# 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 ${latticeconst_converted} lattice fcc 5.25286567211151 Lattice spacing in x,y,z = 5.25287 5.25287 5.25287 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.5287 52.5287 52.5287) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0204151 secs variable mass_converted equal 39.948*${_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 ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 -233.43585 -233.43585 -374.63018 -374.63018 273.15 273.15 144940.21 144940.21 1040.513 1040.513 1000 -80.509583 -80.509583 -212.97111 -212.97111 256.2558 256.2558 194581.55 194581.55 1447.9575 1447.9575 Loop time of 17.1977 on 1 procs for 1000 steps with 4000 atoms Performance: 5.024 ns/day, 4.777 hours/ns, 58.147 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.293 | 16.293 | 16.293 | 0.0 | 94.74 Neigh | 0.43056 | 0.43056 | 0.43056 | 0.0 | 2.50 Comm | 0.060909 | 0.060909 | 0.060909 | 0.0 | 0.35 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.33518 | 0.33518 | 0.33518 | 0.0 | 1.95 Other | | 0.07816 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 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: 357332 ave 357332 max 357332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357332 Ave neighs/atom = 89.333 Neighbor list builds = 14 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -80.509583 -80.509583 -212.97111 -212.97111 256.2558 256.2558 194581.55 194581.55 1447.9575 1447.9575 2000 -19.475964 -19.475964 -159.85824 -159.85824 271.57903 271.57903 253044.07 253044.07 762.7676 762.7676 Loop time of 13.0291 on 1 procs for 1000 steps with 4000 atoms Performance: 6.631 ns/day, 3.619 hours/ns, 76.751 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.29 | 12.29 | 12.29 | 0.0 | 94.33 Neigh | 0.30495 | 0.30495 | 0.30495 | 0.0 | 2.34 Comm | 0.09233 | 0.09233 | 0.09233 | 0.0 | 0.71 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.32427 | 0.32427 | 0.32427 | 0.0 | 2.49 Other | | 0.01766 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5296 ave 5296 max 5296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275280 ave 275280 max 275280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275280 Ave neighs/atom = 68.82 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -19.475964 -19.475964 -159.85824 -159.85824 271.57903 271.57903 253044.07 253044.07 762.7676 762.7676 3000 9.096637 9.096637 -133.09066 -133.09066 275.07097 275.07097 307641.07 307641.07 441.72949 441.72949 Loop time of 9.71477 on 1 procs for 1000 steps with 4000 atoms Performance: 8.894 ns/day, 2.699 hours/ns, 102.936 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9964 | 8.9964 | 8.9964 | 0.0 | 92.61 Neigh | 0.35213 | 0.35213 | 0.35213 | 0.0 | 3.62 Comm | 0.1562 | 0.1562 | 0.1562 | 0.0 | 1.61 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.19265 | 0.19265 | 0.19265 | 0.0 | 1.98 Other | | 0.01738 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4889 ave 4889 max 4889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225792 ave 225792 max 225792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225792 Ave neighs/atom = 56.448 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.38 | 5.38 | 5.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 9.096637 9.096637 -133.09066 -133.09066 275.07097 275.07097 307641.07 307641.07 441.72949 441.72949 4000 31.743595 31.743595 -110.71271 -110.71271 275.59138 275.59138 365704.8 365704.8 364.3061 364.3061 Loop time of 8.70473 on 1 procs for 1000 steps with 4000 atoms Performance: 9.926 ns/day, 2.418 hours/ns, 114.880 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1104 | 8.1104 | 8.1104 | 0.0 | 93.17 Neigh | 0.23039 | 0.23039 | 0.23039 | 0.0 | 2.65 Comm | 0.033421 | 0.033421 | 0.033421 | 0.0 | 0.38 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.27309 | 0.27309 | 0.27309 | 0.0 | 3.14 Other | | 0.05737 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4583 ave 4583 max 4583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191706 ave 191706 max 191706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191706 Ave neighs/atom = 47.9265 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.384 | 5.384 | 5.384 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 31.743595 31.743595 -110.71271 -110.71271 275.59138 275.59138 365704.8 365704.8 364.3061 364.3061 5000 45.34154 45.34154 -95.879049 -95.879049 273.20081 273.20081 430715.07 430715.07 283.55784 283.55784 Loop time of 7.65669 on 1 procs for 1000 steps with 4000 atoms Performance: 11.284 ns/day, 2.127 hours/ns, 130.605 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0296 | 7.0296 | 7.0296 | 0.0 | 91.81 Neigh | 0.21594 | 0.21594 | 0.21594 | 0.0 | 2.82 Comm | 0.09162 | 0.09162 | 0.09162 | 0.0 | 1.