# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.164724573493004*${_u_distance} variable latticeconst_converted equal 6.164724573493004*1 lattice fcc ${latticeconst_converted} lattice fcc 6.164724573493 Lattice spacing in x,y,z = 6.16472 6.16472 6.16472 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (61.6472 61.6472 61.6472) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000504971 secs variable mass_converted equal 131.293*${_u_mass} variable mass_converted equal 131.293*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Xe__MO_648694198005_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Xe mass 1 ${mass_converted} mass 1 131.293 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 234283.138936338 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 234283.138936338/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 234283.138936338/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 234283.138936338/(1*1*${_u_distance}) variable V0_metal equal 234283.138936338/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 234283.138936338*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 234283.138936338 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 12.8 ghost atom cutoff = 12.8 binsize = 6.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -444.80152 -444.80152 -617.01053 -617.01053 333.15 333.15 234283.14 234283.14 785.11617 785.11617 1000 -252.40521 -252.40521 -413.14239 -413.14239 310.95698 310.95698 302397.07 302397.07 835.28288 835.28288 Loop time of 26.6085 on 1 procs for 1000 steps with 4000 atoms Performance: 3.247 ns/day, 7.391 hours/ns, 37.582 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 | 25.553 | 25.553 | 25.553 | 0.0 | 96.03 Neigh | 0.44787 | 0.44787 | 0.44787 | 0.0 | 1.68 Comm | 0.088259 | 0.088259 | 0.088259 | 0.0 | 0.33 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.47982 | 0.47982 | 0.47982 | 0.0 | 1.80 Other | | 0.03966 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6249 ave 6249 max 6249 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: 466568 ave 466568 max 466568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466568 Ave neighs/atom = 116.642 Neighbor list builds = 12 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -252.40521 -252.40521 -413.14239 -413.14239 310.95698 310.95698 302397.07 302397.07 835.28288 835.28288 2000 -147.34655 -147.34655 -320.57332 -320.57332 335.11893 335.11893 376647.17 376647.17 423.15543 423.15543 Loop time of 21.1639 on 1 procs for 1000 steps with 4000 atoms Performance: 4.082 ns/day, 5.879 hours/ns, 47.250 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.022 | 20.022 | 20.022 | 0.0 | 94.61 Neigh | 0.44169 | 0.44169 | 0.44169 | 0.0 | 2.09 Comm | 0.16279 | 0.16279 | 0.16279 | 0.0 | 0.77 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.45817 | 0.45817 | 0.45817 | 0.0 | 2.16 Other | | 0.07887 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5971 ave 5971 max 5971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 369620 ave 369620 max 369620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369620 Ave neighs/atom = 92.405 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.486 | 5.486 | 5.486 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -147.34655 -147.34655 -320.57332 -320.57332 335.11893 335.11893 376647.17 376647.17 423.15543 423.15543 3000 -100.63868 -100.63868 -272.73881 -272.73881 332.93938 332.93938 439291.23 439291.23 227.52227 227.52227 Loop time of 18.1865 on 1 procs for 1000 steps with 4000 atoms Performance: 4.751 ns/day, 5.052 hours/ns, 54.986 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.242 | 17.242 | 17.242 | 0.0 | 94.80 Neigh | 0.36043 | 0.36043 | 0.36043 | 0.0 | 1.98 Comm | 0.079574 | 0.079574 | 0.079574 | 0.0 | 0.44 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.40625 | 0.40625 | 0.40625 | 0.0 | 2.23 Other | | 0.09869 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5658 ave 5658 max 5658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319102 ave 319102 max 319102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319102 Ave neighs/atom = 79.7755 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.486 | 5.486 | 5.486 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -100.63868 -100.63868 -272.73881 -272.73881 332.93938 332.93938 439291.23 439291.23 227.52227 227.52227 4000 -70.374303 -70.374303 -242.49707 -242.49707 332.98316 332.98316 495755.95 495755.95 159.57946 159.57946 Loop time of 15.921 on 1 procs for 1000 steps with 4000 atoms Performance: 5.427 ns/day, 4.423 hours/ns, 62.810 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.093 | 15.093 | 15.093 | 0.0 | 94.80 Neigh | 0.25187 | 0.25187 | 0.25187 | 0.0 | 1.58 Comm | 0.068012 | 0.068012 | 0.068012 | 0.0 | 0.43 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.45878 | 0.45878 | 0.45878 | 0.0 | 2.88 Other | | 0.0489 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5409 ave 5409 max 5409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283490 ave 283490 max 283490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283490 Ave neighs/atom = 70.8725 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.49 | 5.49 | 5.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -70.374303 -70.374303 -242.49707 -242.49707 332.98316 332.98316 495755.95 495755.95 159.57946 159.57946 5000 -46.936897 -46.936897 -219.35367 -219.35367 333.55193 333.55193 552591.49 552591.49 107.35689 107.35689 Loop time of 13.6647 on 1 procs for 1000 steps with 4000 atoms Performance: 6.323 ns/day, 3.796 hours/ns, 73.181 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.93 | 12.93 | 12.93 | 0.0 | 94.63 Neigh | 0.23247 | 0.23247 | 0.23247 | 0.0 | 1.70 Comm | 0.0835 | 0.0835 | 0.0835 | 0.0 | 0.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40011 | 0.40011 | 0.40011 | 0.0 | 2.93 Other | | 0.01824 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5139 ave 5139 max 5139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255046 ave 255046 max 255046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255046 Ave neighs/atom = 63.7615 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 335.790931648866, Press = 108.73739571317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.49 | 5.49 | 5.