# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.252865672111511*${_u_distance} variable latticeconst_converted equal 5.252865672111511*1 lattice fcc ${latticeconst_converted} lattice fcc 5.25286567211151 Lattice spacing in x,y,z = 5.25287 5.25287 5.25287 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.5287 52.5287 52.5287) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000374079 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim Morse_QuinticSmoothed_Jelinek_1972_Ar__MO_908645784389_002 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 144940.209626461 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144940.209626461/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144940.209626461/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 144940.209626461/(1*1*${_u_distance}) variable V0_metal equal 144940.209626461/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 144940.209626461*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 144940.209626461 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -212.7594 -212.7594 -374.63018 -374.63018 313.15 313.15 144940.21 144940.21 1192.8854 1192.8854 1000 -47.032576 -47.032576 -199.59149 -199.59149 295.13556 295.13556 197969.13 197969.13 1826.6611 1826.6611 Loop time of 16.6981 on 1 procs for 1000 steps with 4000 atoms Performance: 5.174 ns/day, 4.638 hours/ns, 59.887 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.875 | 15.875 | 15.875 | 0.0 | 95.07 Neigh | 0.37481 | 0.37481 | 0.37481 | 0.0 | 2.24 Comm | 0.062624 | 0.062624 | 0.062624 | 0.0 | 0.38 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.36765 | 0.36765 | 0.36765 | 0.0 | 2.20 Other | | 0.01831 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350860 ave 350860 max 350860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350860 Ave neighs/atom = 87.715 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -47.032576 -47.032576 -199.59149 -199.59149 295.13556 295.13556 197969.13 197969.13 1826.6611 1826.6611 2000 9.287689 9.287689 -148.89149 -148.89149 306.00835 306.00835 259237.87 259237.87 950.89253 950.89253 Loop time of 12.5208 on 1 procs for 1000 steps with 4000 atoms Performance: 6.901 ns/day, 3.478 hours/ns, 79.867 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.718 | 11.718 | 11.718 | 0.0 | 93.59 Neigh | 0.30097 | 0.30097 | 0.30097 | 0.0 | 2.40 Comm | 0.079404 | 0.079404 | 0.079404 | 0.0 | 0.63 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.36495 | 0.36495 | 0.36495 | 0.0 | 2.91 Other | | 0.05752 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5259 ave 5259 max 5259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268946 ave 268946 max 268946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268946 Ave neighs/atom = 67.2365 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 9.287689 9.287689 -148.89149 -148.89149 306.00835 306.00835 259237.87 259237.87 950.89253 950.89253 3000 40.710459 40.710459 -124.66513 -124.66513 319.93029 319.93029 319026.25 319026.25 560.45116 560.45116 Loop time of 10.1201 on 1 procs for 1000 steps with 4000 atoms Performance: 8.537 ns/day, 2.811 hours/ns, 98.813 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3902 | 9.3902 | 9.3902 | 0.0 | 92.79 Neigh | 0.31229 | 0.31229 | 0.31229 | 0.0 | 3.09 Comm | 0.11656 | 0.11656 | 0.11656 | 0.0 | 1.15 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.2838 | 0.2838 | 0.2838 | 0.0 | 2.80 Other | | 0.01727 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4835 ave 4835 max 4835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217698 ave 217698 max 217698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217698 Ave neighs/atom = 54.4245 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.38 | 5.38 | 5.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 40.710459 40.710459 -124.66513 -124.66513 319.93029 319.93029 319026.25 319026.25 560.45116 560.45116 4000 61.473921 61.473921 -102.72953 -102.72953 317.66271 317.66271 383912.02 383912.02 438.88654 438.88654 Loop time of 8.58875 on 1 procs for 1000 steps with 4000 atoms Performance: 10.060 ns/day, 2.386 hours/ns, 116.431 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7874 | 7.7874 | 7.7874 | 0.0 | 90.67 Neigh | 0.36634 | 0.36634 | 0.36634 | 0.0 | 4.27 Comm | 0.054309 | 0.054309 | 0.054309 | 0.0 | 0.63 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.36349 | 0.36349 | 0.36349 | 0.0 | 4.23 Other | | 0.01716 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181598 ave 181598 max 181598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181598 Ave neighs/atom = 45.3995 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.384 | 5.384 | 5.384 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 61.473921 61.473921 -102.72953 -102.72953 317.66271 317.66271 383912.02 383912.02 438.88654 438.88654 5000 71.884095 71.884095 -87.830961 -87.830961 308.97961 308.97961 456885.47 456885.47 327.97828 327.97828 Loop time of 7.68031 on 1 procs for 1000 steps with 4000 atoms Performance: 11.250 ns/day, 2.133 hours/ns, 130.203 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8659 | 6.8659 | 6.8659 | 0.0 | 89.40 Neigh | 0.33387 | 0.33387 | 0.33387 | 0.0 | 4.35 Comm | 0.031951 | 0.031951 | 0.031951 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39179 | 0.39179 | 0.39179 | 0.0 | 5.10 Other | | 0.05676 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4211 ave 4211 max 4211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 153106 ave 153106 max 153106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153106 Ave neighs/atom = 38.2765 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.511841699912, Press = 326.608210004006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.389 | 5.389 | 5.