# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.248509056866169*${_u_distance} variable latticeconst_converted equal 5.248509056866169*1 lattice fcc ${latticeconst_converted} lattice fcc 5.24850905686617 Lattice spacing in x,y,z = 5.24851 5.24851 5.24851 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.4851 52.4851 52.4851) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000455141 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_003 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 144579.877647162 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144579.877647162/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144579.877647162/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 144579.877647162/(1*1*${_u_distance}) variable V0_metal equal 144579.877647162/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 144579.877647162*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 144579.877647162 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 15.5 ghost atom cutoff = 15.5 binsize = 7.75, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 15.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -184.15125 -184.15125 -346.02203 -346.02203 313.15 313.15 144579.88 144579.88 1195.8589 1195.8589 1000 -36.553178 -36.553178 -187.31692 -187.31692 291.66268 291.66268 202318.25 202318.25 2037.5099 2037.5099 Loop time of 83.8804 on 1 procs for 1000 steps with 4000 atoms Performance: 1.030 ns/day, 23.300 hours/ns, 11.922 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 | 81.497 | 81.497 | 81.497 | 0.0 | 97.16 Neigh | 1.7935 | 1.7935 | 1.7935 | 0.0 | 2.14 Comm | 0.19232 | 0.19232 | 0.19232 | 0.0 | 0.23 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.33663 | 0.33663 | 0.33663 | 0.0 | 0.40 Other | | 0.06113 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10520 ave 10520 max 10520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23695e+06 ave 1.23695e+06 max 1.23695e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1236948 Ave neighs/atom = 309.237 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36.553178 -36.553178 -187.31692 -187.31692 291.66268 291.66268 202318.25 202318.25 2037.5099 2037.5099 2000 22.190287 22.190287 -141.7168 -141.7168 317.08937 317.08937 269281.29 269281.29 966.06225 966.06225 Loop time of 56.55 on 1 procs for 1000 steps with 4000 atoms Performance: 1.528 ns/day, 15.708 hours/ns, 17.683 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.469 | 54.469 | 54.469 | 0.0 | 96.32 Neigh | 1.3694 | 1.3694 | 1.3694 | 0.0 | 2.42 Comm | 0.2083 | 0.2083 | 0.2083 | 0.0 | 0.37 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.48313 | 0.48313 | 0.48313 | 0.0 | 0.85 Other | | 0.02024 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9139 ave 9139 max 9139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 929082 ave 929082 max 929082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 929082 Ave neighs/atom = 232.27 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 22.190287 22.190287 -141.7168 -141.7168 317.08937 317.08937 269281.29 269281.29 966.06225 966.06225 3000 46.586867 46.586867 -114.32365 -114.32365 311.29231 311.29231 333353.02 333353.02 620.41577 620.41577 Loop time of 43.5333 on 1 procs for 1000 steps with 4000 atoms Performance: 1.985 ns/day, 12.093 hours/ns, 22.971 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.891 | 41.891 | 41.891 | 0.0 | 96.23 Neigh | 0.97919 | 0.97919 | 0.97919 | 0.0 | 2.25 Comm | 0.099134 | 0.099134 | 0.099134 | 0.0 | 0.23 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.48373 | 0.48373 | 0.48373 | 0.0 | 1.11 Other | | 0.08013 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8261 ave 8261 max 8261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 750272 ave 750272 max 750272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 750272 Ave neighs/atom = 187.568 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 46.586867 46.586867 -114.32365 -114.32365 311.29231 311.29231 333353.02 333353.02 620.41577 620.41577 4000 65.872858 65.872858 -94.285981 -94.285981 309.83814 309.83814 402436.14 402436.14 457.25137 457.25137 Loop time of 37.5816 on 1 procs for 1000 steps with 4000 atoms Performance: 2.299 ns/day, 10.439 hours/ns, 26.609 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.075 | 36.075 | 36.075 | 0.0 | 95.99 Neigh | 0.878 | 0.878 | 0.878 | 0.0 | 2.34 Comm | 0.17378 | 0.17378 | 0.17378 | 0.0 | 0.46 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.41517 | 0.41517 | 0.41517 | 0.0 | 1.10 Other | | 0.03929 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7532 ave 7532 max 7532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618890 ave 618890 max 618890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618890 Ave neighs/atom = 154.722 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 65.872858 65.872858 -94.285981 -94.285981 309.83814 309.83814 402436.14 402436.14 457.25137 457.25137 5000 81.400037 81.400037 -79.789543 -79.789543 311.83217 311.83217 480069.44 480069.44 350.67614 350.67614 Loop time of 30.3993 on 1 procs for 1000 steps with 4000 atoms Performance: 2.842 ns/day, 8.444 hours/ns, 32.895 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.129 | 29.129 | 29.129 | 0.0 | 95.82 Neigh | 0.69687 | 0.69687 | 0.69687 | 0.0 | 2.29 Comm | 0.18855 | 0.18855 | 0.18855 | 0.0 | 0.