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -46.936897 -46.936897 -219.35367 -219.35367 333.55193 333.55193 552591.49 552591.49 107.35689 107.35689 6000 -24.13669 -24.13669 -196.50587 -196.50587 333.45988 333.45988 617725.22 617725.22 103.34312 103.34312 Loop time of 13.4989 on 1 procs for 1000 steps with 4000 atoms Performance: 6.401 ns/day, 3.750 hours/ns, 74.080 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.721 | 12.721 | 12.721 | 0.0 | 94.24 Neigh | 0.29309 | 0.29309 | 0.29309 | 0.0 | 2.17 Comm | 0.10547 | 0.10547 | 0.10547 | 0.0 | 0.78 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3407 | 0.3407 | 0.3407 | 0.0 | 2.52 Other | | 0.03826 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4909 ave 4909 max 4909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227898 ave 227898 max 227898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227898 Ave neighs/atom = 56.9745 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.062938501869, Press = 122.825552409519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.494 | 5.494 | 5.494 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -24.13669 -24.13669 -196.50587 -196.50587 333.45988 333.45988 617725.22 617725.22 103.34312 103.34312 7000 -5.9861071 -5.9861071 -178.18068 -178.18068 333.12209 333.12209 688349.73 688349.73 99.28036 99.28036 Loop time of 11.7256 on 1 procs for 1000 steps with 4000 atoms Performance: 7.368 ns/day, 3.257 hours/ns, 85.284 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.034 | 11.034 | 11.034 | 0.0 | 94.10 Neigh | 0.21411 | 0.21411 | 0.21411 | 0.0 | 1.83 Comm | 0.094308 | 0.094308 | 0.094308 | 0.0 | 0.80 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34541 | 0.34541 | 0.34541 | 0.0 | 2.95 Other | | 0.03811 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4687 ave 4687 max 4687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 204876 ave 204876 max 204876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204876 Ave neighs/atom = 51.219 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.059952571222, Press = 115.211398226669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.494 | 5.494 | 5.494 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -5.9861071 -5.9861071 -178.18068 -178.18068 333.12209 333.12209 688349.73 688349.73 99.28036 99.28036 8000 12.436539 12.436539 -160.49646 -160.49646 334.55061 334.55061 773135.81 773135.81 108.35138 108.35138 Loop time of 10.7339 on 1 procs for 1000 steps with 4000 atoms Performance: 8.049 ns/day, 2.982 hours/ns, 93.163 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.935 | 9.935 | 9.935 | 0.0 | 92.56 Neigh | 0.26431 | 0.26431 | 0.26431 | 0.0 | 2.46 Comm | 0.11228 | 0.11228 | 0.11228 | 0.0 | 1.05 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38432 | 0.38432 | 0.38432 | 0.0 | 3.58 Other | | 0.03789 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184908 ave 184908 max 184908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184908 Ave neighs/atom = 46.227 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.048939418549, Press = 112.923386723487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.498 | 5.498 | 5.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 12.436539 12.436539 -160.49646 -160.49646 334.55061 334.55061 773135.81 773135.81 108.35138 108.35138 9000 28.147899 28.147899 -144.39683 -144.39683 333.79948 333.79948 873140.59 873140.59 93.551103 93.551103 Loop time of 9.82703 on 1 procs for 1000 steps with 4000 atoms Performance: 8.792 ns/day, 2.730 hours/ns, 101.760 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9642 | 8.9642 | 8.9642 | 0.0 | 91.22 Neigh | 0.20384 | 0.20384 | 0.20384 | 0.0 | 2.07 Comm | 0.090822 | 0.090822 | 0.090822 | 0.0 | 0.92 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.51053 | 0.51053 | 0.51053 | 0.0 | 5.20 Other | | 0.05764 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4237 ave 4237 max 4237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163818 ave 163818 max 163818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163818 Ave neighs/atom = 40.9545 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.155190263316, Press = 110.745686878149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.498 | 5.498 | 5.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 28.147899 28.147899 -144.39683 -144.39683 333.79948 333.79948 873140.59 873140.59 93.551103 93.551103 10000 43.163502 43.163502 -128.81383 -128.81383 332.70181 332.70181 984741.68 984741.68 99.767156 99.767156 Loop time of 8.69108 on 1 procs for 1000 steps with 4000 atoms Performance: 9.941 ns/day, 2.414 hours/ns, 115.061 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9636 | 7.9636 | 7.9636 | 0.0 | 91.63 Neigh | 0.24013 | 0.24013 | 0.24013 | 0.0 | 2.76 Comm | 0.029568 | 0.029568 | 0.029568 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38018 | 0.38018 | 0.38018 | 0.0 | 4.37 Other | | 0.07758 | | | 0.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4053 ave 4053 max 4053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 146540 ave 146540 max 146540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146540 Ave neighs/atom = 36.635 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.046930433238, Press = 106.975236275633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.503 | 5.503 | 5.503 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 43.163502 43.163502 -128.81383 -128.81383 332.70181 332.70181 984741.68 984741.68 99.767156 99.767156 11000 54.283953 54.283953 -115.83689 -115.83689 329.1103 329.1103 1122780.2 1122780.2 85.199167 85.199167 Loop time of 7.7361 on 1 procs for 1000 steps with 4000 atoms Performance: 11.168 ns/day, 2.149 hours/ns, 129.264 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2687 | 7.2687 | 7.2687 | 0.0 | 93.96 Neigh | 0.15893 | 0.15893 | 0.15893 | 0.0 | 2.05 Comm | 0.048754 | 0.048754 | 0.048754 | 0.0 | 0.63 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22205 | 0.22205 | 0.22205 | 0.0 | 2.87 Other | | 0.03766 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129916 ave 129916 max 129916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129916 Ave neighs/atom = 32.479 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.01731345098, Press = 104.670606793014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.508 | 5.508 | 5.508 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 54.283953 54.283953 -115.83689 -115.83689 329.1103 329.1103 1122780.2 1122780.2 85.199167 85.199167 12000 67.262654 67.262654 -104.37718 -104.37718 332.04891 332.04891 1287720.9 1287720.9 81.320077 81.320077 Loop time of 6.82016 on 1 procs for 1000 steps with 4000 atoms Performance: 12.668 ns/day, 1.894 hours/ns, 146.624 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0658 | 6.0658 | 6.0658 | 0.0 | 88.94 Neigh | 0.20755 | 0.20755 | 0.20755 | 0.0 | 3.04 Comm | 0.047728 | 0.047728 | 0.047728 | 0.0 | 0.70 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48175 | 0.48175 | 0.48175 | 0.0 | 7.06 Other | | 0.0173 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114014 ave 114014 max 114014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114014 Ave neighs/atom = 28.5035 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.976803816964, Press = 102.487820005199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.508 | 5.508 | 5.508 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 67.262654 67.262654 -104.37718 -104.37718 332.04891 332.04891 1287720.9 1287720.9 81.320077 81.320077 13000 78.650022 78.650022 -91.134261 -91.134261 328.45921 328.45921 1477755.9 1477755.9 82.960795 82.960795 Loop time of 6.46366 on 1 procs for 1000 steps with 4000 atoms Performance: 13.367 ns/day, 1.795 hours/ns, 154.711 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7624 | 5.7624 | 5.7624 | 0.0 | 89.15 Neigh | 0.23843 | 0.23843 | 0.23843 | 0.0 | 3.69 Comm | 0.025691 | 0.025691 | 0.025691 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40037 | 0.40037 | 0.40037 | 0.0 | 6.19 Other | | 0.03677 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100766 ave 100766 max 100766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100766 Ave neighs/atom = 25.1915 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.800428239553, Press = 99.6205382084802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.514 | 5.514 | 5.514 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 78.650022 78.650022 -91.134261 -91.134261 328.45921 328.45921 1477755.9 1477755.9 82.960795 82.960795 14000 89.053976 89.053976 -81.988052 -81.988052 330.8924 330.8924 1704434.5 1704434.5 78.639988 78.639988 Loop time of 6.167 on 1 procs for 1000 steps with 4000 atoms Performance: 14.010 ns/day, 1.713 hours/ns, 162.153 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4256 | 5.4256 | 5.4256 | 0.0 | 87.98 Neigh | 0.17781 | 0.17781 | 0.17781 | 0.0 | 2.88 Comm | 0.044988 | 0.044988 | 0.044988 | 0.0 | 0.73 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.50206 | 0.50206 | 0.50206 | 0.0 | 8.14 Other | | 0.01657 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3267 ave 3267 max 3267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 88768 ave 88768 max 88768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88768 Ave neighs/atom = 22.192 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.785655258361, Press = 96.7635779334363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.52 | 5.52 | 5.52 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 89.053976 89.053976 -81.988052 -81.988052 330.8924 330.8924 1704434.5 1704434.5 78.639988 78.639988 15000 97.500865 97.500865 -73.173426 -73.173426 330.18099 330.18099 1980895 1980895 64.817405 64.817405 Loop time of 5.4481 on 1 procs for 1000 steps with 4000 atoms Performance: 15.859 ns/day, 1.513 hours/ns, 183.550 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6379 | 4.6379 | 4.6379 | 0.0 | 85.13 Neigh | 0.17631 | 0.17631 | 0.17631 | 0.0 | 3.24 Comm | 0.12169 | 0.12169 | 0.12169 | 0.0 | 2.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45567 | 0.45567 | 0.45567 | 0.0 | 8.36 Other | | 0.05651 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3128 ave 3128 max 3128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77320 ave 77320 max 77320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77320 Ave neighs/atom = 19.33 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.890390947125, Press = 94.1108384680261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.527 | 5.527 | 5.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 97.500865 97.500865 -73.173426 -73.173426 330.18099 330.18099 1980895 1980895 64.817405 64.817405 16000 108.9079 108.9079 -64.001722 -64.001722 334.50538 334.50538 2304798.8 2304798.8 60.429215 60.429215 Loop time of 4.81812 on 1 procs for 1000 steps with 4000 atoms Performance: 17.932 ns/day, 1.338 hours/ns, 207.550 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8848 | 3.8848 | 3.8848 | 0.0 | 80.63 Neigh | 0.21443 | 0.21443 | 0.21443 | 0.0 | 4.45 Comm | 0.04342 | 0.04342 | 0.04342 | 0.0 | 0.90 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.51896 | 0.51896 | 0.51896 | 0.0 | 10.77 Other | | 0.1565 | | | 3.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3006 ave 3006 max 3006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67258 ave 67258 max 67258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67258 Ave neighs/atom = 16.8145 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.94048159697, Press = 91.2153311856483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.534 | 5.534 | 5.534 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 108.9079 108.9079 -64.001722 -64.001722 334.50538 334.50538 2304798.8 2304798.8 60.429215 60.429215 17000 116.68249 116.68249 -56.301567 -56.301567 334.6494 334.6494 2690656.8 2690656.8 54.118653 54.118653 Loop time of 4.51603 on 1 procs for 1000 steps with 4000 atoms Performance: 19.132 ns/day, 1.254 hours/ns, 221.433 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8493 | 3.8493 | 3.8493 | 0.0 | 85.24 Neigh | 0.14895 | 0.14895 | 0.14895 | 0.0 | 3.30 Comm | 0.042495 | 0.042495 | 0.042495 | 0.0 | 0.94 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.41911 | 0.41911 | 0.41911 | 0.0 | 9.28 Other | | 0.05612 | | | 1.