0.94245 | 0.94245 | 0.0 | 61.61 Neigh | 0.23604 | 0.23604 | 0.23604 | 0.0 | 15.43 Comm | 0.0070305 | 0.0070305 | 0.0070305 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29197 | 0.29197 | 0.29197 | 0.0 | 19.09 Other | | 0.0521 | | | 3.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 471 ave 471 max 471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446 ave 446 max 446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446 Ave neighs/atom = 0.1115 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.862755523335, Press = 34.5618127033405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.922 | 8.922 | 8.922 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -14439.556 -14439.556 -14591.151 -14591.151 293.2701 293.2701 1.0883023e+08 1.0883023e+08 1.5035064 1.5035064 41000 -14438.774 -14438.774 -14591.101 -14591.101 294.68724 294.68724 1.2237439e+08 1.2237439e+08 1.3301901 1.3301901 Loop time of 1.60689 on 1 procs for 1000 steps with 4000 atoms Performance: 53.768 ns/day, 0.446 hours/ns, 622.319 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9452 | 0.9452 | 0.9452 | 0.0 | 58.82 Neigh | 0.23723 | 0.23723 | 0.23723 | 0.0 | 14.76 Comm | 0.0071435 | 0.0071435 | 0.0071435 | 0.0 | 0.44 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.39486 | 0.39486 | 0.39486 | 0.0 | 24.57 Other | | 0.02241 | | | 1.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 394 ave 394 max 394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 394 Ave neighs/atom = 0.0985 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.862093026195, Press = 33.643297495685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.476 | 9.476 | 9.476 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -14438.774 -14438.774 -14591.101 -14591.101 294.68724 294.68724 1.2237439e+08 1.2237439e+08 1.3301901 1.3301901 42000 -14439.017 -14439.017 -14591.147 -14591.147 294.30518 294.30518 1.376283e+08 1.376283e+08 1.1950157 1.1950157 Loop time of 1.64697 on 1 procs for 1000 steps with 4000 atoms Performance: 52.460 ns/day, 0.457 hours/ns, 607.176 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82124 | 0.82124 | 0.82124 | 0.0 | 49.86 Neigh | 0.263 | 0.263 | 0.263 | 0.0 | 15.97 Comm | 0.0076883 | 0.0076883 | 0.0076883 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.52196 | 0.52196 | 0.52196 | 0.0 | 31.69 Other | | 0.03305 | | | 2.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 436 ave 436 max 436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 370 ave 370 max 370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 370 Ave neighs/atom = 0.0925 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.850114202413, Press = 32.7701539694386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -14439.017 -14439.017 -14591.147 -14591.147 294.30518 294.30518 1.376283e+08 1.376283e+08 1.1950157 1.1950157 43000 -14438.317 -14438.317 -14591.054 -14591.054 295.48052 295.48052 1.5483455e+08 1.5483455e+08 1.0638611 1.0638611 Loop time of 1.75419 on 1 procs for 1000 steps with 4000 atoms Performance: 49.253 ns/day, 0.487 hours/ns, 570.063 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90527 | 0.90527 | 0.90527 | 0.0 | 51.61 Neigh | 0.32916 | 0.32916 | 0.32916 | 0.0 | 18.76 Comm | 0.030482 | 0.030482 | 0.030482 | 0.0 | 1.74 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47677 | 0.47677 | 0.47677 | 0.0 | 27.18 Other | | 0.01247 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 418 ave 418 max 418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340 ave 340 max 340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340 Ave neighs/atom = 0.085 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.88097996514, Press = 31.9393235386216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.87 | 10.87 | 10.87 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -14438.317 -14438.317 -14591.054 -14591.054 295.48052 295.48052 1.5483455e+08 1.5483455e+08 1.0638611 1.0638611 44000 -14439.512 -14439.512 -14591.012 -14591.012 293.08671 293.08671 1.7412139e+08 1.7412139e+08 0.93203226 0.93203226 Loop time of 1.79125 on 1 procs for 1000 steps with 4000 atoms Performance: 48.234 ns/day, 0.498 hours/ns, 558.269 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96903 | 0.96903 | 0.96903 | 0.0 | 54.10 Neigh | 0.34339 | 0.34339 | 0.34339 | 0.0 | 19.17 Comm | 0.027364 | 0.027364 | 0.027364 | 0.0 | 1.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39909 | 0.39909 | 0.39909 | 0.0 | 22.28 Other | | 0.05234 | | | 2.