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31537 | 0.31537 | 0.31537 | 0.0 | 1.04 Other | | 0.06985 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521702 ave 521702 max 521702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521702 Ave neighs/atom = 130.425 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.435702303525, Press = 357.172064492887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 81.400037 81.400037 -79.789543 -79.789543 311.83217 311.83217 480069.44 480069.44 350.67614 350.67614 6000 95.556838 95.556838 -66.519416 -66.519416 313.5475 313.5475 571035.06 571035.06 291.8176 291.8176 Loop time of 25.4459 on 1 procs for 1000 steps with 4000 atoms Performance: 3.395 ns/day, 7.068 hours/ns, 39.299 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.247 | 24.247 | 24.247 | 0.0 | 95.29 Neigh | 0.59977 | 0.59977 | 0.59977 | 0.0 | 2.36 Comm | 0.12751 | 0.12751 | 0.12751 | 0.0 | 0.50 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45343 | 0.45343 | 0.45343 | 0.0 | 1.78 Other | | 0.01848 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6457 ave 6457 max 6457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 439304 ave 439304 max 439304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439304 Ave neighs/atom = 109.826 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.208501426982, Press = 326.274995142652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 95.556838 95.556838 -66.519416 -66.519416 313.5475 313.5475 571035.06 571035.06 291.8176 291.8176 7000 104.21495 104.21495 -56.621591 -56.621591 311.14919 311.14919 676185.68 676185.68 239.29989 239.29989 Loop time of 20.6967 on 1 procs for 1000 steps with 4000 atoms Performance: 4.175 ns/day, 5.749 hours/ns, 48.317 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.506 | 19.506 | 19.506 | 0.0 | 94.25 Neigh | 0.55878 | 0.55878 | 0.55878 | 0.0 | 2.70 Comm | 0.10421 | 0.10421 | 0.10421 | 0.0 | 0.50 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.48937 | 0.48937 | 0.48937 | 0.0 | 2.36 Other | | 0.03811 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5956 ave 5956 max 5956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371358 ave 371358 max 371358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371358 Ave neighs/atom = 92.8395 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.044363968082, Press = 296.66004241897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 104.21495 104.21495 -56.621591 -56.621591 311.14919 311.14919 676185.68 676185.68 239.29989 239.29989 8000 112.18254 112.18254 -50.657669 -50.657669 315.02543 315.02543 798130.65 798130.65 185.79622 185.79622 Loop time of 17.5232 on 1 procs for 1000 steps with 4000 atoms Performance: 4.931 ns/day, 4.868 hours/ns, 57.067 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.599 | 16.599 | 16.599 | 0.0 | 94.73 Neigh | 0.49531 | 0.49531 | 0.49531 | 0.0 | 2.83 Comm | 0.11154 | 0.11154 | 0.11154 | 0.0 | 0.64 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2992 | 0.2992 | 0.2992 | 0.0 | 1.71 Other | | 0.01803 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5604 ave 5604 max 5604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314760 ave 314760 max 314760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314760 Ave neighs/atom = 78.69 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.179763995101, Press = 271.124310727886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 112.18254 112.18254 -50.657669 -50.657669 315.02543 315.02543 798130.65 798130.65 185.79622 185.79622 9000 118.78089 118.78089 -41.643715 -41.643715 310.35228 310.35228 941443.08 941443.08 164.38877 164.38877 Loop time of 14.4092 on 1 procs for 1000 steps with 4000 atoms Performance: 5.996 ns/day, 4.003 hours/ns, 69.400 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.672 | 13.672 | 13.672 | 0.0 | 94.88 Neigh | 0.30275 | 0.30275 | 0.30275 | 0.0 | 2.10 Comm | 0.058577 | 0.058577 | 0.058577 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35843 | 0.35843 | 0.35843 | 0.0 | 2.49 Other | | 0.01752 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5285 ave 5285 max 5285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267286 ave 267286 max 267286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267286 Ave neighs/atom = 66.8215 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.159709376034, Press = 250.200592439189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 118.78089 118.78089 -41.643715 -41.643715 310.35228 310.35228 941443.08 941443.08 164.38877 164.38877 10000 125.54169 125.54169 -34.458866 -34.458866 309.53193 309.53193 1110614.4 1110614.4 149.33845 149.33845 Loop time of 13.5218 on 1 procs for 1000 steps with 4000 atoms Performance: 6.390 ns/day, 3.756 hours/ns, 73.955 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.331 | 12.331 | 12.331 | 0.0 | 91.19 Neigh | 0.49693 | 0.49693 | 0.49693 | 0.0 | 3.68 Comm | 0.096712 | 0.096712 | 0.096712 | 0.0 | 0.72 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.51961 | 0.51961 | 0.51961 | 0.0 | 3.84 Other | | 0.07749 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4921 ave 4921 max 4921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225596 ave 225596 max 225596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225596 Ave neighs/atom = 56.399 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.061632797919, Press = 232.255509703515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 125.54169 