# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.653579071164131*${_u_distance} variable latticeconst_converted equal 5.653579071164131*1 lattice fcc ${latticeconst_converted} lattice fcc 5.65357907116413 Lattice spacing in x,y,z = 5.65358 5.65358 5.65358 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (56.5358 56.5358 56.5358) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0305431 secs variable mass_converted equal 83.798*${_u_mass} variable mass_converted equal 83.798*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Kr__MO_995724792024_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Kr mass 1 ${mass_converted} mass 1 83.798 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 180705.100868827 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(1*1*${_u_distance}) variable V0_metal equal 180705.100868827/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 180705.100868827*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 180705.100868827 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 11.91 ghost atom cutoff = 11.91 binsize = 5.955, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.91 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 -290.79254 -290.79254 -431.98687 -431.98687 273.15 273.15 180705.1 180705.1 834.57604 834.57604 1000 -140.79958 -140.79958 -273.11454 -273.11454 255.97226 255.97226 239566.78 239566.78 1059.9873 1059.9873 Loop time of 30.6902 on 1 procs for 1000 steps with 4000 atoms Performance: 2.815 ns/day, 8.525 hours/ns, 32.584 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.081 | 29.081 | 29.081 | 0.0 | 94.76 Neigh | 0.62245 | 0.62245 | 0.62245 | 0.0 | 2.03 Comm | 0.33008 | 0.33008 | 0.33008 | 0.0 | 1.08 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.55661 | 0.55661 | 0.55661 | 0.0 | 1.81 Other | | 0.09968 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6443 ave 6443 max 6443 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: 481774 ave 481774 max 481774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481774 Ave neighs/atom = 120.444 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.864 | 5.864 | 5.864 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -140.79958 -140.79958 -273.11454 -273.11454 255.97226 255.97226 239566.78 239566.78 1059.9873 1059.9873 2000 -65.63729 -65.63729 -206.89093 -206.89093 273.26475 273.26475 307147.99 307147.99 508.34434 508.34434 Loop time of 24.796 on 1 procs for 1000 steps with 4000 atoms Performance: 3.484 ns/day, 6.888 hours/ns, 40.329 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.691 | 23.691 | 23.691 | 0.0 | 95.54 Neigh | 0.52623 | 0.52623 | 0.52623 | 0.0 | 2.12 Comm | 0.10358 | 0.10358 | 0.10358 | 0.0 | 0.42 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.41628 | 0.41628 | 0.41628 | 0.0 | 1.68 Other | | 0.05884 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5954 ave 5954 max 5954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365460 ave 365460 max 365460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365460 Ave neighs/atom = 91.365 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.868 | 5.868 | 5.868 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -65.63729 -65.63729 -206.89093 -206.89093 273.26475 273.26475 307147.99 307147.99 508.34434 508.34434 3000 -29.811935 -29.811935 -172.00674 -172.00674 275.08549 275.08549 367282.06 367282.06 302.42984 302.42984 Loop time of 20.0595 on 1 procs for 1000 steps with 4000 atoms Performance: 4.307 ns/day, 5.572 hours/ns, 49.852 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.999 | 18.999 | 18.999 | 0.0 | 94.72 Neigh | 0.44691 | 0.44691 | 0.44691 | 0.0 | 2.23 Comm | 0.080015 | 0.080015 | 0.080015 | 0.0 | 0.40 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.49473 | 0.49473 | 0.49473 | 0.0 | 2.47 Other | | 0.03832 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5586 ave 5586 max 5586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307542 ave 307542 max 307542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307542 Ave neighs/atom = 76.8855 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.871 | 5.871 | 5.871 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -29.811935 -29.811935 -172.00674 -172.00674 275.08549 275.08549 