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30281 | 0.30281 | 0.30281 | 0.0 | 3.95 Other | | 0.01673 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4243 ave 4243 max 4243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162506 ave 162506 max 162506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162506 Ave neighs/atom = 40.6265 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.700483692223, Press = 287.705386433249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.384 | 5.384 | 5.384 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 45.34154 45.34154 -95.879049 -95.879049 273.20081 273.20081 430715.07 430715.07 283.55784 283.55784 6000 57.521633 57.521633 -83.042272 -83.042272 271.93041 271.93041 505518.64 505518.64 230.91929 230.91929 Loop time of 6.70384 on 1 procs for 1000 steps with 4000 atoms Performance: 12.888 ns/day, 1.862 hours/ns, 149.168 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9748 | 5.9748 | 5.9748 | 0.0 | 89.13 Neigh | 0.30508 | 0.30508 | 0.30508 | 0.0 | 4.55 Comm | 0.12955 | 0.12955 | 0.12955 | 0.0 | 1.93 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.25771 | 0.25771 | 0.25771 | 0.0 | 3.84 Other | | 0.03664 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3949 ave 3949 max 3949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138610 ave 138610 max 138610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138610 Ave neighs/atom = 34.6525 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.983845825511, Press = 263.451562870911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.389 | 5.389 | 5.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 57.521633 57.521633 -83.042272 -83.042272 271.93041 271.93041 505518.64 505518.64 230.91929 230.91929 7000 71.260126 71.260126 -70.95049 -70.95049 275.11608 275.11608 593049.88 593049.88 201.44628 201.44628 Loop time of 5.15743 on 1 procs for 1000 steps with 4000 atoms Performance: 16.753 ns/day, 1.433 hours/ns, 193.895 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.588 | 4.588 | 4.588 | 0.0 | 88.96 Neigh | 0.18744 | 0.18744 | 0.18744 | 0.0 | 3.63 Comm | 0.027759 | 0.027759 | 0.027759 | 0.0 | 0.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3165 | 0.3165 | 0.3165 | 0.0 | 6.14 Other | | 0.03765 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118902 ave 118902 max 118902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118902 Ave neighs/atom = 29.7255 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.221308659802, Press = 244.737175459963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.394 | 5.394 | 5.394 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 71.260126 71.260126 -70.95049 -70.95049 275.11608 275.11608 593049.88 593049.88 201.44628 201.44628 8000 80.995997 80.995997 -60.32022 -60.32022 273.3858 273.3858 693800.24 693800.24 180.65914 180.65914 Loop time of 5.30168 on 1 procs for 1000 steps with 4000 atoms Performance: 16.297 ns/day, 1.473 hours/ns, 188.620 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5922 | 4.5922 | 4.5922 | 0.0 | 86.62 Neigh | 0.23894 | 0.23894 | 0.23894 | 0.0 | 4.51 Comm | 0.087199 | 0.087199 | 0.087199 | 0.0 | 1.64 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34708 | 0.34708 | 0.34708 | 0.0 | 6.55 Other | | 0.03619 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101634 ave 101634 max 101634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101634 Ave neighs/atom = 25.4085 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.120909660736, Press = 226.571888392124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.4 | 5.4 | 5.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 80.995997 80.995997 -60.32022 -60.32022 273.3858 273.3858 693800.24 693800.24 180.65914 180.65914 9000 86.744939 86.744939 -53.116901 -53.116901 270.57221 270.57221 812008.72 812008.72 149.85555 149.85555 Loop time of 4.65547 on 1 procs for 1000 steps with 4000 atoms Performance: 18.559 ns/day, 1.293 hours/ns, 214.801 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.034 | 4.034 | 4.034 | 0.0 | 86.65 Neigh | 0.17497 | 0.17497 | 0.17497 | 0.0 | 3.76 Comm | 0.045184 | 0.045184 | 0.045184 | 0.0 | 0.97 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36546 | 0.36546 | 0.36546 | 0.0 | 7.85 Other | | 0.03587 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3269 ave 3269 max 3269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 87318 ave 87318 max 87318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87318 Ave neighs/atom = 21.8295 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.119696551544, Press = 210.964199306764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.406 | 5.406 | 5.406 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 86.744939 86.744939 -53.116901 -53.116901 270.57221 270.57221 812008.72 812008.72 149.85555 149.85555 10000 96.329325 96.329325 -44.604252 -44.604252 272.64556 272.64556 954117.24 954117.24 133.43293 133.43293 Loop time of 3.0345 on 1 procs for 1000 steps with 4000 atoms Performance: 28.473 ns/day, 0.843 hours/ns, 329.543 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5637 | 2.5637 | 2.5637 | 0.0 | 84.48 Neigh | 0.11564 | 0.11564 | 0.11564 | 0.0 | 3.81 Comm | 0.044084 | 0.044084 | 0.044084 | 0.0 | 1.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27534 | 0.27534 | 0.27534 | 0.0 | 9.07 Other | | 0.03575 | | | 1.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3099 ave 3099 max 3099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74518 ave 74518 max 74518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74518 Ave neighs/atom = 18.6295 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.124611676089, Press = 198.209825268453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.413 | 5.413 | 5.413 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 96.329325 96.329325 -44.604252 -44.604252 272.64556 272.64556 954117.24 954117.24 133.43293 133.43293 11000 102.51912 102.51912 -39.092618 -39.092618 273.95752 273.95752 1122646.9 1122646.9 115.44362 115.44362 Loop time of 3.50201 on 1 procs for 1000 steps with 4000 atoms Performance: 24.672 ns/day, 0.973 hours/ns, 285.551 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9881 | 2.9881 | 2.9881 | 0.0 | 85.33 Neigh | 0.10777 | 0.10777 | 0.10777 | 0.0 | 3.08 Comm | 0.043397 | 0.043397 | 0.043397 | 0.0 | 1.