125.54169 -34.458866 -34.458866 309.53193 309.53193 1110614.4 1110614.4 149.33845 149.33845 11000 131.11721 131.11721 -29.995953 -29.995953 311.68433 311.68433 1311819.8 1311819.8 127.72584 127.72584 Loop time of 11.2847 on 1 procs for 1000 steps with 4000 atoms Performance: 7.656 ns/day, 3.135 hours/ns, 88.615 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.381 | 10.381 | 10.381 | 0.0 | 91.99 Neigh | 0.32214 | 0.32214 | 0.32214 | 0.0 | 2.85 Comm | 0.075311 | 0.075311 | 0.075311 | 0.0 | 0.67 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.48898 | 0.48898 | 0.48898 | 0.0 | 4.33 Other | | 0.01693 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4602 ave 4602 max 4602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191772 ave 191772 max 191772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191772 Ave neighs/atom = 47.943 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.324215536406, Press = 216.636349063213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 131.11721 131.11721 -29.995953 -29.995953 311.68433 311.68433 1311819.8 1311819.8 127.72584 127.72584 12000 132.82565 132.82565 -25.698412 -25.698412 306.67555 306.67555 1548225.8 1548225.8 104.96813 104.96813 Loop time of 10.3601 on 1 procs for 1000 steps with 4000 atoms Performance: 8.340 ns/day, 2.878 hours/ns, 96.524 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4591 | 9.4591 | 9.4591 | 0.0 | 91.30 Neigh | 0.40899 | 0.40899 | 0.40899 | 0.0 | 3.95 Comm | 0.092982 | 0.092982 | 0.092982 | 0.0 | 0.90 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38224 | 0.38224 | 0.38224 | 0.0 | 3.69 Other | | 0.01677 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4348 ave 4348 max 4348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162900 ave 162900 max 162900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162900 Ave neighs/atom = 40.725 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.135059295362, Press = 202.462305366396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 132.82565 132.82565 -25.698412 -25.698412 306.67555 306.67555 1548225.8 1548225.8 104.96813 104.96813 13000 134.30126 134.30126 -22.687006 -22.687006 303.70444 303.70444 1825212.1 1825212.1 84.320819 84.320819 Loop time of 8.69772 on 1 procs for 1000 steps with 4000 atoms Performance: 9.934 ns/day, 2.416 hours/ns, 114.973 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8587 | 7.8587 | 7.8587 | 0.0 | 90.35 Neigh | 0.371 | 0.371 | 0.371 | 0.0 | 4.27 Comm | 0.10141 | 0.10141 | 0.10141 | 0.0 | 1.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33 | 0.33 | 0.33 | 0.0 | 3.79 Other | | 0.03657 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4096 ave 4096 max 4096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138352 ave 138352 max 138352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138352 Ave neighs/atom = 34.588 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.066580846792, Press = 189.536948804446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 134.30126 134.30126 -22.687006 -22.687006 303.70444 303.70444 1825212.1 1825212.1 84.320819 84.320819 14000 141.79285 141.79285 -19.104315 -19.104315 311.26648 311.26648 2150040.2 2150040.2 75.098798 75.098798 Loop time of 7.95995 on 1 procs for 1000 steps with 4000 atoms Performance: 10.854 ns/day, 2.211 hours/ns, 125.629 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0767 | 7.0767 | 7.0767 | 0.0 | 88.90 Neigh | 0.33826 | 0.33826 | 0.33826 | 0.0 | 4.25 Comm | 0.11016 | 0.11016 | 0.11016 | 0.0 | 1.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39834 | 0.39834 | 0.39834 | 0.0 | 5.00 Other | | 0.03643 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117848 ave 117848 max 117848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117848 Ave neighs/atom = 29.462 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.963445952141, Press = 177.841595776452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 141.79285 141.79285 -19.104315 -19.104315 311.26648 311.26648 2150040.2 2150040.2 75.098798 75.098798 15000 147.64888 147.64888 -15.423498 -15.423498 315.47458 315.47458 2535415.6 2535415.6 66.813902 66.813902 Loop time of 6.39996 on 1 procs for 1000 steps with 4000 atoms Performance: 13.500 ns/day, 1.778 hours/ns, 156.251 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7156 | 5.7156 | 5.7156 | 0.0 | 89.31 Neigh | 0.224 | 0.224 | 0.224 | 0.0 | 3.50 Comm | 0.027877 | 0.027877 | 0.027877 | 0.0 | 0.44 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32617 | 0.32617 | 0.32617 | 0.0 | 5.10 Other | | 0.1062 | | | 1.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3554 ave 3554 max 3554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100198 ave 100198 max 100198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100198 Ave neighs/atom = 25.0495 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.056607495115, Press = 167.328106585073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.24 | 10.24 | 10.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 147.64888 147.64888 -15.423498 -15.423498 315.47458 315.47458 2535415.6 2535415.6 66.813902 66.813902 16000 149.84298 149.84298 -13.584978 -13.584978 316.16246 316.16246 2987553.2 2987553.2 55.882477 55.882477 Loop time of 5.31219 on 1 procs for 1000 steps with 4000 atoms Performance: 16.264 ns/day, 1.476 hours/ns, 188.246 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4734 | 4.4734 | 4.4734 | 0.0 | 84.21 Neigh | 0.30397 | 0.30397 | 0.30397 | 0.0 | 5.72 Comm | 0.06585 | 0.06585 | 0.06585 | 0.0 | 1.