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 71.884095 71.884095 -87.830961 -87.830961 308.97961 308.97961 456885.47 456885.47 327.97828 327.97828 6000 86.416951 86.416951 -74.956997 -74.956997 312.18884 312.18884 541250.04 541250.04 295.97982 295.97982 Loop time of 6.29007 on 1 procs for 1000 steps with 4000 atoms Performance: 13.736 ns/day, 1.747 hours/ns, 158.981 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6305 | 5.6305 | 5.6305 | 0.0 | 89.51 Neigh | 0.25651 | 0.25651 | 0.25651 | 0.0 | 4.08 Comm | 0.13038 | 0.13038 | 0.13038 | 0.0 | 2.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25597 | 0.25597 | 0.25597 | 0.0 | 4.07 Other | | 0.01671 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3914 ave 3914 max 3914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130402 ave 130402 max 130402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130402 Ave neighs/atom = 32.6005 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.907207299004, Press = 318.432260413645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.394 | 5.394 | 5.394 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 86.416951 86.416951 -74.956997 -74.956997 312.18884 312.18884 541250.04 541250.04 295.97982 295.97982 7000 99.126929 99.126929 -64.531384 -64.531384 316.60811 316.60811 639319.53 639319.53 237.70625 237.70625 Loop time of 5.57432 on 1 procs for 1000 steps with 4000 atoms Performance: 15.500 ns/day, 1.548 hours/ns, 179.394 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.96 | 4.96 | 4.96 | 0.0 | 88.98 Neigh | 0.23242 | 0.23242 | 0.23242 | 0.0 | 4.17 Comm | 0.028406 | 0.028406 | 0.028406 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33706 | 0.33706 | 0.33706 | 0.0 | 6.05 Other | | 0.01636 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3691 ave 3691 max 3691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110888 ave 110888 max 110888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110888 Ave neighs/atom = 27.722 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.977136566197, Press = 292.520292154432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.394 | 5.394 | 5.394 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 99.126929 99.126929 -64.531384 -64.531384 316.60811 316.60811 639319.53 639319.53 237.70625 237.70625 8000 107.02637 107.02637 -55.477598 -55.477598 314.37494 314.37494 753884.26 753884.26 205.21205 205.21205 Loop time of 5.06033 on 1 procs for 1000 steps with 4000 atoms Performance: 17.074 ns/day, 1.406 hours/ns, 197.616 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4362 | 4.4362 | 4.4362 | 0.0 | 87.67 Neigh | 0.24227 | 0.24227 | 0.24227 | 0.0 | 4.79 Comm | 0.092117 | 0.092117 | 0.092117 | 0.0 | 1.82 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25411 | 0.25411 | 0.25411 | 0.0 | 5.02 Other | | 0.03563 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3435 ave 3435 max 3435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 94348 ave 94348 max 94348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94348 Ave neighs/atom = 23.587 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.073482074124, Press = 269.767660610468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.4 | 5.4 | 5.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 107.02637 107.02637 -55.477598 -55.477598 314.37494 314.37494 753884.26 753884.26 205.21205 205.21205 9000 114.5909 114.5909 -47.162098 -47.162098 312.92215 312.92215 886845.41 886845.41 177.73807 177.73807 Loop time of 4.34246 on 1 procs for 1000 steps with 4000 atoms Performance: 19.897 ns/day, 1.206 hours/ns, 230.284 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8471 | 3.8471 | 3.8471 | 0.0 | 88.59 Neigh | 0.17319 | 0.17319 | 0.17319 | 0.0 | 3.99 Comm | 0.024974 | 0.024974 | 0.024974 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28187 | 0.28187 | 0.28187 | 0.0 | 6.49 Other | | 0.0153 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3274 ave 3274 max 3274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79984 ave 79984 max 79984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79984 Ave neighs/atom = 19.996 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.102470246523, Press = 249.303776943797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.407 | 5.407 | 5.407 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 114.5909 114.5909 -47.162098 -47.162098 312.92215 312.92215 886845.41 886845.41 177.73807 177.73807 10000 121.48183 121.48183 -40.1979 -40.1979 312.78041 312.78041 1047101.7 1047101.7 148.24772 148.24772 Loop time of 4.05308 on 1 procs for 1000 steps with 4000 atoms Performance: 21.317 ns/day, 1.126 hours/ns, 246.726 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4799 | 3.4799 | 3.4799 | 0.0 | 85.86 Neigh | 0.20857 | 0.20857 | 0.20857 | 0.0 | 5.15 Comm | 0.044266 | 0.044266 | 0.044266 | 0.0 | 1.