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34684 | 0.34684 | 0.34684 | 0.0 | 9.90 Other | | 0.01583 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64386 ave 64386 max 64386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64386 Ave neighs/atom = 16.0965 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.172214335487, Press = 186.5492909978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.421 | 5.421 | 5.421 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 102.51912 102.51912 -39.092618 -39.092618 273.95752 273.95752 1122646.9 1122646.9 115.44362 115.44362 12000 105.26636 105.26636 -34.50072 -34.50072 270.38889 270.38889 1319341.5 1319341.5 96.52369 96.52369 Loop time of 3.17436 on 1 procs for 1000 steps with 4000 atoms Performance: 27.218 ns/day, 0.882 hours/ns, 315.024 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6275 | 2.6275 | 2.6275 | 0.0 | 82.77 Neigh | 0.15852 | 0.15852 | 0.15852 | 0.0 | 4.99 Comm | 0.081571 | 0.081571 | 0.081571 | 0.0 | 2.57 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29183 | 0.29183 | 0.29183 | 0.0 | 9.19 Other | | 0.01489 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2735 ave 2735 max 2735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55104 ave 55104 max 55104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55104 Ave neighs/atom = 13.776 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.159898827018, Press = 175.452184059386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.429 | 5.429 | 5.429 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 105.26636 105.26636 -34.50072 -34.50072 270.38889 270.38889 1319341.5 1319341.5 96.52369 96.52369 13000 111.97028 111.97028 -29.384919 -29.384919 273.46122 273.46122 1551127.3 1551127.3 86.817874 86.817874 Loop time of 2.88804 on 1 procs for 1000 steps with 4000 atoms Performance: 29.916 ns/day, 0.802 hours/ns, 346.255 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3962 | 2.3962 | 2.3962 | 0.0 | 82.97 Neigh | 0.13056 | 0.13056 | 0.13056 | 0.0 | 4.52 Comm | 0.04085 | 0.04085 | 0.04085 | 0.0 | 1.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28506 | 0.28506 | 0.28506 | 0.0 | 9.87 Other | | 0.03532 | | | 1.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2624 ave 2624 max 2624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47184 ave 47184 max 47184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47184 Ave neighs/atom = 11.796 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.078769141115, Press = 165.289353493254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.437 | 5.437 | 5.437 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 111.97028 111.97028 -29.384919 -29.384919 273.46122 273.46122 1551127.3 1551127.3 86.817874 86.817874 14000 115.26289 115.26289 -25.12175 -25.12175 271.58361 271.58361 1826945.1 1826945.1 77.568773 77.568773 Loop time of 2.44779 on 1 procs for 1000 steps with 4000 atoms Performance: 35.297 ns/day, 0.680 hours/ns, 408.532 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.993 | 1.993 | 1.993 | 0.0 | 81.42 Neigh | 0.12362 | 0.12362 | 0.12362 | 0.0 | 5.05 Comm | 0.020113 | 0.020113 | 0.020113 | 0.0 | 0.82 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.29581 | 0.29581 | 0.29581 | 0.0 | 12.08 Other | | 0.01516 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2451 ave 2451 max 2451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39662 ave 39662 max 39662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39662 Ave neighs/atom = 9.9155 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.951439793469, Press = 156.043672313653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.457 | 5.457 | 5.457 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 115.26289 115.26289 -25.12175 -25.12175 271.58361 271.58361 1826945.1 1826945.1 77.568773 77.568773 15000 119.37995 119.37995 -21.451697 -21.451697 272.44838 272.44838 2155864.7 2155864.7 62.839596 62.839596 Loop time of 2.2643 on 1 procs for 1000 steps with 4000 atoms Performance: 38.158 ns/day, 0.629 hours/ns, 441.638 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.705 | 1.705 | 1.705 | 0.0 | 75.30 Neigh | 0.095219 | 0.095219 | 0.095219 | 0.0 | 4.21 Comm | 0.038579 | 0.038579 | 0.038579 | 0.0 | 1.70 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3712 | 0.3712 | 0.3712 | 0.0 | 16.39 Other | | 0.0543 | | | 2.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2281 ave 2281 max 2281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33458 ave 33458 max 33458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33458 Ave neighs/atom = 8.3645 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.910610137586, Press = 147.59039075723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.467 | 5.467 | 5.467 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 119.37995 119.37995 -21.451697 -21.451697 272.44838 272.44838 2155864.7 2155864.7 62.839596 62.839596 16000 122.93069 122.93069 -18.030437 -18.030437 272.69885 272.69885 2541527.8 2541527.8 56.234366 56.234366 Loop time of 1.96357 on 1 procs for 1000 steps with 4000 atoms Performance: 44.002 ns/day, 0.545 hours/ns, 509.277 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4847 | 1.4847 | 1.4847 | 0.0 | 75.61 Neigh | 0.13083 | 0.13083 | 0.13083 | 0.0 | 6.66 Comm | 0.057868 | 