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 416 ave 416 max 416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274 Ave neighs/atom = 0.0685 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.884802674672, Press = 31.1476997460068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.75 | 11.75 | 11.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -14439.512 -14439.512 -14591.012 -14591.012 293.08671 293.08671 1.7412139e+08 1.7412139e+08 0.93203226 0.93203226 45000 -14441.104 -14441.104 -14590.967 -14590.967 289.92015 289.92015 1.957267e+08 1.957267e+08 0.8166843 0.8166843 Loop time of 1.74183 on 1 procs for 1000 steps with 4000 atoms Performance: 49.603 ns/day, 0.484 hours/ns, 574.110 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88712 | 0.88712 | 0.88712 | 0.0 | 50.93 Neigh | 0.33113 | 0.33113 | 0.33113 | 0.0 | 19.01 Comm | 0.027528 | 0.027528 | 0.027528 | 0.0 | 1.58 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46334 | 0.46334 | 0.46334 | 0.0 | 26.60 Other | | 0.03268 | | | 1.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 391 ave 391 max 391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244 ave 244 max 244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244 Ave neighs/atom = 0.061 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.845577243893, Press = 30.3927251912681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.09 | 13.09 | 13.09 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -14441.104 -14441.104 -14590.967 -14590.967 289.92015 289.92015 1.957267e+08 1.957267e+08 0.8166843 0.8166843 46000 -14439.504 -14439.504 -14590.922 -14590.922 292.92987 292.92987 2.2003917e+08 2.2003917e+08 0.73421058 0.73421058 Loop time of 1.81089 on 1 procs for 1000 steps with 4000 atoms Performance: 47.711 ns/day, 0.503 hours/ns, 552.214 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85112 | 0.85112 | 0.85112 | 0.0 | 47.00 Neigh | 0.38948 | 0.38948 | 0.38948 | 0.0 | 21.51 Comm | 0.0072415 | 0.0072415 | 0.0072415 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47642 | 0.47642 | 0.47642 | 0.0 | 26.31 Other | | 0.0866 | | | 4.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 389 ave 389 max 389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244 ave 244 max 244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244 Ave neighs/atom = 0.061 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.830057571905, Press = 29.6721604472281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.93 | 13.93 | 13.93 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -14439.504 -14439.504 -14590.922 -14590.922 292.92987 292.92987 2.2003917e+08 2.2003917e+08 0.73421058 0.73421058 47000 -14438.808 -14438.808 -14590.914 -14590.914 294.26089 294.26089 2.473798e+08 2.473798e+08 0.65585885 0.65585885 Loop time of 1.77493 on 1 procs for 1000 steps with 4000 atoms Performance: 48.678 ns/day, 0.493 hours/ns, 563.402 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83965 | 0.83965 | 0.83965 | 0.0 | 47.31 Neigh | 0.44121 | 0.44121 | 0.44121 | 0.0 | 24.86 Comm | 0.043871 | 0.043871 | 0.043871 | 0.0 | 2.47 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.39763 | 0.39763 | 0.39763 | 0.0 | 22.40 Other | | 0.05253 | | | 2.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 356 ave 356 max 356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204 Ave neighs/atom = 0.051 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.815047033379, Press = 28.9837996160436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -14438.808 -14438.808 -14590.914 -14590.914 294.26089 294.26089 2.473798e+08 2.473798e+08 0.65585885 0.65585885 48000 -14439.826 -14439.826 -14590.936 -14590.936 292.33266 292.33266 2.782054e+08 2.782054e+08 0.5789877 0.5789877 Loop time of 1.65042 on 1 procs for 1000 steps with 4000 atoms Performance: 52.350 ns/day, 0.458 hours/ns, 605.906 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79766 | 0.79766 | 0.79766 | 0.0 | 48.33 Neigh | 0.45787 | 0.45787 | 0.45787 | 0.0 | 27.74 Comm | 0.0068181 | 0.0068181 | 0.0068181 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35608 | 0.35608 | 0.35608 | 0.0 | 21.57 Other | | 0.03196 | | | 1.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 333 ave 333 max 333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206 ave 206 max 206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206 Ave neighs/atom = 0.0515 Neighbor list builds = 44 Dangerous builds = 0 if "${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 278205403.470427 A^3 has become larger than 262157257.791855 A^3. Aborting calculation. Total wall time: 0:02:06