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4337 | 0.4337 | 0.4337 | 0.0 | 8.16 Other | | 0.03526 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3352 ave 3352 max 3352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85374 ave 85374 max 85374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85374 Ave neighs/atom = 21.3435 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.052709558893, Press = 157.720691693949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.24 | 10.24 | 10.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 149.84298 149.84298 -13.584978 -13.584978 316.16246 316.16246 2987553.2 2987553.2 55.882477 55.882477 17000 150.02861 150.02861 -11.645937 -11.645937 312.77038 312.77038 3519927.7 3519927.7 47.153536 47.153536 Loop time of 4.82923 on 1 procs for 1000 steps with 4000 atoms Performance: 17.891 ns/day, 1.341 hours/ns, 207.072 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.158 | 4.158 | 4.158 | 0.0 | 86.10 Neigh | 0.29733 | 0.29733 | 0.29733 | 0.0 | 6.16 Comm | 0.045013 | 0.045013 | 0.045013 | 0.0 | 0.93 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27374 | 0.27374 | 0.27374 | 0.0 | 5.67 Other | | 0.0551 | | | 1.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3165 ave 3165 max 3165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72170 ave 72170 max 72170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72170 Ave neighs/atom = 18.0425 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.054920727873, Press = 148.962890256197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.25 | 10.25 | 10.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 150.02861 150.02861 -11.645937 -11.645937 312.77038 312.77038 3519927.7 3519927.7 47.153536 47.153536 18000 151.59509 151.59509 -9.7410645 -9.7410645 312.11572 312.11572 4149976.9 4149976.9 40.133346 40.133346 Loop time of 4.85401 on 1 procs for 1000 steps with 4000 atoms Performance: 17.800 ns/day, 1.348 hours/ns, 206.015 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9795 | 3.9795 | 3.9795 | 0.0 | 81.98 Neigh | 0.26946 | 0.26946 | 0.26946 | 0.0 | 5.55 Comm | 0.084227 | 0.084227 | 0.084227 | 0.0 | 1.74 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.48547 | 0.48547 | 0.48547 | 0.0 | 10.00 Other | | 0.03529 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2937 ave 2937 max 2937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60802 ave 60802 max 60802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60802 Ave neighs/atom = 15.2005 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.001580551145, Press = 140.985320743098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 151.59509 151.59509 -9.7410645 -9.7410645 312.11572 312.11572 4149976.9 4149976.9 40.133346 40.133346 19000 152.26723 152.26723 -8.0623095 -8.0623095 310.16837 310.16837 4885834.3 4885834.3 34.658121 34.658121 Loop time of 3.86993 on 1 procs for 1000 steps with 4000 atoms Performance: 22.326 ns/day, 1.075 hours/ns, 258.403 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2387 | 3.2387 | 3.2387 | 0.0 | 83.69 Neigh | 0.19965 | 0.19965 | 0.19965 | 0.0 | 5.16 Comm | 0.04283 | 0.04283 | 0.04283 | 0.0 | 1.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.3369 | 0.3369 | 0.3369 | 0.0 | 8.71 Other | | 0.05186 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2743 ave 2743 max 2743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51740 ave 51740 max 51740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51740 Ave neighs/atom = 12.935 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.915312106596, Press = 133.640800719266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.27 | 10.27 | 10.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 152.26723 152.26723 -8.0623095 -8.0623095 310.16837 310.16837 4885834.3 4885834.3 34.658121 34.658121 20000 153.55437 153.55437 -6.8279826 -6.8279826 310.27053 310.27053 5750901.4 5750901.4 29.958867 29.958867 Loop time of 3.54274 on 1 procs for 1000 steps with 4000 atoms Performance: 24.388 ns/day, 0.984 hours/ns, 282.267 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7823 | 2.7823 | 2.7823 | 0.0 | 78.53 Neigh | 0.2704 | 0.2704 | 0.2704 | 0.0 | 7.63 Comm | 0.055135 | 0.055135 | 0.055135 | 0.0 | 1.56 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.3627 | 0.3627 | 0.3627 | 0.0 | 10.24 Other | | 0.07218 | | | 2.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2579 ave 2579 max 2579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43922 ave 43922 max 43922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43922 Ave neighs/atom = 10.9805 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.83084256501, Press = 126.90363349473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.28 | 10.28 | 10.