0.057868 | 0.057868 | 0.0 | 2.95 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2757 | 0.2757 | 0.2757 | 0.0 | 14.04 Other | | 0.01446 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2146 ave 2146 max 2146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28144 ave 28144 max 28144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28144 Ave neighs/atom = 7.036 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.930076672961, Press = 139.696807583979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.479 | 5.479 | 5.479 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 122.93069 122.93069 -18.030437 -18.030437 272.69885 272.69885 2541527.8 2541527.8 56.234366 56.234366 17000 126.32417 126.32417 -15.120651 -15.120651 273.6346 273.6346 2994433.6 2994433.6 47.964404 47.964404 Loop time of 1.85102 on 1 procs for 1000 steps with 4000 atoms Performance: 46.677 ns/day, 0.514 hours/ns, 540.244 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3506 | 1.3506 | 1.3506 | 0.0 | 72.97 Neigh | 0.051564 | 0.051564 | 0.051564 | 0.0 | 2.79 Comm | 0.017378 | 0.017378 | 0.017378 | 0.0 | 0.94 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41692 | 0.41692 | 0.41692 | 0.0 | 22.52 Other | | 0.01448 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1957 ave 1957 max 1957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23752 ave 23752 max 23752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23752 Ave neighs/atom = 5.938 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.907850583618, Press = 132.360194122347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.504 | 5.504 | 5.504 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 126.32417 126.32417 -15.120651 -15.120651 273.6346 273.6346 2994433.6 2994433.6 47.964404 47.964404 18000 128.2067 128.2067 -13.402072 -13.402072 273.95178 273.95178 3528087 3528087 41.374569 41.374569 Loop time of 1.66081 on 1 procs for 1000 steps with 4000 atoms Performance: 52.023 ns/day, 0.461 hours/ns, 602.115 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1501 | 1.1501 | 1.1501 | 0.0 | 69.25 Neigh | 0.085808 | 0.085808 | 0.085808 | 0.0 | 5.17 Comm | 0.016242 | 0.016242 | 0.016242 | 0.0 | 0.98 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33453 | 0.33453 | 0.33453 | 0.0 | 20.14 Other | | 0.07408 | | | 4.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1866 ave 1866 max 1866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20636 ave 20636 max 20636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20636 Ave neighs/atom = 5.159 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.885048336035, Press = 125.578548910647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.517 | 5.517 | 5.517 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 128.2067 128.2067 -13.402072 -13.402072 273.95178 273.95178 3528087 3528087 41.374569 41.374569 19000 131.50627 131.50627 -11.465226 -11.465226 276.58805 276.58805 4160893.2 4160893.2 34.849406 34.849406 Loop time of 1.54835 on 1 procs for 1000 steps with 4000 atoms Performance: 55.801 ns/day, 0.430 hours/ns, 645.848 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0862 | 1.0862 | 1.0862 | 0.0 | 70.15 Neigh | 0.10375 | 0.10375 | 0.10375 | 0.0 | 6.70 Comm | 0.035617 | 0.035617 | 0.035617 | 0.0 | 2.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.289 | 0.289 | 0.289 | 0.0 | 18.66 Other | | 0.0338 | | | 2.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1721 ave 1721 max 1721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17628 ave 17628 max 17628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17628 Ave neighs/atom = 4.407 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.865420341319, Press = 119.334602635447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.547 | 5.547 | 5.547 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 131.50627 131.50627 -11.465226 -11.465226 276.58805 276.58805 4160893.2 4160893.2 34.849406 34.849406 20000 129.45805 129.45805 -9.6157363 -9.6157363 269.04767 269.04767 4910331.9 4910331.9 28.881236 28.881236 Loop time of 1.4581 on 1 procs for 1000 steps with 4000 atoms Performance: 59.255 ns/day, 0.405 hours/ns, 685.825 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0736 | 1.0736 | 1.0736 | 0.0 | 73.63 Neigh | 0.081401 | 0.081401 | 0.081401 | 0.0 | 5.58 Comm | 0.034572 | 0.034572 | 0.034572 | 0.0 | 2.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23479 | 0.23479 | 0.23479 | 0.0 | 16.10 Other | | 0.03372 | | | 2.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1558 ave 1558 max 1558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 3.704 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.921602170288, Press = 113.568383087236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.58 | 5.58 | 5.58 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 129.45805 129.45805 -9.6157363 -9.6157363 269.04767 269.04767 4910331.9 4910331.9 28.881236 28.881236 21000 131.84572 131.84572 -8.0398043 -8.0398043 270.61804 270.61804 5790301.2 5790301.2 24.627843 24.627843 Loop time of 1.35637 on 1 procs for 1000 steps with 4000 atoms Performance: 63.699 ns/day, 0.377 hours/ns, 737.262 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85935 | 0.85935 | 0.85935 | 0.0 | 63.36 Neigh | 0.070844 | 0.070844 | 0.070844 | 0.0 | 5.22 Comm | 0.013792 | 0.013792 | 0.013792 | 0.0 | 1.02 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.39876 | 0.39876 | 0.39876 | 0.0 | 29.40 Other | | 0.01361 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1465 ave 1465 max 1465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12600 ave 12600 max 12600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12600 Ave neighs/atom = 3.15 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.955779009997, Press = 108.211766131381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.617 | 5.617 | 5.