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2844 ave 2844 max 2844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58020 ave 58020 max 58020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58020 Ave neighs/atom = 14.505 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.93491494618, Press = 88.2743397464412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.542 | 5.542 | 5.542 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 116.68249 116.68249 -56.301567 -56.301567 334.6494 334.6494 2690656.8 2690656.8 54.118653 54.118653 18000 122.0597 122.0597 -49.142101 -49.142101 331.20149 331.20149 3145206.9 3145206.9 46.100689 46.100689 Loop time of 3.78802 on 1 procs for 1000 steps with 4000 atoms Performance: 22.809 ns/day, 1.052 hours/ns, 263.990 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0672 | 3.0672 | 3.0672 | 0.0 | 80.97 Neigh | 0.17733 | 0.17733 | 0.17733 | 0.0 | 4.68 Comm | 0.061245 | 0.061245 | 0.061245 | 0.0 | 1.62 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46662 | 0.46662 | 0.46662 | 0.0 | 12.32 Other | | 0.01558 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2661 ave 2661 max 2661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50032 ave 50032 max 50032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50032 Ave neighs/atom = 12.508 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.003290410969, Press = 85.270329734514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.551 | 5.551 | 5.551 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 122.0597 122.0597 -49.142101 -49.142101 331.20149 331.20149 3145206.9 3145206.9 46.100689 46.100689 19000 128.38824 128.38824 -42.518899 -42.518899 330.63145 330.63145 3682159.9 3682159.9 37.838967 37.838967 Loop time of 4.09163 on 1 procs for 1000 steps with 4000 atoms Performance: 21.116 ns/day, 1.137 hours/ns, 244.402 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.452 | 3.452 | 3.452 | 0.0 | 84.37 Neigh | 0.14001 | 0.14001 | 0.14001 | 0.0 | 3.42 Comm | 0.13046 | 0.13046 | 0.13046 | 0.0 | 3.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3337 | 0.3337 | 0.3337 | 0.0 | 8.16 Other | | 0.03543 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2496 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42826 ave 42826 max 42826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42826 Ave neighs/atom = 10.7065 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.036232624258, Press = 82.2660848021899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.57 | 5.57 | 5.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 128.38824 128.38824 -42.518899 -42.518899 330.63145 330.63145 3682159.9 3682159.9 37.838967 37.838967 20000 135.40943 135.40943 -35.647977 -35.647977 330.92216 330.92216 4314430.2 4314430.2 35.639554 35.639554 Loop time of 3.09067 on 1 procs for 1000 steps with 4000 atoms Performance: 27.955 ns/day, 0.859 hours/ns, 323.554 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4145 | 2.4145 | 2.4145 | 0.0 | 78.12 Neigh | 0.09403 | 0.09403 | 0.09403 | 0.0 | 3.04 Comm | 0.039184 | 0.039184 | 0.039184 | 0.0 | 1.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.5274 | 0.5274 | 0.5274 | 0.0 | 17.06 Other | | 0.01553 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2340 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36912 ave 36912 max 36912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36912 Ave neighs/atom = 9.228 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.073317312248, Press = 79.2957794339154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.581 | 5.581 | 5.581 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 135.40943 135.40943 -35.647977 -35.647977 330.92216 330.92216 4314430.2 4314430.2 35.639554 35.639554 21000 134.41474 134.41474 -31.715166 -31.715166 321.38958 321.38958 5063037.7 5063037.7 29.750017 29.750017 Loop time of 3.05384 on 1 procs for 1000 steps with 4000 atoms Performance: 28.292 ns/day, 0.848 hours/ns, 327.457 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4478 | 2.4478 | 2.4478 | 0.0 | 80.15 Neigh | 0.15604 | 0.15604 | 0.15604 | 0.0 | 5.11 Comm | 0.078468 | 0.078468 | 0.078468 | 0.0 | 2.57 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3564 | 0.3564 | 0.3564 | 0.0 | 11.67 Other | | 0.01514 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31326 ave 31326 max 31326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31326 Ave neighs/atom = 7.8315 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.924056264994, Press = 76.4012230567379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.592 | 5.592 | 5.592 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 134.41474 134.41474 -31.715166 -31.715166 321.38958 321.38958 5063037.7 5063037.7 29.750017 29.750017 22000 143.40686 143.40686 -27.567956 -27.567956 330.76237 330.76237 5952842.5 5952842.5 26.232109 26.232109 Loop time of 2.64808 on 1 procs for 1000 steps with 4000 atoms Performance: 32.627 ns/day, 0.736 hours/ns, 377.631 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0966 | 2.0966 | 2.0966 | 0.0 | 79.17 Neigh | 0.10293 | 0.10293 | 0.10293 | 0.0 | 3.89 Comm | 0.017539 | 0.017539 | 0.017539 | 0.0 | 0.66 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.41609 | 0.41609 | 0.41609 | 0.0 | 15.71 Other | | 0.0149 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2078 ave 2078 max 2078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26828 ave 26828 max 26828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26828 Ave neighs/atom = 6.707 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.845082003158, Press = 73.6168036297535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.617 | 5.617 | 5.