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30462 | 0.30462 | 0.30462 | 0.0 | 7.52 Other | | 0.01568 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3092 ave 3092 max 3092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67882 ave 67882 max 67882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67882 Ave neighs/atom = 16.9705 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.130251997358, Press = 232.737765492705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.421 | 5.421 | 5.421 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 121.48183 121.48183 -40.1979 -40.1979 312.78041 312.78041 1047101.7 1047101.7 148.24772 148.24772 11000 127.92692 127.92692 -34.624891 -34.624891 314.46751 314.46751 1234646.8 1234646.8 126.09177 126.09177 Loop time of 3.62891 on 1 procs for 1000 steps with 4000 atoms Performance: 23.809 ns/day, 1.008 hours/ns, 275.565 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8868 | 2.8868 | 2.8868 | 0.0 | 79.55 Neigh | 0.22545 | 0.22545 | 0.22545 | 0.0 | 6.21 Comm | 0.063399 | 0.063399 | 0.063399 | 0.0 | 1.75 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.39776 | 0.39776 | 0.39776 | 0.0 | 10.96 Other | | 0.05549 | | | 1.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2896 ave 2896 max 2896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57934 ave 57934 max 57934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57934 Ave neighs/atom = 14.4835 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.069504074907, Press = 217.39738141138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.429 | 5.429 | 5.429 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 127.92692 127.92692 -34.624891 -34.624891 314.46751 314.46751 1234646.8 1234646.8 126.09177 126.09177 12000 132.78753 132.78753 -29.88156 -29.88156 314.69439 314.69439 1456023.4 1456023.4 110.79889 110.79889 Loop time of 2.82737 on 1 procs for 1000 steps with 4000 atoms Performance: 30.558 ns/day, 0.785 hours/ns, 353.686 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3152 | 2.3152 | 2.3152 | 0.0 | 81.89 Neigh | 0.15168 | 0.15168 | 0.15168 | 0.0 | 5.36 Comm | 0.071759 | 0.071759 | 0.071759 | 0.0 | 2.54 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.27378 | 0.27378 | 0.27378 | 0.0 | 9.68 Other | | 0.01488 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2717 ave 2717 max 2717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49058 ave 49058 max 49058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49058 Ave neighs/atom = 12.2645 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.100025555691, Press = 203.592081082205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.438 | 5.438 | 5.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 132.78753 132.78753 -29.88156 -29.88156 314.69439 314.69439 1456023.4 1456023.4 110.79889 110.79889 13000 136.70308 136.70308 -24.229768 -24.229768 311.3355 311.3355 1717357.9 1717357.9 92.815836 92.815836 Loop time of 2.83796 on 1 procs for 1000 steps with 4000 atoms Performance: 30.444 ns/day, 0.788 hours/ns, 352.365 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2152 | 2.2152 | 2.2152 | 0.0 | 78.05 Neigh | 0.16325 | 0.16325 | 0.16325 | 0.0 | 5.75 Comm | 0.060656 | 0.060656 | 0.060656 | 0.0 | 2.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38402 | 0.38402 | 0.38402 | 0.0 | 13.53 Other | | 0.01483 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2494 ave 2494 max 2494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42152 ave 42152 max 42152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42152 Ave neighs/atom = 10.538 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.955994701118, Press = 191.080158659645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.447 | 5.447 | 5.447 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 136.70308 136.70308 -24.229768 -24.229768 311.3355 311.3355 1717357.9 1717357.9 92.815836 92.815836 14000 136.47447 136.47447 -22.487789 -22.487789 307.52326 307.52326 2025094.1 2025094.1 78.814893 78.814893 Loop time of 2.24591 on 1 procs for 1000 steps with 4000 atoms Performance: 38.470 ns/day, 0.624 hours/ns, 445.253 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8394 | 1.8394 | 1.8394 | 0.0 | 81.90 Neigh | 0.099332 | 0.099332 | 0.099332 | 0.0 | 4.42 Comm | 0.019288 | 0.019288 | 0.019288 | 0.0 | 0.86 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.26321 | 0.26321 | 0.26321 | 0.0 | 11.72 Other | | 0.02468 | | | 1.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2327 ave 2327 max 2327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35434 ave 35434 max 35434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35434 Ave neighs/atom = 8.8585 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.958590766133, Press = 179.633642102589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.457 | 5.457 | 5.457 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 136.47447 136.47447 -22.487789 -22.487789 307.52326 307.52326 2025094.1 2025094.1 78.814893 78.814893 15000 144.42411 144.42411 -18.795094 -18.795094 315.75862 315.75862 2385679.3 2385679.3 70.292129 70.292129 Loop time of 2.25378 on 1 procs for 1000 steps with 4000 atoms Performance: 38.336 ns/day, 0.626 hours/ns, 443.699 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6461 | 1.6461 | 1.6461 | 0.0 | 73.04 Neigh | 0.076272 | 0.076272 | 0.076272 | 0.0 | 3.38 Comm | 0.043297 | 0.043297 | 0.043297 | 0.0 | 1.92 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44266 | 0.44266 | 0.44266 | 0.0 | 19.64 Other | | 0.04543 | | | 2.