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 131.84572 131.84572 -8.0398043 -8.0398043 270.61804 270.61804 5790301.2 5790301.2 24.627843 24.627843 22000 134.60784 134.60784 -7.2728946 -7.2728946 274.47791 274.47791 6824677.2 6824677.2 21.902374 21.902374 Loop time of 1.32318 on 1 procs for 1000 steps with 4000 atoms Performance: 65.297 ns/day, 0.368 hours/ns, 755.756 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84127 | 0.84127 | 0.84127 | 0.0 | 63.58 Neigh | 0.16086 | 0.16086 | 0.16086 | 0.0 | 12.16 Comm | 0.013471 | 0.013471 | 0.013471 | 0.0 | 1.02 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29377 | 0.29377 | 0.29377 | 0.0 | 22.20 Other | | 0.01379 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1369 ave 1369 max 1369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10920 ave 10920 max 10920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10920 Ave neighs/atom = 2.73 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.946910893013, Press = 103.243478938188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.657 | 5.657 | 5.657 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 134.60784 134.60784 -7.2728946 -7.2728946 274.47791 274.47791 6824677.2 6824677.2 21.902374 21.902374 23000 135.99377 135.99377 -5.8227417 -5.8227417 274.35365 274.35365 8046710.5 8046710.5 18.207531 18.207531 Loop time of 1.24828 on 1 procs for 1000 steps with 4000 atoms Performance: 69.215 ns/day, 0.347 hours/ns, 801.105 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80569 | 0.80569 | 0.80569 | 0.0 | 64.54 Neigh | 0.10097 | 0.10097 | 0.10097 | 0.0 | 8.09 Comm | 0.012701 | 0.012701 | 0.012701 | 0.0 | 1.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27536 | 0.27536 | 0.27536 | 0.0 | 22.06 Other | | 0.05352 | | | 4.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1283 ave 1283 max 1283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9366 Ave neighs/atom = 2.3415 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.961698188472, Press = 98.6385808136767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.701 | 5.701 | 5.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 135.99377 135.99377 -5.8227417 -5.8227417 274.35365 274.35365 8046710.5 8046710.5 18.207531 18.207531 24000 136.60583 136.60583 -4.9756179 -4.9756179 273.8989 273.8989 9481856.5 9481856.5 15.635555 15.635555 Loop time of 1.17035 on 1 procs for 1000 steps with 4000 atoms Performance: 73.824 ns/day, 0.325 hours/ns, 854.448 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66106 | 0.66106 | 0.66106 | 0.0 | 56.48 Neigh | 0.079825 | 0.079825 | 0.079825 | 0.0 | 6.82 Comm | 0.012183 | 0.012183 | 0.012183 | 0.0 | 1.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38395 | 0.38395 | 0.38395 | 0.0 | 32.81 Other | | 0.03329 | | | 2.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1220 ave 1220 max 1220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7948 ave 7948 max 7948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7948 Ave neighs/atom = 1.987 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.970979838963, Press = 94.357112031859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.75 | 5.75 | 5.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 136.60583 136.60583 -4.9756179 -4.9756179 273.8989 273.8989 9481856.5 9481856.5 15.635555 15.635555 25000 137.20202 137.20202 -4.2967236 -4.2967236 273.73892 273.73892 11172162 11172162 13.362192 13.362192 Loop time of 1.10052 on 1 procs for 1000 steps with 4000 atoms Performance: 78.509 ns/day, 0.306 hours/ns, 908.664 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64804 | 0.64804 | 0.64804 | 0.0 | 58.88 Neigh | 0.078964 | 0.078964 | 0.078964 | 0.0 | 7.18 Comm | 0.01171 | 0.01171 | 0.01171 | 0.0 | 1.06 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.34853 | 0.34853 | 0.34853 | 0.0 | 31.67 Other | | 0.01322 | | | 1.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1163 ave 1163 max 1163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6406 ave 6406 max 6406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6406 Ave neighs/atom = 1.6015 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.985008618866, Press = 90.3785196499782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.83 | 5.83 | 5.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 137.20202 137.20202 -4.2967236 -4.2967236 273.73892 273.73892 11172162 11172162 13.362192 13.362192 26000 139.79879 139.79879 -3.4710108 -3.4710108 277.16515 277.16515 13160249 13160249 11.367076 11.367076 Loop time of 1.05033 on 1 procs for 1000 steps with 4000 atoms Performance: 82.260 ns/day, 0.292 hours/ns, 952.082 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63157 | 0.63157 | 0.63157 | 0.0 | 60.13 Neigh | 0.057742 | 0.057742 | 0.057742 | 0.0 | 5.50 Comm | 0.011485 | 0.011485 | 0.011485 | 0.0 | 1.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33646 | 0.33646 | 0.33646 | 0.0 | 32.03 Other | | 0.01304 | | | 1.