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 153.55437 153.55437 -6.8279826 -6.8279826 310.27053 310.27053 5750901.4 5750901.4 29.958867 29.958867 21000 155.80828 155.80828 -5.8313291 -5.8313291 312.70279 312.70279 6771319.6 6771319.6 25.260583 25.260583 Loop time of 3.22128 on 1 procs for 1000 steps with 4000 atoms Performance: 26.822 ns/day, 0.895 hours/ns, 310.435 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6913 | 2.6913 | 2.6913 | 0.0 | 83.55 Neigh | 0.18321 | 0.18321 | 0.18321 | 0.0 | 5.69 Comm | 0.020498 | 0.020498 | 0.020498 | 0.0 | 0.64 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29221 | 0.29221 | 0.29221 | 0.0 | 9.07 Other | | 0.03404 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2421 ave 2421 max 2421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37596 ave 37596 max 37596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37596 Ave neighs/atom = 9.399 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.839076908587, Press = 120.716813674877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.29 | 10.29 | 10.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 155.80828 155.80828 -5.8313291 -5.8313291 312.70279 312.70279 6771319.6 6771319.6 25.260583 25.260583 22000 156.26019 156.26019 -5.0799199 -5.0799199 312.12339 312.12339 7968164.2 7968164.2 21.313126 21.313126 Loop time of 3.02378 on 1 procs for 1000 steps with 4000 atoms Performance: 28.574 ns/day, 0.840 hours/ns, 330.712 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4317 | 2.4317 | 2.4317 | 0.0 | 80.42 Neigh | 0.19309 | 0.19309 | 0.19309 | 0.0 | 6.39 Comm | 0.019987 | 0.019987 | 0.019987 | 0.0 | 0.66 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.36463 | 0.36463 | 0.36463 | 0.0 | 12.06 Other | | 0.01434 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2286 ave 2286 max 2286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32130 ave 32130 max 32130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32130 Ave neighs/atom = 8.0325 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.855556839555, Press = 115.013434445735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.3 | 10.3 | 10.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 156.26019 156.26019 -5.0799199 -5.0799199 312.12339 312.12339 7968164.2 7968164.2 21.313126 21.313126 23000 157.76918 157.76918 -4.3235502 -4.3235502 313.57937 313.57937 9376320.2 9376320.2 18.247258 18.247258 Loop time of 2.73282 on 1 procs for 1000 steps with 4000 atoms Performance: 31.616 ns/day, 0.759 hours/ns, 365.922 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1598 | 2.1598 | 2.1598 | 0.0 | 79.03 Neigh | 0.1278 | 0.1278 | 0.1278 | 0.0 | 4.68 Comm | 0.018952 | 0.018952 | 0.018952 | 0.0 | 0.69 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39219 | 0.39219 | 0.39219 | 0.0 | 14.35 Other | | 0.034 | | | 1.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2140 ave 2140 max 2140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27410 ave 27410 max 27410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27410 Ave neighs/atom = 6.8525 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.866164269538, Press = 109.752755677765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 157.76918 157.76918 -4.3235502 -4.3235502 313.57937 313.57937 9376320.2 9376320.2 18.247258 18.247258 24000 158.97677 158.97677 -3.7757513 -3.7757513 314.85578 314.85578 11026367 11026367 15.467839 15.467839 Loop time of 2.54142 on 1 procs for 1000 steps with 4000 atoms Performance: 33.997 ns/day, 0.706 hours/ns, 393.481 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8471 | 1.8471 | 1.8471 | 0.0 | 72.68 Neigh | 0.20671 | 0.20671 | 0.20671 | 0.0 | 8.13 Comm | 0.018151 | 0.018151 | 0.018151 | 0.0 | 0.71 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45547 | 0.45547 | 0.45547 | 0.0 | 17.92 Other | | 0.01392 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2007 ave 2007 max 2007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22958 ave 22958 max 22958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22958 Ave neighs/atom = 5.7395 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.893050891041, Press = 104.885817667581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.34 | 10.34 | 10.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 158.97677 158.97677 -3.7757513 -3.7757513 314.85578 314.85578 11026367 11026367 15.467839 15.467839 25000 160.96575 160.96575 -3.3103091 -3.3103091 317.80317 317.80317 12954881 12954881 13.290441 13.290441 Loop time of 2.27497 on 1 procs for 1000 steps with 4000 atoms Performance: 37.978 ns/day, 0.632 hours/ns, 439.566 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7599 | 1.7599 | 1.7599 | 0.0 | 77.36 Neigh | 0.17239 | 0.17239 | 0.17239 | 0.0 | 7.58 Comm | 0.027203 | 0.027203 | 0.027203 | 0.0 | 1.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.30178 | 0.30178 | 0.30178 | 0.0 | 13.27 Other | | 0.01363 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1887 ave 1887 max 1887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 4.8635 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.836132445508, Press = 100.374781809359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 160.96575 160.96575 -3.3103091 -3.3103091 317.80317 317.80317 12954881 12954881 13.290441 13.290441 26000 158.45836 158.45836 -2.7638064 -2.7638064 311.89522 311.89522 15227217 15227217 11.183699 11.183699 Loop time of 2.06018 on 1 procs for 1000 steps with 4000 atoms Performance: 41.938 ns/day, 0.572 hours/ns, 485.395 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.556 | 1.556 | 1.556 | 0.0 | 75.53 Neigh | 0.10012 | 0.10012 | 0.10012 | 0.0 | 4.86 Comm | 0.076861 | 0.076861 | 0.076861 | 0.0 | 3.73 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31364 | 0.31364 | 0.31364 | 0.0 | 15.22 Other | | 0.01355 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1813 ave 1813 max 1813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16444 ave 16444 max 16444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16444 Ave neighs/atom = 4.111 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.831882606108, Press = 96.1955870327365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.38 | 10.38 | 10.