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2150 ave 2150 max 2150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30330 ave 30330 max 30330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30330 Ave neighs/atom = 7.5825 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.936259637281, Press = 169.163523682222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.479 | 5.479 | 5.479 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 144.42411 144.42411 -18.795094 -18.795094 315.75862 315.75862 2385679.3 2385679.3 70.292129 70.292129 16000 147.52161 147.52161 -15.153507 -15.153507 314.70604 314.70604 2811859.6 2811859.6 58.788028 58.788028 Loop time of 2.0435 on 1 procs for 1000 steps with 4000 atoms Performance: 42.280 ns/day, 0.568 hours/ns, 489.357 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5654 | 1.5654 | 1.5654 | 0.0 | 76.60 Neigh | 0.088516 | 0.088516 | 0.088516 | 0.0 | 4.33 Comm | 0.017837 | 0.017837 | 0.017837 | 0.0 | 0.87 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.31746 | 0.31746 | 0.31746 | 0.0 | 15.54 Other | | 0.05429 | | | 2.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2079 ave 2079 max 2079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25738 ave 25738 max 25738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25738 Ave neighs/atom = 6.4345 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.971431379233, Press = 159.628429190205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 147.52161 147.52161 -15.153507 -15.153507 314.70604 314.70604 2811859.6 2811859.6 58.788028 58.788028 17000 148.2703 148.2703 -13.96036 -13.96036 313.84621 313.84621 3316586.4 3316586.4 50.60589 50.60589 Loop time of 1.74274 on 1 procs for 1000 steps with 4000 atoms Performance: 49.577 ns/day, 0.484 hours/ns, 573.808 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2935 | 1.2935 | 1.2935 | 0.0 | 74.22 Neigh | 0.07019 | 0.07019 | 0.07019 | 0.0 | 4.03 Comm | 0.037221 | 0.037221 | 0.037221 | 0.0 | 2.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3277 | 0.3277 | 0.3277 | 0.0 | 18.80 Other | | 0.01411 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1970 ave 1970 max 1970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21670 ave 21670 max 21670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21670 Ave neighs/atom = 5.4175 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.986763174308, Press = 150.934337452573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.517 | 5.517 | 5.517 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 148.2703 148.2703 -13.96036 -13.96036 313.84621 313.84621 3316586.4 3316586.4 50.60589 50.60589 18000 149.63846 149.63846 -11.999529 -11.999529 312.69966 312.69966 3908576.8 3908576.8 42.139014 42.139014 Loop time of 1.55153 on 1 procs for 1000 steps with 4000 atoms Performance: 55.687 ns/day, 0.431 hours/ns, 644.524 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0474 | 1.0474 | 1.0474 | 0.0 | 67.51 Neigh | 0.085565 | 0.085565 | 0.085565 | 0.0 | 5.51 Comm | 0.065642 | 0.065642 | 0.065642 | 0.0 | 4.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.33949 | 0.33949 | 0.33949 | 0.0 | 21.88 Other | | 0.01338 | | | 0.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1846 ave 1846 max 1846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18498 ave 18498 max 18498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18498 Ave neighs/atom = 4.6245 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.984065321066, Press = 142.932907847243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.547 | 5.547 | 5.547 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 149.63846 149.63846 -11.999529 -11.999529 312.69966 312.69966 3908576.8 3908576.8 42.139014 42.139014 19000 151.52501 151.52501 -9.7277095 -9.7277095 311.95432 311.95432 4605646.6 4605646.6 36.177323 36.177323 Loop time of 1.5067 on 1 procs for 1000 steps with 4000 atoms Performance: 57.344 ns/day, 0.419 hours/ns, 663.704 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0786 | 1.0786 | 1.0786 | 0.0 | 71.59 Neigh | 0.083502 | 0.083502 | 0.083502 | 0.0 | 5.54 Comm | 0.035482 | 0.035482 | 0.035482 | 0.0 | 2.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29519 | 0.29519 | 0.29519 | 0.0 | 19.59 Other | | 0.01385 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1694 ave 1694 max 1694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15594 ave 15594 max 15594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15594 Ave neighs/atom = 3.8985 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.023714611883, Press = 135.58212744708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.563 | 5.563 | 5.563 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 151.52501 151.52501 -9.7277095 -9.7277095 311.95432 311.95432 4605646.6 4605646.6 36.177323 36.177323 20000 154.36288 154.36288 -8.3040409 -8.3040409 314.69018 314.69018 5427755.1 5427755.1 30.827002 30.827002 Loop time of 1.33213 on 1 procs for 1000 steps with 4000 atoms Performance: 64.858 ns/day, 0.370 hours/ns, 750.677 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93879 | 0.93879 | 0.93879 | 0.0 | 70.47 Neigh | 0.061165 | 0.061165 | 0.061165 | 0.0 | 4.59 Comm | 0.014055 | 0.014055 | 0.014055 | 0.0 | 1.06 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30518 | 0.30518 | 0.30518 | 0.0 | 22.91 Other | | 0.0129 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1584 ave 1584 max 1584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13190 ave 13190 max 13190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13190 Ave neighs/atom = 3.2975 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.930305064267, Press = 128.828617309606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.598 | 5.598 | 5.598 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 154.36288 154.36288 -8.3040409 -8.3040409 314.69018 314.69018 5427755.1 5427755.1 30.827002 30.827002 21000 155.65713 155.65713 -7.026005 -7.026005 314.72155 314.72155 6394328.8 6394328.8 26.650039 26.650039 Loop time of 1.32826 on 1 procs for 1000 steps with 4000 atoms Performance: 65.048 ns/day, 0.369 hours/ns, 752.866 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94292 | 0.94292 | 0.94292 | 0.0 | 70.99 Neigh | 0.062674 | 0.062674 | 0.062674 | 0.0 | 4.72 Comm | 0.014087 | 0.014087 | 0.014087 | 0.0 | 1.