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1101 ave 1101 max 1101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5498 ave 5498 max 5498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5498 Ave neighs/atom = 1.3745 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.987623571809, Press = 86.6761106389627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.89 | 5.89 | 5.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 139.79879 139.79879 -3.4710108 -3.4710108 277.16515 277.16515 13160249 13160249 11.367076 11.367076 27000 137.21189 137.21189 -2.9975908 -2.9975908 271.24474 271.24474 15500663 15500663 9.6496192 9.6496192 Loop time of 1.03996 on 1 procs for 1000 steps with 4000 atoms Performance: 83.080 ns/day, 0.289 hours/ns, 961.571 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58942 | 0.58942 | 0.58942 | 0.0 | 56.68 Neigh | 0.079601 | 0.079601 | 0.079601 | 0.0 | 7.65 Comm | 0.011245 | 0.011245 | 0.011245 | 0.0 | 1.08 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.34645 | 0.34645 | 0.34645 | 0.0 | 33.31 Other | | 0.01322 | | | 1.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1045 ave 1045 max 1045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4708 ave 4708 max 4708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4708 Ave neighs/atom = 1.177 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.986565598387, Press = 83.2260875977554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.988 | 5.988 | 5.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 137.21189 137.21189 -2.9975908 -2.9975908 271.24474 271.24474 15500663 15500663 9.6496192 9.6496192 28000 138.38459 138.38459 -2.6595703 -2.6595703 272.85949 272.85949 18241804 18241804 8.1487649 8.1487649 Loop time of 0.97932 on 1 procs for 1000 steps with 4000 atoms Performance: 88.224 ns/day, 0.272 hours/ns, 1021.117 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56171 | 0.56171 | 0.56171 | 0.0 | 57.36 Neigh | 0.060561 | 0.060561 | 0.060561 | 0.0 | 6.18 Comm | 0.030988 | 0.030988 | 0.030988 | 0.0 | 3.16 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.29491 | 0.29491 | 0.29491 | 0.0 | 30.11 Other | | 0.03111 | | | 3.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 968 ave 968 max 968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4014 ave 4014 max 4014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4014 Ave neighs/atom = 1.0035 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.965153794327, Press = 80.0059196000842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.06 | 6.06 | 6.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 138.38459 138.38459 -2.6595703 -2.6595703 272.85949 272.85949 18241804 18241804 8.1487649 8.1487649 29000 135.50239 135.50239 -2.3307728 -2.3307728 266.64761 266.64761 21469707 21469707 6.8154357 6.8154357 Loop time of 0.93925 on 1 procs for 1000 steps with 4000 atoms Performance: 91.988 ns/day, 0.261 hours/ns, 1064.679 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45787 | 0.45787 | 0.45787 | 0.0 | 48.75 Neigh | 0.080817 | 0.080817 | 0.080817 | 0.0 | 8.60 Comm | 0.039878 | 0.039878 | 0.039878 | 0.0 | 4.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3481 | 0.3481 | 0.3481 | 0.0 | 37.06 Other | | 0.01255 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 917 ave 917 max 917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3396 Ave neighs/atom = 0.849 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.97944053752, Press = 76.9991838631273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.178 | 6.178 | 6.178 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 135.50239 135.50239 -2.3307728 -2.3307728 266.64761 266.64761 21469707 21469707 6.8154357 6.8154357 30000 137.65135 137.65135 -1.7398174 -1.7398174 269.66167 269.66167 25253658 25253658 5.8274073 5.8274073 Loop time of 0.910517 on 1 procs for 1000 steps with 4000 atoms Performance: 94.891 ns/day, 0.253 hours/ns, 1098.277 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52059 | 0.52059 | 0.52059 | 0.0 | 57.18 Neigh | 0.042956 | 0.042956 | 0.042956 | 0.0 | 4.72 Comm | 0.03015 | 0.03015 | 0.03015 | 0.0 | 3.31 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.28458 | 0.28458 | 0.28458 | 0.0 | 31.25 Other | | 0.03221 | | | 3.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 884 ave 884 max 884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2874 ave 2874 max 2874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2874 Ave neighs/atom = 0.7185 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.985834361059, Press = 74.1869810520489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.308 | 6.308 | 6.308 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 137.65135 137.65135 -1.7398174 -1.7398174 269.66167 269.66167 25253658 25253658 5.8274073 5.8274073 31000 140.35548 140.35548 -1.5381038 -1.5381038 274.50276 274.50276 29697717 29697717 5.0515438 5.0515438 Loop time of 0.901275 on 1 procs for 1000 steps with 4000 atoms Performance: 95.864 ns/day, 0.250 hours/ns, 1109.539 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52056 | 0.52056 | 0.52056 | 0.0 | 57.76 Neigh | 0.07827 | 0.07827 | 0.07827 | 0.0 | 8.68 Comm | 0.0098252 | 0.0098252 | 0.0098252 | 0.0 | 1.09 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.26059 | 0.26059 | 0.26059 | 0.0 | 28.91 Other | | 0.032 | | | 3.