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 158.45836 158.45836 -2.7638064 -2.7638064 311.89522 311.89522 15227217 15227217 11.183699 11.183699 27000 160.745 160.745 -2.2038169 -2.2038169 315.23553 315.23553 17898545 17898545 9.7286111 9.7286111 Loop time of 2.11915 on 1 procs for 1000 steps with 4000 atoms Performance: 40.771 ns/day, 0.589 hours/ns, 471.887 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4295 | 1.4295 | 1.4295 | 0.0 | 67.46 Neigh | 0.13871 | 0.13871 | 0.13871 | 0.0 | 6.55 Comm | 0.036105 | 0.036105 | 0.036105 | 0.0 | 1.70 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.45171 | 0.45171 | 0.45171 | 0.0 | 21.32 Other | | 0.06305 | | | 2.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1704 ave 1704 max 1704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13960 ave 13960 max 13960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13960 Ave neighs/atom = 3.49 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.843414173258, Press = 92.3152619744628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.42 | 10.42 | 10.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 160.745 160.745 -2.2038169 -2.2038169 315.23553 315.23553 17898545 17898545 9.7286111 9.7286111 28000 160.1565 160.1565 -1.7687946 -1.7687946 313.25546 313.25546 21026563 21026563 8.1994606 8.1994606 Loop time of 1.91486 on 1 procs for 1000 steps with 4000 atoms Performance: 45.121 ns/day, 0.532 hours/ns, 522.230 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3244 | 1.3244 | 1.3244 | 0.0 | 69.17 Neigh | 0.19746 | 0.19746 | 0.19746 | 0.0 | 10.31 Comm | 0.015687 | 0.015687 | 0.015687 | 0.0 | 0.82 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27384 | 0.27384 | 0.27384 | 0.0 | 14.30 Other | | 0.1034 | | | 5.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11806 ave 11806 max 11806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11806 Ave neighs/atom = 2.9515 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.84418733686, Press = 88.7023183873053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.45 | 10.45 | 10.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 160.1565 160.1565 -1.7687946 -1.7687946 313.25546 313.25546 21026563 21026563 8.1994606 8.1994606 29000 160.42753 160.42753 -1.437063 -1.437063 313.13804 313.13804 24696778 24696778 7.0338406 7.0338406 Loop time of 1.82072 on 1 procs for 1000 steps with 4000 atoms Performance: 47.454 ns/day, 0.506 hours/ns, 549.233 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1835 | 1.1835 | 1.1835 | 0.0 | 65.00 Neigh | 0.11473 | 0.11473 | 0.11473 | 0.0 | 6.30 Comm | 0.075063 | 0.075063 | 0.075063 | 0.0 | 4.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43434 | 0.43434 | 0.43434 | 0.0 | 23.86 Other | | 0.01304 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1479 ave 1479 max 1479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10100 ave 10100 max 10100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10100 Ave neighs/atom = 2.525 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.856486013358, Press = 85.3354080065898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.49 | 10.49 | 10.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 160.42753 160.42753 -1.437063 -1.437063 313.13804 313.13804 24696778 24696778 7.0338406 7.0338406 30000 161.16128 161.16128 -1.4036843 -1.4036843 314.49294 314.49294 29007641 29007641 5.9740327 5.9740327 Loop time of 1.63268 on 1 procs for 1000 steps with 4000 atoms Performance: 52.919 ns/day, 0.454 hours/ns, 612.489 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1115 | 1.1115 | 1.1115 | 0.0 | 68.08 Neigh | 0.13462 | 0.13462 | 0.13462 | 0.0 | 8.25 Comm | 0.034106 | 0.034106 | 0.034106 | 0.0 | 2.09 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.34002 | 0.34002 | 0.34002 | 0.0 | 20.83 Other | | 0.01244 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1380 ave 1380 max 1380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8686 ave 8686 max 8686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8686 Ave neighs/atom = 2.1715 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.876299642771, Press = 82.1928566530024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.54 | 10.54 | 10.54 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 161.16128 161.16128 -1.4036843 -1.4036843 314.49294 314.49294 29007641 29007641 5.9740327 5.9740327 31000 160.60101 160.60101 -1.3279603 -1.3279603 313.26257 313.26257 34050999 34050999 5.0433812 5.0433812 Loop time of 1.66327 on 1 procs for 1000 steps with 4000 atoms Performance: 51.946 ns/day, 0.462 hours/ns, 601.226 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0893 | 1.0893 | 1.0893 | 0.0 | 65.49 Neigh | 0.073634 | 0.073634 | 0.073634 | 0.0 | 4.43 Comm | 0.053923 | 0.053923 | 0.053923 | 0.0 | 3.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.3738 | 0.3738 | 0.3738 | 0.0 | 22.47 Other | | 0.07261 | | | 4.