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 143.40686 143.40686 -27.567956 -27.567956 330.76237 330.76237 5952842.5 5952842.5 26.232109 26.232109 23000 148.43624 148.43624 -23.359706 -23.359706 332.3509 332.3509 7006383.2 7006383.2 23.413947 23.413947 Loop time of 2.89421 on 1 procs for 1000 steps with 4000 atoms Performance: 29.853 ns/day, 0.804 hours/ns, 345.517 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3386 | 2.3386 | 2.3386 | 0.0 | 80.80 Neigh | 0.14861 | 0.14861 | 0.14861 | 0.0 | 5.13 Comm | 0.036767 | 0.036767 | 0.036767 | 0.0 | 1.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.35578 | 0.35578 | 0.35578 | 0.0 | 12.29 Other | | 0.01445 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1968 ave 1968 max 1968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23044 ave 23044 max 23044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23044 Ave neighs/atom = 5.761 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.868432165195, Press = 70.9279415066242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.631 | 5.631 | 5.631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 148.43624 148.43624 -23.359706 -23.359706 332.3509 332.3509 7006383.2 7006383.2 23.413947 23.413947 24000 152.65562 152.65562 -20.491317 -20.491317 334.96448 334.96448 8254189.4 8254189.4 20.10113 20.10113 Loop time of 2.27648 on 1 procs for 1000 steps with 4000 atoms Performance: 37.953 ns/day, 0.632 hours/ns, 439.274 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.772 | 1.772 | 1.772 | 0.0 | 77.84 Neigh | 0.063262 | 0.063262 | 0.063262 | 0.0 | 2.78 Comm | 0.01578 | 0.01578 | 0.01578 | 0.0 | 0.69 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3714 | 0.3714 | 0.3714 | 0.0 | 16.31 Other | | 0.05398 | | | 2.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1857 ave 1857 max 1857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 4.8715 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.927418312288, Press = 68.3455368946342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.661 | 5.661 | 5.661 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 152.65562 152.65562 -20.491317 -20.491317 334.96448 334.96448 8254189.4 8254189.4 20.10113 20.10113 25000 156.29348 156.29348 -17.872947 -17.872947 336.93676 336.93676 9731287.1 9731287.1 17.235266 17.235266 Loop time of 2.139 on 1 procs for 1000 steps with 4000 atoms Performance: 40.393 ns/day, 0.594 hours/ns, 467.508 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5056 | 1.5056 | 1.5056 | 0.0 | 70.39 Neigh | 0.14182 | 0.14182 | 0.14182 | 0.0 | 6.63 Comm | 0.015345 | 0.015345 | 0.015345 | 0.0 | 0.72 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44237 | 0.44237 | 0.44237 | 0.0 | 20.68 Other | | 0.03385 | | | 1.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16490 ave 16490 max 16490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16490 Ave neighs/atom = 4.1225 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.93596130621, Press = 65.8709349147722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 156.29348 156.29348 -17.872947 -17.872947 336.93676 336.93676 9731287.1 9731287.1 17.235266 17.235266 26000 159.81163 159.81163 -15.033479 -15.033479 338.24971 338.24971 11463542 11463542 14.892426 14.892426 Loop time of 1.9849 on 1 procs for 1000 steps with 4000 atoms Performance: 43.529 ns/day, 0.551 hours/ns, 503.804 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5555 | 1.5555 | 1.5555 | 0.0 | 78.37 Neigh | 0.10281 | 0.10281 | 0.10281 | 0.0 | 5.18 Comm | 0.015633 | 0.015633 | 0.015633 | 0.0 | 0.79 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27633 | 0.27633 | 0.27633 | 0.0 | 13.92 Other | | 0.03458 | | | 1.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1614 ave 1614 max 1614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13994 Ave neighs/atom = 3.4985 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.93901319794, Press = 63.4994327128029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.73 | 5.73 | 5.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 159.81163 159.81163 -15.033479 -15.033479 338.24971 338.24971 11463542 11463542 14.892426 14.892426 27000 157.0324 157.0324 -12.829806 -12.829806 328.60996 328.60996 13524554 13524554 12.413776 12.413776 Loop time of 1.83247 on 1 procs for 1000 steps with 4000 atoms Performance: 47.149 ns/day, 0.509 hours/ns, 545.711 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3683 | 1.3683 | 1.3683 | 0.0 | 74.67 Neigh | 0.082254 | 0.082254 | 0.082254 | 0.0 | 4.49 Comm | 0.014314 | 0.014314 | 0.014314 | 0.0 | 0.78 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.35361 | 0.35361 | 0.35361 | 0.0 | 19.30 Other | | 0.01394 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1523 ave 1523 max 1523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11928 ave 11928 max 11928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11928 Ave neighs/atom = 2.982 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.943788585377, Press = 61.2467266057499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.771 | 5.771 | 5.771 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 157.0324 157.0324 -12.829806 -12.829806 328.60996 328.60996 13524554 13524554 12.413776 12.413776 28000 160.21854 160.21854 -10.89369 -10.89369 331.02821 331.02821 15961003 15961003 10.8456 10.8456 Loop time of 1.75742 on 1 procs for 1000 steps with 4000 atoms Performance: 49.163 ns/day, 0.488 hours/ns, 569.016 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2867 | 1.2867 | 1.2867 | 0.0 | 73.21 Neigh | 0.060266 | 0.060266 | 0.060266 | 0.0 | 3.43 Comm | 0.033591 | 0.033591 | 0.033591 | 0.0 | 1.91 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3634 | 0.3634 | 0.3634 | 0.0 | 20.68 Other | | 0.01348 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1456 ave 1456 max 1456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10242 ave 10242 max 10242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10242 Ave neighs/atom = 2.5605 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.910479954585, Press = 59.1054353059715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.815 | 5.815 | 5.815 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 160.21854 160.21854 -10.89369 -10.89369 331.02821 331.02821 15961003 15961003 10.8456 10.8456 29000 163.10951 163.10951 -9.555588 -9.555588 334.03234 334.03234 18820556 18820556 9.274688 9.274688 Loop time of 1.65709 on 1 procs for 1000 steps with 4000 atoms Performance: 52.140 ns/day, 0.460 hours/ns, 603.467 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1464 | 1.1464 | 1.1464 | 0.0 | 69.18 Neigh | 0.10056 | 0.10056 | 0.10056 | 0.0 | 6.07 Comm | 0.034665 | 0.034665 | 0.034665 | 0.0 | 2.