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 871 ave 871 max 871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2462 Ave neighs/atom = 0.6155 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.994100984647, Press = 71.5539571180492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.501 | 6.501 | 6.501 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 140.35548 140.35548 -1.5381038 -1.5381038 274.50276 274.50276 29697717 29697717 5.0515438 5.0515438 32000 138.64902 138.64902 -1.4541186 -1.4541186 271.03901 271.03901 34911515 34911515 4.2685388 4.2685388 Loop time of 0.502669 on 1 procs for 1000 steps with 4000 atoms Performance: 171.882 ns/day, 0.140 hours/ns, 1989.380 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26243 | 0.26243 | 0.26243 | 0.0 | 52.21 Neigh | 0.047166 | 0.047166 | 0.047166 | 0.0 | 9.38 Comm | 0.0097346 | 0.0097346 | 0.0097346 | 0.0 | 1.94 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.17135 | 0.17135 | 0.17135 | 0.0 | 34.09 Other | | 0.01195 | | | 2.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 812 ave 812 max 812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2118 ave 2118 max 2118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2118 Ave neighs/atom = 0.5295 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.974095021024, Press = 69.0850769559795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 138.64902 138.64902 -1.4541186 -1.4541186 271.03901 271.03901 34911515 34911515 4.2685388 4.2685388 33000 139.93959 139.93959 -1.2757291 -1.2757291 273.1906 273.1906 41024024 41024024 3.6480066 3.6480066 Loop time of 0.737515 on 1 procs for 1000 steps with 4000 atoms Performance: 117.150 ns/day, 0.205 hours/ns, 1355.905 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34222 | 0.34222 | 0.34222 | 0.0 | 46.40 Neigh | 0.077072 | 0.077072 | 0.077072 | 0.0 | 10.45 Comm | 0.0096569 | 0.0096569 | 0.0096569 | 0.0 | 1.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29612 | 0.29612 | 0.29612 | 0.0 | 40.15 Other | | 0.01241 | | | 1.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 739 ave 739 max 739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1840 Ave neighs/atom = 0.46 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.961361463783, Press = 66.7673045313158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.838 | 6.838 | 6.838 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 139.93959 139.93959 -1.2757291 -1.2757291 273.1906 273.1906 41024024 41024024 3.6480066 3.6480066 34000 141.95674 141.95674 -0.94783593 -0.94783593 276.4586 276.4586 48193914 48193914 3.154135 3.154135 Loop time of 0.449242 on 1 procs for 1000 steps with 4000 atoms Performance: 192.324 ns/day, 0.125 hours/ns, 2225.972 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21306 | 0.21306 | 0.21306 | 0.0 | 47.43 Neigh | 0.058032 | 0.058032 | 0.058032 | 0.0 | 12.92 Comm | 0.0092812 | 0.0092812 | 0.0092812 | 0.0 | 2.07 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.15647 | 0.15647 | 0.15647 | 0.0 | 34.83 Other | | 0.01236 | | | 2.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 691 ave 691 max 691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1544 ave 1544 max 1544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1544 Ave neighs/atom = 0.386 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.964379187288, Press = 64.5887531273657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.095 | 7.095 | 7.095 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 141.95674 141.95674 -0.94783593 -0.94783593 276.4586 276.4586 48193914 48193914 3.154135 3.154135 35000 138.70504 138.70504 -0.80187669 -0.80187669 269.8856 269.8856 56619056 56619056 2.6174637 2.6174637 Loop time of 0.719704 on 1 procs for 1000 steps with 4000 atoms Performance: 120.049 ns/day, 0.200 hours/ns, 1389.460 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34208 | 0.34208 | 0.34208 | 0.0 | 47.53 Neigh | 0.10215 | 0.10215 | 0.10215 | 0.0 | 14.19 Comm | 0.0090501 | 0.0090501 | 0.0090501 | 0.0 | 1.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25435 | 0.25435 | 0.25435 | 0.0 | 35.34 Other | | 0.01205 | | | 1.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 672 ave 672 max 672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1244 ave 1244 max 1244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1244 Ave neighs/atom = 0.311 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.965284169694, Press = 62.5386303360322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.381 | 7.381 | 7.381 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 138.70504 138.70504 -0.80187669 -0.80187669 269.8856 269.8856 56619056 56619056 2.6174637 2.6174637 36000 139.09658 139.09658 -0.73541102 -0.73541102 270.51447 270.51447 66485054 66485054 2.2275199 2.2275199 Loop time of 0.872395 on 1 procs for 1000 steps with 4000 atoms Performance: 99.038 ns/day, 0.242 hours/ns, 1146.270 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37027 | 0.37027 | 0.37027 | 0.0 | 42.44 Neigh | 0.16837 | 0.16837 | 0.16837 | 0.0 | 19.30 Comm | 0.0089309 | 0.0089309 | 0.0089309 | 0.0 | 1.02 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31311 | 0.31311 | 0.31311 | 0.0 | 35.89 Other | | 0.01169 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 643 ave 643 max 643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1072 ave 1072 max 1072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1072 Ave neighs/atom = 0.268 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.985176530378, Press = 60.6065489827643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.696 | 7.696 | 7.696 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 139.09658 139.09658 -0.73541102 -0.73541102 270.51447 270.51447 66485054 66485054 2.2275199 2.2275199 37000 137.68114 137.68114 -0.67695632 -0.67695632 267.66312 267.66312 78047129 78047129 1.897281 1.897281 Loop time of 0.863234 on 1 procs for 1000 steps with 4000 atoms Performance: 100.089 ns/day, 0.240 hours/ns, 1158.434 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45438 | 0.45438 | 0.45438 | 0.0 | 52.64 Neigh | 0.11302 | 0.11302 | 0.11302 | 0.0 | 13.09 Comm | 0.0085566 | 0.0085566 | 0.0085566 | 0.0 | 0.99 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27576 | 0.27576 | 0.27576 | 0.0 | 31.95 Other | | 0.01149 | | | 1.