367282.06 367282.06 302.42984 302.42984 4000 -5.8786783 -5.8786783 -147.94878 -147.94878 274.84425 274.84425 425876.45 425876.45 234.89598 234.89598 Loop time of 17.401 on 1 procs for 1000 steps with 4000 atoms Performance: 4.965 ns/day, 4.834 hours/ns, 57.468 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.399 | 16.399 | 16.399 | 0.0 | 94.24 Neigh | 0.35761 | 0.35761 | 0.35761 | 0.0 | 2.06 Comm | 0.078488 | 0.078488 | 0.078488 | 0.0 | 0.45 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.50734 | 0.50734 | 0.50734 | 0.0 | 2.92 Other | | 0.05853 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5227 ave 5227 max 5227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265256 ave 265256 max 265256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265256 Ave neighs/atom = 66.314 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.871 | 5.871 | 5.871 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -5.8786783 -5.8786783 -147.94878 -147.94878 274.84425 274.84425 425876.45 425876.45 234.89598 234.89598 5000 13.916388 13.916388 -128.62339 -128.62339 275.75286 275.75286 492727.36 492727.36 204.07856 204.07856 Loop time of 15.2216 on 1 procs for 1000 steps with 4000 atoms Performance: 5.676 ns/day, 4.228 hours/ns, 65.696 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.249 | 14.249 | 14.249 | 0.0 | 93.61 Neigh | 0.32434 | 0.32434 | 0.32434 | 0.0 | 2.13 Comm | 0.11566 | 0.11566 | 0.11566 | 0.0 | 0.76 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45513 | 0.45513 | 0.45513 | 0.0 | 2.99 Other | | 0.07791 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4914 ave 4914 max 4914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230490 ave 230490 max 230490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230490 Ave neighs/atom = 57.6225 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.4524189869, Press = 204.997282757353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.875 | 5.875 | 5.875 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 13.916388 13.916388 -128.62339 -128.62339 275.75286 275.75286 492727.36 492727.36 204.07856 204.07856 6000 27.435314 27.435314 -113.838 -113.838 273.3028 273.3028 565708.64 565708.64 152.51631 152.51631 Loop time of 13.3153 on 1 procs for 1000 steps with 4000 atoms Performance: 6.489 ns/day, 3.699 hours/ns, 75.102 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.512 | 12.512 | 12.512 | 0.0 | 93.97 Neigh | 0.31578 | 0.31578 | 0.31578 | 0.0 | 2.37 Comm | 0.13322 | 0.13322 | 0.13322 | 0.0 | 1.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33705 | 0.33705 | 0.33705 | 0.0 | 2.53 Other | | 0.01749 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4636 ave 4636 max 4636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 201696 ave 201696 max 201696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201696 Ave neighs/atom = 50.424 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.604790584234, Press = 177.434736494721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.875 | 5.875 | 5.875 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 27.435314 27.435314 -113.838 -113.838 273.3028 273.3028 565708.64 565708.64 152.51631 152.51631 7000 39.071714 39.071714 -99.387423 -99.387423 267.85859 267.85859 651710.12 651710.12 138.69941 138.69941 Loop time of 12.1922 on 1 procs for 1000 steps with 4000 atoms Performance: 7.087 ns/day, 3.387 hours/ns, 82.020 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.352 | 11.352 | 11.352 | 0.0 | 93.11 Neigh | 0.29201 | 0.29201 | 0.29201 | 0.0 | 2.40 Comm | 0.13211 | 0.13211 | 0.13211 | 0.0 | 1.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37891 | 0.37891 | 0.37891 | 0.0 | 3.11 Other | | 0.03758 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4423 ave 4423 max 4423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175506 ave 175506 max 175506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175506 Ave neighs/atom = 43.8765 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.16894725475, Press = 168.23848669676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.879 | 5.879 | 5.879 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 39.071714 39.071714 -99.387423 -99.387423 267.85859 267.85859 651710.12 651710.12 138.69941 