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36209 | 0.36209 | 0.36209 | 0.0 | 21.85 Other | | 0.01337 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1381 ave 1381 max 1381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8654 ave 8654 max 8654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8654 Ave neighs/atom = 2.1635 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.889868501028, Press = 57.0672629954326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 163.10951 163.10951 -9.555588 -9.555588 334.03234 334.03234 18820556 18820556 9.274688 9.274688 30000 164.65092 164.65092 -8.3651882 -8.3651882 334.7114 334.7114 22215897 22215897 7.8796872 7.8796872 Loop time of 1.5489 on 1 procs for 1000 steps with 4000 atoms Performance: 55.781 ns/day, 0.430 hours/ns, 645.619 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1365 | 1.1365 | 1.1365 | 0.0 | 73.37 Neigh | 0.060734 | 0.060734 | 0.060734 | 0.0 | 3.92 Comm | 0.033005 | 0.033005 | 0.033005 | 0.0 | 2.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30516 | 0.30516 | 0.30516 | 0.0 | 19.70 Other | | 0.01348 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1299 ave 1299 max 1299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7444 Ave neighs/atom = 1.861 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.879491230206, Press = 55.1364703382893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.916 | 5.916 | 5.916 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 164.65092 164.65092 -8.3651882 -8.3651882 334.7114 334.7114 22215897 22215897 7.8796872 7.8796872 31000 166.26957 166.26957 -6.8982114 -6.8982114 335.00482 335.00482 26205926 26205926 6.9046126 6.9046126 Loop time of 1.42965 on 1 procs for 1000 steps with 4000 atoms Performance: 60.434 ns/day, 0.397 hours/ns, 699.472 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8705 | 0.8705 | 0.8705 | 0.0 | 60.89 Neigh | 0.14093 | 0.14093 | 0.14093 | 0.0 | 9.86 Comm | 0.032215 | 0.032215 | 0.032215 | 0.0 | 2.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37313 | 0.37313 | 0.37313 | 0.0 | 26.10 Other | | 0.01285 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1235 ave 1235 max 1235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6482 ave 6482 max 6482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6482 Ave neighs/atom = 1.6205 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.877730320543, Press = 53.3037126211203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.004 | 6.004 | 6.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 166.26957 166.26957 -6.8982114 -6.8982114 335.00482 335.00482 26205926 26205926 6.9046126 6.9046126 32000 167.89301 167.89301 -5.9334298 -5.9334298 336.27904 336.27904 30929635 30929635 5.7990829 5.7990829 Loop time of 1.51091 on 1 procs for 1000 steps with 4000 atoms Performance: 57.184 ns/day, 0.420 hours/ns, 661.854 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.026 | 1.026 | 1.026 | 0.0 | 67.90 Neigh | 0.15426 | 0.15426 | 0.15426 | 0.0 | 10.21 Comm | 0.012184 | 0.012184 | 0.012184 | 0.0 | 0.81 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.30521 | 0.30521 | 0.30521 | 0.0 | 20.20 Other | | 0.01325 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1141 ave 1141 max 1141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5514 ave 5514 max 5514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5514 Ave neighs/atom = 1.3785 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.912602260127, Press = 51.5680102679179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.102 | 6.102 | 6.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 167.89301 167.89301 -5.9334298 -5.9334298 336.27904 336.27904 30929635 30929635 5.7990829 5.7990829 33000 162.53582 162.53582 -5.142909 -5.142909 324.38587 324.38587 36466267 36466267 4.7774515 4.7774515 Loop time of 1.59764 on 1 procs for 1000 steps with 4000 atoms Performance: 54.080 ns/day, 0.444 hours/ns, 625.924 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96948 | 0.96948 | 0.96948 | 0.0 | 60.68 Neigh | 0.14293 | 0.14293 | 0.14293 | 0.0 | 8.95 Comm | 0.051291 | 0.051291 | 0.051291 | 0.0 | 3.21 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.40136 | 0.40136 | 0.40136 | 0.0 | 25.12 Other | | 0.03256 | | | 2.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1057 ave 1057 max 1057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4770 ave 4770 max 4770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4770 Ave neighs/atom = 1.1925 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.888909194568, Press = 49.9208682300119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.174 | 6.174 | 6.174 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 162.53582 162.53582 -5.142909 -5.142909 324.38587 324.38587 36466267 36466267 4.7774515 4.7774515 34000 168.6384 168.6384 -4.4530066 -4.4530066 334.85707 334.85707 43014739 43014739 4.2357044 4.2357044 Loop time of 1.4466 on 1 procs for 1000 steps with 4000 atoms Performance: 59.726 ns/day, 0.402 hours/ns, 691.276 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91423 | 0.91423 | 0.91423 | 0.0 | 63.20 Neigh | 0.092833 | 0.092833 | 0.092833 | 0.0 | 6.42 Comm | 0.051331 | 0.051331 | 0.051331 | 0.0 | 3.55 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.37504 | 0.37504 | 0.37504 | 0.0 | 25.93 Other | | 0.0131 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 998 ave 998 max 998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3992 ave 3992 