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1310 ave 1310 max 1310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7510 ave 7510 max 7510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7510 Ave neighs/atom = 1.8775 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.901373347788, Press = 79.2539279451833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.59 | 10.59 | 10.59 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 160.60101 160.60101 -1.3279603 -1.3279603 313.26257 313.26257 34050999 34050999 5.0433812 5.0433812 32000 155.86425 155.86425 -1.2064957 -1.2064957 303.86402 303.86402 39929662 39929662 4.1718381 4.1718381 Loop time of 1.56654 on 1 procs for 1000 steps with 4000 atoms Performance: 55.153 ns/day, 0.435 hours/ns, 638.350 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98421 | 0.98421 | 0.98421 | 0.0 | 62.83 Neigh | 0.10909 | 0.10909 | 0.10909 | 0.0 | 6.96 Comm | 0.072608 | 0.072608 | 0.072608 | 0.0 | 4.63 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38881 | 0.38881 | 0.38881 | 0.0 | 24.82 Other | | 0.01179 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6516 ave 6516 max 6516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6516 Ave neighs/atom = 1.629 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.858131348315, Press = 76.5006560677865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.67 | 10.67 | 10.67 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 155.86425 155.86425 -1.2064957 -1.2064957 303.86402 303.86402 39929662 39929662 4.1718381 4.1718381 33000 159.57474 159.57474 -0.89476075 -0.89476075 310.43914 310.43914 46820002 46820002 3.6535429 3.6535429 Loop time of 1.48675 on 1 procs for 1000 steps with 4000 atoms Performance: 58.113 ns/day, 0.413 hours/ns, 672.609 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87459 | 0.87459 | 0.87459 | 0.0 | 58.83 Neigh | 0.12407 | 0.12407 | 0.12407 | 0.0 | 8.35 Comm | 0.032866 | 0.032866 | 0.032866 | 0.0 | 2.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44285 | 0.44285 | 0.44285 | 0.0 | 29.79 Other | | 0.01234 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1161 ave 1161 max 1161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5574 ave 5574 max 5574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5574 Ave neighs/atom = 1.3935 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.834344122093, Press = 73.9197226761917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.73 | 10.73 | 10.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 159.57474 159.57474 -0.89476075 -0.89476075 310.43914 310.43914 46820002 46820002 3.6535429 3.6535429 34000 161.18134 161.18134 -0.61502642 -0.61502642 313.00605 313.00605 54893566 54893566 3.1694892 3.1694892 Loop time of 1.46034 on 1 procs for 1000 steps with 4000 atoms Performance: 59.164 ns/day, 0.406 hours/ns, 684.771 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80165 | 0.80165 | 0.80165 | 0.0 | 54.89 Neigh | 0.1646 | 0.1646 | 0.1646 | 0.0 | 11.27 Comm | 0.012202 | 0.012202 | 0.012202 | 0.0 | 0.84 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.40997 | 0.40997 | 0.40997 | 0.0 | 28.07 Other | | 0.0719 | | | 4.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1112 ave 1112 max 1112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4704 Ave neighs/atom = 1.176 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.820969618447, Press = 71.4962623888111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.83 | 10.83 | 10.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 161.18134 161.18134 -0.61502642 -0.61502642 313.00605 313.00605 54893566 54893566 3.1694892 3.1694892 35000 163.79869 163.79869 -0.68669921 -0.68669921 318.20814 318.20814 64369533 64369533 2.7239648 2.7239648 Loop time of 1.22471 on 1 procs for 1000 steps with 4000 atoms Performance: 70.547 ns/day, 0.340 hours/ns, 816.519 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67579 | 0.67579 | 0.67579 | 0.0 | 55.18 Neigh | 0.15519 | 0.15519 | 0.15519 | 0.0 | 12.67 Comm | 0.051771 | 0.051771 | 0.051771 | 0.0 | 4.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.3303 | 0.3303 | 0.3303 | 0.0 | 26.97 Other | | 0.01164 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1060 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3988 ave 3988 max 3988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3988 Ave neighs/atom = 0.997 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.841597244529, Press = 69.2176256135801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 163.79869 163.79869 -0.68669921 -0.68669921 318.20814 318.20814 64369533 64369533 2.7239648 2.7239648 36000 162.85888 162.85888 -0.53158178 -0.53158178 316.08993 316.08993 75429540 75429540 2.3084341 2.3084341 Loop time of 1.28206 on 1 procs for 1000 steps with 4000 atoms Performance: 67.392 ns/day, 0.356 hours/ns, 779.997 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85365 | 0.85365 | 0.85365 | 0.0 | 66.58 Neigh | 0.098009 | 0.098009 | 0.098009 | 0.0 | 7.64 Comm | 0.011521 | 0.011521 | 0.011521 | 0.0 | 0.90 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.30753 | 0.30753 | 0.30753 | 0.0 | 23.99 Other | | 0.01132 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1003 ave 1003 max 1003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3348 Ave neighs/atom = 0.837 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.828063727228, Press = 67.0714303751439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.02 | 11.02 | 11.