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.295 | 0.295 | 0.295 | 0.0 | 22.21 Other | | 0.01355 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1483 ave 1483 max 1483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11466 ave 11466 max 11466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11466 Ave neighs/atom = 2.8665 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.013887823919, Press = 122.605376632067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.636 | 5.636 | 5.636 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 155.65713 155.65713 -7.026005 -7.026005 314.72155 314.72155 6394328.8 6394328.8 26.650039 26.650039 22000 157.91786 157.91786 -6.1192115 -6.1192115 317.34083 317.34083 7534112.9 7534112.9 23.002657 23.002657 Loop time of 1.22449 on 1 procs for 1000 steps with 4000 atoms Performance: 70.560 ns/day, 0.340 hours/ns, 816.669 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8273 | 0.8273 | 0.8273 | 0.0 | 67.56 Neigh | 0.060713 | 0.060713 | 0.060713 | 0.0 | 4.96 Comm | 0.013481 | 0.013481 | 0.013481 | 0.0 | 1.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28938 | 0.28938 | 0.28938 | 0.0 | 23.63 Other | | 0.03358 | | | 2.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1403 ave 1403 max 1403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9692 ave 9692 max 9692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9692 Ave neighs/atom = 2.423 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.019845780486, Press = 116.864700312071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.679 | 5.679 | 5.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 157.91786 157.91786 -6.1192115 -6.1192115 317.34083 317.34083 7534112.9 7534112.9 23.002657 23.002657 23000 156.96193 156.96193 -5.1299038 -5.1299038 313.57765 313.57765 8871933.4 8871933.4 19.084116 19.084116 Loop time of 1.18078 on 1 procs for 1000 steps with 4000 atoms Performance: 73.172 ns/day, 0.328 hours/ns, 846.896 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72193 | 0.72193 | 0.72193 | 0.0 | 61.14 Neigh | 0.079705 | 0.079705 | 0.079705 | 0.0 | 6.75 Comm | 0.053335 | 0.053335 | 0.053335 | 0.0 | 4.52 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.3127 | 0.3127 | 0.3127 | 0.0 | 26.48 Other | | 0.01306 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8446 ave 8446 max 8446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8446 Ave neighs/atom = 2.1115 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.021149195443, Press = 111.553401027368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.725 | 5.725 | 5.725 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 156.96193 156.96193 -5.1299038 -5.1299038 313.57765 313.57765 8871933.4 8871933.4 19.084116 19.084116 24000 158.48651 158.48651 -3.9869027 -3.9869027 314.31584 314.31584 10445765 10445765 16.420884 16.420884 Loop time of 1.13509 on 1 procs for 1000 steps with 4000 atoms Performance: 76.117 ns/day, 0.315 hours/ns, 880.986 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76182 | 0.76182 | 0.76182 | 0.0 | 67.12 Neigh | 0.056785 | 0.056785 | 0.056785 | 0.0 | 5.00 Comm | 0.01257 | 0.01257 | 0.01257 | 0.0 | 1.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27119 | 0.27119 | 0.27119 | 0.0 | 23.89 Other | | 0.03271 | | | 2.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1207 ave 1207 max 1207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7160 Ave neighs/atom = 1.79 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.097362523592, Press = 106.638669498926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.803 | 5.803 | 5.803 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 158.48651 158.48651 -3.9869027 -3.9869027 314.31584 314.31584 10445765 10445765 16.420884 16.420884 25000 156.46278 156.46278 -3.660771 -3.660771 309.76986 309.76986 12298200 12298200 13.642536 13.642536 Loop time of 1.01409 on 1 procs for 1000 steps with 4000 atoms Performance: 85.200 ns/day, 0.282 hours/ns, 986.107 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64416 | 0.64416 | 0.64416 | 0.0 | 63.52 Neigh | 0.040507 | 0.040507 | 0.040507 | 0.0 | 3.99 Comm | 0.029687 | 0.029687 | 0.029687 | 0.0 | 2.93 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.26743 | 0.26743 | 0.26743 | 0.0 | 26.37 Other | | 0.03227 | | | 3.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1116 ave 1116 max 1116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5890 ave 5890 max 5890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5890 Ave neighs/atom = 1.4725 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.078572362937, Press = 102.083633666125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.86 | 5.86 | 5.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 156.46278 156.46278 -3.660771 -3.660771 309.76986 309.76986 12298200 12298200 13.642536 13.642536 26000 157.81253 157.81253 -2.9548969 -2.9548969 311.01549 311.01549 14468970 14468970 11.769422 11.769422 Loop time of 1.04889 on 1 procs for 1000 steps with 4000 atoms Performance: 82.372 ns/day, 0.291 hours/ns, 953.384 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59532 | 0.59532 | 0.59532 | 0.0 | 56.76 Neigh | 0.07167 | 0.07167 | 0.07167 | 0.0 | 6.83 Comm | 0.051234 | 0.051234 | 0.051234 | 0.0 | 4.88 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29784 | 0.29784 | 0.29784 | 0.0 | 28.40 Other | | 0.0328 | | | 3.