max 3992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3992 Ave neighs/atom = 0.998 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.887994863223, Press = 48.3614532770283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.291 | 6.291 | 6.291 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 168.6384 168.6384 -4.4530066 -4.4530066 334.85707 334.85707 43014739 43014739 4.2357044 4.2357044 35000 169.08609 169.08609 -4.0249163 -4.0249163 334.89497 334.89497 50705807 50705807 3.5364631 3.5364631 Loop time of 1.45125 on 1 procs for 1000 steps with 4000 atoms Performance: 59.535 ns/day, 0.403 hours/ns, 689.060 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85538 | 0.85538 | 0.85538 | 0.0 | 58.94 Neigh | 0.12834 | 0.12834 | 0.12834 | 0.0 | 8.84 Comm | 0.010768 | 0.010768 | 0.010768 | 0.0 | 0.74 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44408 | 0.44408 | 0.44408 | 0.0 | 30.60 Other | | 0.01266 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 959 ave 959 max 959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3444 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3444 Ave neighs/atom = 0.861 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.884349690844, Press = 46.8825137055978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.421 | 6.421 | 6.421 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 169.08609 169.08609 -4.0249163 -4.0249163 334.89497 334.89497 50705807 50705807 3.5364631 3.5364631 36000 170.80146 170.80146 -3.4645327 -3.4645327 337.12939 337.12939 59787926 59787926 3.0746169 3.0746169 Loop time of 1.26681 on 1 procs for 1000 steps with 4000 atoms Performance: 68.203 ns/day, 0.352 hours/ns, 789.381 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7351 | 0.7351 | 0.7351 | 0.0 | 58.03 Neigh | 0.15409 | 0.15409 | 0.15409 | 0.0 | 12.16 Comm | 0.030464 | 0.030464 | 0.030464 | 0.0 | 2.40 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33461 | 0.33461 | 0.33461 | 0.0 | 26.41 Other | | 0.01253 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 888 ave 888 max 888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2868 ave 2868 max 2868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2868 Ave neighs/atom = 0.717 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.896969376783, Press = 45.480820802124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.615 | 6.615 | 6.615 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 170.80146 170.80146 -3.4645327 -3.4645327 337.12939 337.12939 59787926 59787926 3.0746169 3.0746169 37000 169.52656 169.52656 -2.7574441 -2.7574441 333.29508 333.29508 70478732 70478732 2.5764786 2.5764786 Loop time of 1.24676 on 1 procs for 1000 steps with 4000 atoms Performance: 69.299 ns/day, 0.346 hours/ns, 802.077 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63354 | 0.63354 | 0.63354 | 0.0 | 50.82 Neigh | 0.11218 | 0.11218 | 0.11218 | 0.0 | 9.00 Comm | 0.0097058 | 0.0097058 | 0.0097058 | 0.0 | 0.78 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41952 | 0.41952 | 0.41952 | 0.0 | 33.65 Other | | 0.07178 | | | 5.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 833 ave 833 max 833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2464 ave 2464 max 2464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2464 Ave neighs/atom = 0.616 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.892263124125, Press = 44.151067600336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.776 | 6.776 | 6.776 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 169.52656 169.52656 -2.7574441 -2.7574441 333.29508 333.29508 70478732 70478732 2.5764786 2.5764786 38000 168.78245 168.78245 -2.4314399 -2.4314399 331.22487 331.22487 82934772 82934772 2.1731582 2.1731582 Loop time of 1.21631 on 1 procs for 1000 steps with 4000 atoms Performance: 71.035 ns/day, 0.338 hours/ns, 822.159 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6513 | 0.6513 | 0.6513 | 0.0 | 53.55 Neigh | 0.14027 | 0.14027 | 0.14027 | 0.0 | 11.53 Comm | 0.009742 | 0.009742 | 0.009742 | 0.0 | 0.80 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40294 | 0.40294 | 0.40294 | 0.0 | 33.13 Other | | 0.01201 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 789 ave 789 max 789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2062 ave 2062 max 2062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2062 Ave neighs/atom = 0.5155 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.842724373444, Press = 42.8881693356311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.013 | 7.013 | 7.013 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 168.78245 168.78245 -2.4314399 -2.4314399 331.22487 331.22487 82934772 82934772 2.1731582 2.1731582 39000 170.11953 170.11953 -2.0133756 -2.0133756 333.00277 333.00277 97657960 97657960 1.8747875 1.8747875 Loop time of 1.36446 on 1 procs for 1000 steps with 4000 atoms Performance: 63.322 ns/day, 0.379 hours/ns, 732.893 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72182 | 0.72182 | 0.72182 | 0.0 | 52.90 Neigh | 0.16604 | 0.16604 | 0.16604 | 0.0 | 12.17 Comm | 0.069997 | 0.069997 | 0.069997 | 0.0 | 5.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39405 | 0.39405 | 0.39405 | 0.0 | 28.88 Other | | 0.01252 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 748 ave 748 max 748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1726 ave 1726 max 1726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1726 Ave neighs/atom = 0.4315 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.838788957914, Press = 41.6896415780362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.209 | 7.209 | 7.209 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 170.11953 170.11953 -2.0133756 -2.0133756 333.00277 333.00277 97657960 97657960 1.8747875 1.8747875 40000 171.39287 171.39287 -1.6413449 -1.6413449 334.74642 334.74642 1.1499246e+08 1.1499246e+08 1.5902085 1.5902085 Loop time of 1.28596 on 1 procs for 1000 steps with 4000 atoms Performance: 67.187 ns/day, 0.357 hours/ns, 777.629 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64683 | 0.64683 | 0.64683 | 0.0 | 50.30 Neigh | 0.1873 | 0.1873 | 0.1873 | 0.0 | 14.56 Comm | 0.029248 | 0.029248 | 0.029248 | 0.0 | 2.