138.69941 8000 52.820045 52.820045 -87.896352 -87.896352 272.22541 272.22541 746814.44 746814.44 135.65455 135.65455 Loop time of 10.857 on 1 procs for 1000 steps with 4000 atoms Performance: 7.958 ns/day, 3.016 hours/ns, 92.107 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.035 | 10.035 | 10.035 | 0.0 | 92.43 Neigh | 0.31475 | 0.31475 | 0.31475 | 0.0 | 2.90 Comm | 0.050334 | 0.050334 | 0.050334 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4 | 0.4 | 0.4 | 0.0 | 3.68 Other | | 0.05721 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4184 ave 4184 max 4184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 153624 ave 153624 max 153624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153624 Ave neighs/atom = 38.406 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.074508088345, Press = 156.48117628288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.884 | 5.884 | 5.884 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 52.820045 52.820045 -87.896352 -87.896352 272.22541 272.22541 746814.44 746814.44 135.65455 135.65455 9000 63.890192 63.890192 -78.561954 -78.561954 275.58334 275.58334 863323.84 863323.84 117.05324 117.05324 Loop time of 9.72221 on 1 procs for 1000 steps with 4000 atoms Performance: 8.887 ns/day, 2.701 hours/ns, 102.857 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8065 | 8.8065 | 8.8065 | 0.0 | 90.58 Neigh | 0.2924 | 0.2924 | 0.2924 | 0.0 | 3.01 Comm | 0.12937 | 0.12937 | 0.12937 | 0.0 | 1.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45688 | 0.45688 | 0.45688 | 0.0 | 4.70 Other | | 0.03703 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3947 ave 3947 max 3947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134808 ave 134808 max 134808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134808 Ave neighs/atom = 33.702 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.160759630215, Press = 149.217899659873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.884 | 5.884 | 5.884 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 63.890192 63.890192 -78.561954 -78.561954 275.58334 275.58334 863323.84 863323.84 117.05324 117.05324 10000 73.211827 73.211827 -68.715651 -68.715651 274.56833 274.56833 1001442.9 1001442.9 111.607 111.607 Loop time of 8.87756 on 1 procs for 1000 steps with 4000 atoms Performance: 9.732 ns/day, 2.466 hours/ns, 112.644 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.864 | 7.864 | 7.864 | 0.0 | 88.58 Neigh | 0.2895 | 0.2895 | 0.2895 | 0.0 | 3.26 Comm | 0.048065 | 0.048065 | 0.048065 | 0.0 | 0.54 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.5589 | 0.5589 | 0.5589 | 0.0 | 6.30 Other | | 0.1171 | | | 1.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3684 ave 3684 max 3684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116470 ave 116470 max 116470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116470 Ave neighs/atom = 29.1175 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.149095443892, Press = 142.567991759343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.889 | 5.889 | 5.889 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 73.211827 73.211827 -68.715651 -68.715651 274.56833 274.56833 1001442.9 1001442.9 111.607 111.607 11000 81.433691 81.433691 -60.527599 -60.527599 274.63374 274.63374 1164002.3 1164002.3 92.406993 92.406993 Loop time of 7.79797 on 1 procs for 1000 steps with 4000 atoms Performance: 11.080 ns/day, 2.166 hours/ns, 128.238 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8923 | 6.8923 | 6.8923 | 0.0 | 88.39 Neigh | 0.28446 | 0.28446 | 0.28446 | 0.0 | 3.65 Comm | 0.066307 | 0.066307 | 0.066307 | 0.0 | 0.85 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45832 | 0.45832 | 0.45832 | 0.0 | 5.88 Other | | 0.09658 | | | 1.