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 586 ave 586 max 586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1004 ave 1004 max 1004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1004 Ave neighs/atom = 0.251 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.995508254925, Press = 58.7835580064039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.135 | 8.135 | 8.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 137.68114 137.68114 -0.67695632 -0.67695632 267.66312 267.66312 78047129 78047129 1.897281 1.897281 38000 141.39749 141.39749 -0.62170696 -0.62170696 274.74576 274.74576 91570301 91570301 1.6471188 1.6471188 Loop time of 0.643355 on 1 procs for 1000 steps with 4000 atoms Performance: 134.296 ns/day, 0.179 hours/ns, 1554.351 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26145 | 0.26145 | 0.26145 | 0.0 | 40.64 Neigh | 0.13877 | 0.13877 | 0.13877 | 0.0 | 21.57 Comm | 0.0082779 | 0.0082779 | 0.0082779 | 0.0 | 1.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22342 | 0.22342 | 0.22342 | 0.0 | 34.73 Other | | 0.01141 | | | 1.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 564 ave 564 max 564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 852 ave 852 max 852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852 Ave neighs/atom = 0.213 Neighbor list builds = 44 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.993756431897, Press = 57.0613619045997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 141.39749 141.39749 -0.62170696 -0.62170696 274.74576 274.74576 91570301 91570301 1.6471188 1.6471188 39000 138.81249 138.81249 -0.40960119 -0.40960119 269.33458 269.33458 1.0743718e+08 1.0743718e+08 1.3791125 1.3791125 Loop time of 0.886668 on 1 procs for 1000 steps with 4000 atoms Performance: 97.443 ns/day, 0.246 hours/ns, 1127.818 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30728 | 0.30728 | 0.30728 | 0.0 | 34.66 Neigh | 0.30458 | 0.30458 | 0.30458 | 0.0 | 34.35 Comm | 0.0081942 | 0.0081942 | 0.0081942 | 0.0 | 0.92 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25511 | 0.25511 | 0.25511 | 0.0 | 28.77 Other | | 0.01147 | | | 1.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 501 ave 501 max 501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 746 ave 746 max 746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746 Ave neighs/atom = 0.1865 Neighbor list builds = 45 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.005574791895, Press = 55.4325369937134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.168 | 9.168 | 9.168 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 138.81249 138.81249 -0.40960119 -0.40960119 269.33458 269.33458 1.0743718e+08 1.0743718e+08 1.3791125 1.3791125 40000 140.49321 140.49321 -0.5020179 -0.5020179 272.76483 272.76483 1.2601024e+08 1.2601024e+08 1.1878963 1.1878963 Loop time of 0.88711 on 1 procs for 1000 steps with 4000 atoms Performance: 97.395 ns/day, 0.246 hours/ns, 1127.256 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33026 | 0.33026 | 0.33026 | 0.0 | 37.23 Neigh | 0.25119 | 0.25119 | 0.25119 | 0.0 | 28.32 Comm | 0.0097609 | 0.0097609 | 0.0097609 | 0.0 | 1.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28468 | 0.28468 | 0.28468 | 0.0 | 32.09 Other | | 0.01119 | | | 1.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 474 ave 474 max 474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 650 ave 650 max 650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 650 Ave neighs/atom = 0.1625 Neighbor list builds = 47 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.016421242726, Press = 53.8901741816027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.645 | 9.645 | 9.645 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 140.49321 140.49321 -0.5020179 -0.5020179 272.76483 272.76483 1.2601024e+08 1.2601024e+08 1.1878963 1.1878963 41000 140.3953 140.3953 -0.36443065 -0.36443065 272.30925 272.30925 1.4770976e+08 1.4770976e+08 1.0152622 1.0152622 Loop time of 0.888103 on 1 procs for 1000 steps with 4000 atoms Performance: 97.286 ns/day, 0.247 hours/ns, 1125.996 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30639 | 0.30639 | 0.30639 | 0.0 | 34.50 Neigh | 0.20708 | 0.20708 | 0.20708 | 0.0 | 23.32 Comm | 0.027622 | 0.027622 | 0.027622 | 0.0 | 3.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33601 | 0.33601 | 0.33601 | 0.0 | 37.83 Other | | 0.01098 | | | 1.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 439 ave 439 max 439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 518 ave 518 max 518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518 Ave neighs/atom = 0.1295 Neighbor list builds = 49 Dangerous builds = 0 if "${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 147709756.495155 A^3 has become larger than 144940209.626461 A^3. Aborting calculation. Total wall time: 0:02:03