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1074 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5082 ave 5082 max 5082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5082 Ave neighs/atom = 1.2705 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.084328574407, Press = 97.852252925713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 157.81253 157.81253 -2.9548969 -2.9548969 311.01549 311.01549 14468970 14468970 11.769422 11.769422 27000 158.84265 158.84265 -2.6735461 -2.6735461 312.46404 312.46404 17019356 17019356 10.019993 10.019993 Loop time of 0.983137 on 1 procs for 1000 steps with 4000 atoms Performance: 87.882 ns/day, 0.273 hours/ns, 1017.152 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62723 | 0.62723 | 0.62723 | 0.0 | 63.80 Neigh | 0.061101 | 0.061101 | 0.061101 | 0.0 | 6.21 Comm | 0.030926 | 0.030926 | 0.030926 | 0.0 | 3.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25149 | 0.25149 | 0.25149 | 0.0 | 25.58 Other | | 0.01236 | | | 1.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1030 ave 1030 max 1030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4328 ave 4328 max 4328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4328 Ave neighs/atom = 1.082 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.082978265524, Press = 93.9177440468814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.024 | 6.024 | 6.024 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 158.84265 158.84265 -2.6735461 -2.6735461 312.46404 312.46404 17019356 17019356 10.019993 10.019993 28000 161.58911 161.58911 -2.2567938 -2.2567938 316.971 316.971 20018622 20018622 8.6937565 8.6937565 Loop time of 0.908716 on 1 procs for 1000 steps with 4000 atoms Performance: 95.079 ns/day, 0.252 hours/ns, 1100.454 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47459 | 0.47459 | 0.47459 | 0.0 | 52.23 Neigh | 0.099385 | 0.099385 | 0.099385 | 0.0 | 10.94 Comm | 0.0097744 | 0.0097744 | 0.0097744 | 0.0 | 1.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30464 | 0.30464 | 0.30464 | 0.0 | 33.52 Other | | 0.02029 | | | 2.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 977 ave 977 max 977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3532 ave 3532 max 3532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3532 Ave neighs/atom = 0.883 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.062950325683, Press = 90.2548987076236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.22 | 6.22 | 6.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 161.58911 161.58911 -2.2567938 -2.2567938 316.971 316.971 20018622 20018622 8.6937565 8.6937565 29000 164.19687 164.19687 -1.8586728 -1.8586728 321.24572 321.24572 23551650 23551650 7.4529426 7.4529426 Loop time of 0.914881 on 1 procs for 1000 steps with 4000 atoms Performance: 94.438 ns/day, 0.254 hours/ns, 1093.038 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46495 | 0.46495 | 0.46495 | 0.0 | 50.82 Neigh | 0.081979 | 0.081979 | 0.081979 | 0.0 | 8.96 Comm | 0.03023 | 0.03023 | 0.03023 | 0.0 | 3.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30535 | 0.30535 | 0.30535 | 0.0 | 33.38 Other | | 0.03234 | | | 3.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3074 ave 3074 max 3074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3074 Ave neighs/atom = 0.7685 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.11343727843, Press = 86.8404008295408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.263 | 6.263 | 6.263 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 164.19687 164.19687 -1.8586728 -1.8586728 321.24572 321.24572 23551650 23551650 7.4529426 7.4529426 30000 158.9056 158.9056 -1.5929092 -1.5929092 310.49524 310.49524 27675146 27675146 6.2256658 6.2256658 Loop time of 0.937397 on 1 procs for 1000 steps with 4000 atoms Performance: 92.170 ns/day, 0.260 hours/ns, 1066.784 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46408 | 0.46408 | 0.46408 | 0.0 | 49.51 Neigh | 0.085535 | 0.085535 | 0.085535 | 0.0 | 9.12 Comm | 0.010212 | 0.010212 | 0.010212 | 0.0 | 1.09 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.34485 | 0.34485 | 0.34485 | 0.0 | 36.79 Other | | 0.0327 | | | 3.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 865 ave 865 max 865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2590 ave 2590 max 2590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2590 Ave neighs/atom = 0.6475 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.073099215101, Press = 83.6482396460023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.401 | 6.401 | 6.401 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 158.9056 158.9056 -1.5929092 -1.5929092 310.49524 310.49524 27675146 27675146 6.2256658 6.2256658 31000 160.26911 160.26911 -1.5606142 -1.5606142 313.07058 313.07058 32518322 32518322 5.2781696 5.2781696 Loop time of 0.924885 on 1 procs for 1000 steps with 4000 atoms Performance: 93.417 ns/day, 0.257 hours/ns, 1081.215 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45976 | 0.45976 | 0.45976 | 0.0 | 49.71 Neigh | 0.12985 | 0.12985 | 0.12985 | 0.0 | 14.04 Comm | 0.0097084 | 0.0097084 | 0.0097084 | 0.0 | 1.05 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31339 | 0.31339 | 0.31339 | 0.0 | 33.88 Other | | 0.01214 | | | 1.