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33087 | 0.33087 | 0.33087 | 0.0 | 25.73 Other | | 0.09168 | | | 7.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1496 ave 1496 max 1496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1496 Ave neighs/atom = 0.374 Neighbor list builds = 45 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.84485466173, Press = 40.5509509463869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.571 | 7.571 | 7.571 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 171.39287 171.39287 -1.6413449 -1.6413449 334.74642 334.74642 1.1499246e+08 1.1499246e+08 1.5902085 1.5902085 41000 172.34182 172.34182 -1.4051008 -1.4051008 336.12521 336.12521 1.3533616e+08 1.3533616e+08 1.3549581 1.3549581 Loop time of 1.28615 on 1 procs for 1000 steps with 4000 atoms Performance: 67.177 ns/day, 0.357 hours/ns, 777.512 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53301 | 0.53301 | 0.53301 | 0.0 | 41.44 Neigh | 0.29237 | 0.29237 | 0.29237 | 0.0 | 22.73 Comm | 0.0091286 | 0.0091286 | 0.0091286 | 0.0 | 0.71 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.42043 | 0.42043 | 0.42043 | 0.0 | 32.69 Other | | 0.03118 | | | 2.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 674 ave 674 max 674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1252 ave 1252 max 1252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1252 Ave neighs/atom = 0.313 Neighbor list builds = 47 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.85755404313, Press = 39.4681567319146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 172.34182 172.34182 -1.4051008 -1.4051008 336.12521 336.12521 1.3533616e+08 1.3533616e+08 1.3549581 1.3549581 42000 170.9946 170.9946 -1.3674768 -1.3674768 333.44613 333.44613 1.5930552e+08 1.5930552e+08 1.1479751 1.1479751 Loop time of 1.17917 on 1 procs for 1000 steps with 4000 atoms Performance: 73.272 ns/day, 0.328 hours/ns, 848.056 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50141 | 0.50141 | 0.50141 | 0.0 | 42.52 Neigh | 0.28412 | 0.28412 | 0.28412 | 0.0 | 24.09 Comm | 0.0092015 | 0.0092015 | 0.0092015 | 0.0 | 0.78 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.37326 | 0.37326 | 0.37326 | 0.0 | 31.65 Other | | 0.01114 | | | 0.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 646 ave 646 max 646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1088 ave 1088 max 1088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1088 Ave neighs/atom = 0.272 Neighbor list builds = 50 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.887900473413, Press = 38.4379984355248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.248 | 8.248 | 8.248 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 170.9946 170.9946 -1.3674768 -1.3674768 333.44613 333.44613 1.5930552e+08 1.5930552e+08 1.1479751 1.1479751 43000 167.98178 167.98178 -1.2582137 -1.2582137 327.40624 327.40624 1.8731622e+08 1.8731622e+08 0.95534467 0.95534467 Loop time of 1.131 on 1 procs for 1000 steps with 4000 atoms Performance: 76.393 ns/day, 0.314 hours/ns, 884.173 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41907 | 0.41907 | 0.41907 | 0.0 | 37.05 Neigh | 0.21048 | 0.21048 | 0.21048 | 0.0 | 18.61 Comm | 0.029084 | 0.029084 | 0.029084 | 0.0 | 2.57 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44138 | 0.44138 | 0.44138 | 0.0 | 39.03 Other | | 0.03095 | | | 2.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 610 ave 610 max 610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 952 ave 952 max 952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 952 Ave neighs/atom = 0.238 Neighbor list builds = 52 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.876432210626, Press = 37.456841439642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.738 | 8.738 | 8.738 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 167.98178 167.98178 -1.2582137 -1.2582137 327.40624 327.40624 1.8731622e+08 1.8731622e+08 0.95534467 0.95534467 44000 170.95644 170.95644 -1.1382169 -1.1382169 332.92878 332.92878 2.2019027e+08 2.2019027e+08 0.82766654 0.82766654 Loop time of 1.22539 on 1 procs for 1000 steps with 4000 atoms Performance: 70.508 ns/day, 0.340 hours/ns, 816.069 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50381 | 0.50381 | 0.50381 | 0.0 | 41.11 Neigh | 0.24524 | 0.24524 | 0.24524 | 0.0 | 20.01 Comm | 0.009263 | 0.009263 | 0.009263 | 0.0 | 0.76 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43575 | 0.43575 | 0.43575 | 0.0 | 35.56 Other | | 0.03128 | | | 2.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 561 ave 561 max 561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 834 Ave neighs/atom = 0.2085 Neighbor list builds = 55 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.865673117163, Press = 36.5218938393556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.282 | 9.282 | 9.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 170.95644 170.95644 -1.1382169 -1.1382169 332.92878 332.92878 2.2019027e+08 2.2019027e+08 0.82766654 0.82766654 45000 172.25459 172.25459 -0.93625374 -0.93625374 335.04942 335.04942 2.5884293e+08 2.5884293e+08 0.70965446 0.70965446 Loop time of 1.49848 on 1 procs for 1000 steps with 4000 atoms Performance: 57.658 ns/day, 0.416 hours/ns, 667.343 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71249 | 0.71249 | 0.71249 | 0.0 | 47.55 Neigh | 0.29436 | 0.29436 | 0.29436 | 0.0 | 19.64 Comm | 0.0087688 | 0.0087688 | 0.0087688 | 0.0 | 0.59 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.47222 | 0.47222 | 0.47222 | 0.0 | 31.51 Other | | 0.01061 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 728 ave 728 max 728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728 Ave neighs/atom = 0.182 Neighbor list builds = 57 Dangerous builds = 0 if "${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 258842929.45445 A^3 has become larger than 234283138.936338 A^3. Aborting calculation. Total wall time: 0:04:05