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 162.85888 162.85888 -0.53158178 -0.53158178 316.08993 316.08993 75429540 75429540 2.3084341 2.3084341 37000 159.7994 159.7994 -0.39048015 -0.39048015 309.89818 309.89818 88367637 88367637 1.9326666 1.9326666 Loop time of 1.31107 on 1 procs for 1000 steps with 4000 atoms Performance: 65.900 ns/day, 0.364 hours/ns, 762.734 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74022 | 0.74022 | 0.74022 | 0.0 | 56.46 Neigh | 0.11713 | 0.11713 | 0.11713 | 0.0 | 8.93 Comm | 0.011298 | 0.011298 | 0.011298 | 0.0 | 0.86 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43057 | 0.43057 | 0.43057 | 0.0 | 32.84 Other | | 0.01182 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 961 ave 961 max 961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2818 ave 2818 max 2818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2818 Ave neighs/atom = 0.7045 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.819838879317, Press = 65.0477228328798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.14 | 11.14 | 11.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 159.7994 159.7994 -0.39048015 -0.39048015 309.89818 309.89818 88367637 88367637 1.9326666 1.9326666 38000 162.31042 162.31042 -0.36940549 -0.36940549 314.71515 314.71515 1.0349906e+08 1.0349906e+08 1.6726907 1.6726907 Loop time of 1.24489 on 1 procs for 1000 steps with 4000 atoms Performance: 69.404 ns/day, 0.346 hours/ns, 803.285 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7403 | 0.7403 | 0.7403 | 0.0 | 59.47 Neigh | 0.14208 | 0.14208 | 0.14208 | 0.0 | 11.41 Comm | 0.0114 | 0.0114 | 0.0114 | 0.0 | 0.92 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31951 | 0.31951 | 0.31951 | 0.0 | 25.67 Other | | 0.03157 | | | 2.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2368 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2368 Ave neighs/atom = 0.592 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.824735993992, Press = 63.1370668293791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.29 | 11.29 | 11.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 162.31042 162.31042 -0.36940549 -0.36940549 314.71515 314.71515 1.0349906e+08 1.0349906e+08 1.6726907 1.6726907 39000 162.62157 162.62157 -0.3826783 -0.3826783 315.34278 315.34278 1.2119116e+08 1.2119116e+08 1.4363644 1.4363644 Loop time of 1.17258 on 1 procs for 1000 steps with 4000 atoms Performance: 73.684 ns/day, 0.326 hours/ns, 852.822 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62722 | 0.62722 | 0.62722 | 0.0 | 53.49 Neigh | 0.17323 | 0.17323 | 0.17323 | 0.0 | 14.77 Comm | 0.010703 | 0.010703 | 0.010703 | 0.0 | 0.91 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33014 | 0.33014 | 0.33014 | 0.0 | 28.16 Other | | 0.03125 | | | 2.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 838 ave 838 max 838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2046 ave 2046 max 2046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2046 Ave neighs/atom = 0.5115 Neighbor list builds = 46 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.82281047591, Press = 61.3307137035714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.44 | 11.44 | 11.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 162.62157 162.62157 -0.3826783 -0.3826783 315.34278 315.34278 1.2119116e+08 1.2119116e+08 1.4363644 1.4363644 40000 159.27916 159.27916 -0.28493855 -0.28493855 308.68756 308.68756 1.4191626e+08 1.4191626e+08 1.2007443 1.2007443 Loop time of 1.18091 on 1 procs for 1000 steps with 4000 atoms Performance: 73.164 ns/day, 0.328 hours/ns, 846.808 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62865 | 0.62865 | 0.62865 | 0.0 | 53.23 Neigh | 0.15759 | 0.15759 | 0.15759 | 0.0 | 13.34 Comm | 0.010413 | 0.010413 | 0.010413 | 0.0 | 0.88 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35341 | 0.35341 | 0.35341 | 0.0 | 29.93 Other | | 0.03081 | | | 2.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 807 ave 807 max 807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1754 ave 1754 max 1754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754 Ave neighs/atom = 0.4385 Neighbor list builds = 49 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.840582963833, Press = 59.620970828661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.68 | 11.68 | 11.68 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 159.27916 159.27916 -0.28493855 -0.28493855 308.68756 308.68756 1.4191626e+08 1.4191626e+08 1.2007443 1.2007443 41000 160.68714 160.68714 -0.17964842 -0.17964842 311.20771 311.20771 1.6608928e+08 1.6608928e+08 1.0355224 1.0355224 Loop time of 0.704736 on 1 procs for 1000 steps with 4000 atoms Performance: 122.599 ns/day, 0.196 hours/ns, 1418.971 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34644 | 0.34644 | 0.34644 | 0.0 | 49.16 Neigh | 0.13129 | 0.13129 | 0.13129 | 0.0 | 18.63 Comm | 0.0103 | 0.0103 | 0.0103 | 0.0 | 1.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20541 | 0.20541 | 0.20541 | 0.0 | 29.15 Other | | 0.01127 | | | 1.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 766 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1472 ave 1472 max 1472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1472 Ave neighs/atom = 0.368 Neighbor list builds = 51 Dangerous builds = 0 if "${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 166089282.114749 A^3 has become larger than 144579877.647162 A^3. Aborting calculation. Total wall time: 0:07:29