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 793 ave 793 max 793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2204 ave 2204 max 2204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2204 Ave neighs/atom = 0.551 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.072236157392, Press = 80.6633357906595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.553 | 6.553 | 6.553 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 160.26911 160.26911 -1.5606142 -1.5606142 313.07058 313.07058 32518322 32518322 5.2781696 5.2781696 32000 160.62997 160.62997 -1.094025 -1.094025 312.86604 312.86604 38174538 38174538 4.4946279 4.4946279 Loop time of 0.900367 on 1 procs for 1000 steps with 4000 atoms Performance: 95.961 ns/day, 0.250 hours/ns, 1110.658 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39792 | 0.39792 | 0.39792 | 0.0 | 44.20 Neigh | 0.070273 | 0.070273 | 0.070273 | 0.0 | 7.80 Comm | 0.0092564 | 0.0092564 | 0.0092564 | 0.0 | 1.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39095 | 0.39095 | 0.39095 | 0.0 | 43.42 Other | | 0.03194 | | | 3.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 750 ave 750 max 750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1902 ave 1902 max 1902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1902 Ave neighs/atom = 0.4755 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.023904230351, Press = 77.8661312833352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 160.62997 160.62997 -1.094025 -1.094025 312.86604 312.86604 38174538 38174538 4.4946279 4.4946279 33000 163.34283 163.34283 -1.0589124 -1.0589124 318.04632 318.04632 44818458 44818458 3.901929 3.901929 Loop time of 0.827612 on 1 procs for 1000 steps with 4000 atoms Performance: 104.397 ns/day, 0.230 hours/ns, 1208.296 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41338 | 0.41338 | 0.41338 | 0.0 | 49.95 Neigh | 0.091227 | 0.091227 | 0.091227 | 0.0 | 11.02 Comm | 0.0086925 | 0.0086925 | 0.0086925 | 0.0 | 1.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28298 | 0.28298 | 0.28298 | 0.0 | 34.19 Other | | 0.0313 | | | 3.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 717 ave 717 max 717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1668 ave 1668 max 1668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1668 Ave neighs/atom = 0.417 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.01313113539, Press = 75.2430881972047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.963 | 6.963 | 6.963 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 163.34283 163.34283 -1.0589124 -1.0589124 318.04632 318.04632 44818458 44818458 3.901929 3.901929 34000 162.16042 162.16042 -0.81202842 -0.81202842 315.28125 315.28125 52622020 52622020 3.3354667 3.3354667 Loop time of 0.911042 on 1 procs for 1000 steps with 4000 atoms Performance: 94.836 ns/day, 0.253 hours/ns, 1097.644 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48071 | 0.48071 | 0.48071 | 0.0 | 52.76 Neigh | 0.097741 | 0.097741 | 0.097741 | 0.0 | 10.73 Comm | 0.0093608 | 0.0093608 | 0.0093608 | 0.0 | 1.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3109 | 0.3109 | 0.3109 | 0.0 | 34.13 Other | | 0.01231 | | | 1.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 671 ave 671 max 671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1436 ave 1436 max 1436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1436 Ave neighs/atom = 0.359 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.021970252699, Press = 72.7796287349951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.235 | 7.235 | 7.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 162.16042 162.16042 -0.81202842 -0.81202842 315.28125 315.28125 52622020 52622020 3.3354667 3.3354667 35000 163.05554 163.05554 -0.67729722 -0.67729722 316.75227 316.75227 61737254 61737254 2.8274397 2.8274397 Loop time of 0.887048 on 1 procs for 1000 steps with 4000 atoms Performance: 97.402 ns/day, 0.246 hours/ns, 1127.335 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40852 | 0.40852 | 0.40852 | 0.0 | 46.05 Neigh | 0.1466 | 0.1466 | 0.1466 | 0.0 | 16.53 Comm | 0.028984 | 0.028984 | 0.028984 | 0.0 | 3.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29099 | 0.29099 | 0.29099 | 0.0 | 32.80 Other | | 0.01193 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 628 ave 628 max 628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1286 ave 1286 max 1286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1286 Ave neighs/atom = 0.3215 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.014689350525, Press = 70.4620783961048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.535 | 7.535 | 7.535 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 163.05554 163.05554 -0.67729722 -0.67729722 316.75227 316.75227 61737254 61737254 2.8274397 2.8274397 36000 160.73734 160.73734 -0.66308512 -0.66308512 312.24007 312.24007 72416649 72416649 2.3726396 2.3726396 Loop time of 0.877091 on 1 procs for 1000 steps with 4000 atoms Performance: 98.507 ns/day, 0.244 hours/ns, 1140.133 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3013 | 0.3013 | 0.3013 | 0.0 | 34.35 Neigh | 0.19273 | 0.19273 | 0.19273 | 0.0 | 21.97 Comm | 0.028603 | 0.028603 | 0.028603 | 0.0 | 3.26 Output | 0.020066 | 0.020066 | 0.020066 | 0.0 | 2.29 Modify | 0.32302 | 0.32302 | 0.32302 | 0.0 | 36.83 Other | | 0.01137 | | | 1.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 587 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1044 Ave neighs/atom = 0.261 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.003100567553, Press = 68.2792205849282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.953 | 7.953 | 7.953 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 160.73734 160.73734 -0.66308512 -0.66308512 312.24007 312.24007 72416649 72416649 2.3726396 2.3726396 37000 160.56069 160.56069 -0.56685899 -0.56685899 311.71217 311.71217 84936715 84936715 2.0235908 2.0235908 Loop time of 0.866319 on 1 procs for 1000 steps with 4000 atoms Performance: 99.732 ns/day, 0.241 hours/ns, 1154.309 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40523 | 0.40523 | 0.40523 | 0.0 | 46.78 Neigh | 0.15458 | 0.15458 | 0.15458 | 0.0 | 17.84 Comm | 0.0086286 | 0.0086286 | 0.0086286 | 0.0 | 1.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28629 | 0.28629 | 0.28629 | 0.0 | 33.05 Other | | 0.01155 | | | 1.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 569 ave 569 max 569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 874 ave 874 max 874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 874 Ave neighs/atom = 0.2185 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.010255743898, Press = 66.2207577268156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.324 | 8.324 | 8.324 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 160.56069 160.56069 -0.56685899 -0.56685899 311.71217 311.71217 84936715 84936715 2.0235908 2.0235908 38000 161.75593 161.75593 -0.55400047 -0.55400047 313.99956 313.99956 99519837 99519837 1.7403156 1.7403156 Loop time of 0.875618 on 1 procs for 1000 steps with 4000 atoms Performance: 98.673 ns/day, 0.243 hours/ns, 1142.051 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42207 | 0.42207 | 0.42207 | 0.0 | 48.20 Neigh | 0.14858 | 0.14858 | 0.14858 | 0.0 | 16.97 Comm | 0.0083854 | 0.0083854 | 0.0083854 | 0.0 | 0.96 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28523 | 0.28523 | 0.28523 | 0.0 | 32.58 Other | | 0.01131 | | | 1.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 539 ave 539 max 539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 760 ave 760 max 760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760 Ave neighs/atom = 0.19 Neighbor list builds = 46 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.965593641376, Press = 64.2764736643835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.835 | 8.835 | 8.835 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 161.75593 161.75593 -0.55400047 -0.55400047 313.99956 313.99956 99519837 99519837 1.7403156 1.7403156 39000 163.8625 163.8625 -0.3823731 -0.3823731 317.74285 317.74285 1.1662894e+08 1.1662894e+08 1.5023565 1.5023565 Loop time of 0.890815 on 1 procs for 1000 steps with 4000 atoms Performance: 96.990 ns/day, 0.247 hours/ns, 1122.568 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35325 | 0.35325 | 0.35325 | 0.0 | 39.65 Neigh | 0.19653 | 0.19653 | 0.19653 | 0.0 | 22.06 Comm | 0.028199 | 0.028199 | 0.028199 | 0.0 | 3.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30183 | 0.30183 | 0.30183 | 0.0 | 33.88 Other | | 0.01098 | | | 1.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 526 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 666 ave 666 max 666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 666 Ave neighs/atom = 0.1665 Neighbor list builds = 48 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.957208611047, Press = 62.4384577192439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.402 | 9.402 | 9.402 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 163.8625 163.8625 -0.3823731 -0.3823731 317.74285 317.74285 1.1662894e+08 1.1662894e+08 1.5023565 1.5023565 40000 158.10711 158.10711 -0.38888411 -0.38888411 306.62126 306.62126 1.3668102e+08 1.3668102e+08 1.2379643 1.2379643 Loop time of 0.491935 on 1 procs for 1000 steps with 4000 atoms Performance: 175.633 ns/day, 0.137 hours/ns, 2032.789 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19192 | 0.19192 | 0.19192 | 0.0 | 39.01 Neigh | 0.10548 | 0.10548 | 0.10548 | 0.0 | 21.44 Comm | 0.0081365 | 0.0081365 | 0.0081365 | 0.0 | 1.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.17505 | 0.17505 | 0.17505 | 0.0 | 35.58 Other | | 0.01132 | | | 2.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 486 ave 486 max 486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550 ave 550 max 550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550 Ave neighs/atom = 0.1375 Neighbor list builds = 48 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.9559929552, Press = 60.6985582759644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.03 | 10.03 | 10.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 158.10711 158.10711 -0.38888411 -0.38888411 306.62126 306.62126 1.3668102e+08 1.3668102e+08 1.2379643 1.2379643 41000 160.97567 160.97567 -0.25599523 -0.25599523 311.91359 311.91359 1.5998531e+08 1.5998531e+08 1.0764484 1.0764484 Loop time of 0.604373 on 1 procs for 1000 steps with 4000 atoms Performance: 142.958 ns/day, 0.168 hours/ns, 1654.607 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21408 | 0.21408 | 0.21408 | 0.0 | 35.42 Neigh | 0.18683 | 0.18683 | 0.18683 | 0.0 | 30.91 Comm | 0.01024 | 0.01024 | 0.01024 | 0.0 | 1.69 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.01 Modify | 0.18175 | 0.18175 | 0.18175 | 0.0 | 30.07 Other | | 0.01144 | | | 1.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 436 ave 436 max 436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438 ave 438 max 438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438 Ave neighs/atom = 0.1095 Neighbor list builds = 51 Dangerous builds = 0 if "${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 159985307.859747 A^3 has become larger than 144940209.626461 A^3. Aborting calculation. Total wall time: 0:02:03