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3464 ave 3464 max 3464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101122 ave 101122 max 101122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101122 Ave neighs/atom = 25.2805 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.221764102389, Press = 135.965840837282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.895 | 5.895 | 5.895 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 81.433691 81.433691 -60.527599 -60.527599 274.63374 274.63374 1164002.3 1164002.3 92.406993 92.406993 12000 89.325584 89.325584 -51.295543 -51.295543 272.04111 272.04111 1360171.3 1360171.3 84.768523 84.768523 Loop time of 6.96855 on 1 procs for 1000 steps with 4000 atoms Performance: 12.399 ns/day, 1.936 hours/ns, 143.502 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.048 | 6.048 | 6.048 | 0.0 | 86.79 Neigh | 0.28216 | 0.28216 | 0.28216 | 0.0 | 4.05 Comm | 0.065021 | 0.065021 | 0.065021 | 0.0 | 0.93 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53738 | 0.53738 | 0.53738 | 0.0 | 7.71 Other | | 0.03598 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 87620 ave 87620 max 87620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87620 Ave neighs/atom = 21.905 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.33072911454, Press = 130.100081007022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.902 | 5.902 | 5.902 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 89.325584 89.325584 -51.295543 -51.295543 272.04111 272.04111 1360171.3 1360171.3 84.768523 84.768523 13000 96.087276 96.087276 -45.80157 -45.80157 274.49359 274.49359 1584657 1584657 72.394379 72.394379 Loop time of 6.32529 on 1 procs for 1000 steps with 4000 atoms Performance: 13.659 ns/day, 1.757 hours/ns, 158.096 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3481 | 5.3481 | 5.3481 | 0.0 | 84.55 Neigh | 0.23677 | 0.23677 | 0.23677 | 0.0 | 3.74 Comm | 0.14427 | 0.14427 | 0.14427 | 0.0 | 2.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.55983 | 0.55983 | 0.55983 | 0.0 | 8.85 Other | | 0.03626 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3060 ave 3060 max 3060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 76070 ave 76070 max 76070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76070 Ave neighs/atom = 19.0175 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.257585449664, Press = 123.778852568036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.908 | 5.908 | 5.908 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 96.087276 96.087276 -45.80157 -45.80157 274.49359 274.49359 1584657 1584657 72.394379 72.394379 14000 102.46897 102.46897 -39.437821 -39.437821 274.52831 274.52831 1854093 1854093 66.047625 66.047625 Loop time of 5.61466 on 1 procs for 1000 steps with 4000 atoms Performance: 15.388 ns/day, 1.560 hours/ns, 178.105 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8498 | 4.8498 | 4.8498 | 0.0 | 86.38 Neigh | 0.26915 | 0.26915 | 0.26915 | 0.0 | 4.79 Comm | 0.082494 | 0.082494 | 0.082494 | 0.0 | 1.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35754 | 0.35754 | 0.35754 | 0.0 | 6.37 Other | | 0.0556 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2915 ave 2915 max 2915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65832 ave 65832 max 65832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65832 Ave neighs/atom = 16.458 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.266125137019, Press = 118.019029603681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.916 | 5.916 | 5.916 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 102.46897 102.46897 -39.437821 -39.437821 274.52831 274.52831 1854093 1854093 66.047625 66.047625 15000 107.08027 107.08027 -33.885246 -33.885246 272.70735 272.70735 2170238 2170238 59.054332 59.054332 Loop time of 4.95575 on 1 procs for 1000 steps with 4000 atoms Performance: 17.434 ns/day, 1.377 hours/ns, 201.786 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.22 | 4.22 | 4.22 | 0.0 | 85.15 Neigh | 0.14527 | 0.14527 | 0.14527 | 0.0 | 2.93 Comm | 0.021112 | 0.021112 | 0.021112 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.53414 | 0.53414 | 0.53414 | 0.0 | 10.78 Other | | 0.03517 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55900 ave 55900 max 55900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55900 Ave neighs/atom = 13.975 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.205259829748, Press = 112.4500081513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.924 | 5.924 | 5.924 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 107.08027 107.08027 -33.885246 -33.885246 272.70735 272.70735 2170238 2170238 59.054332 59.054332 16000 110.95867 110.95867 -28.994466 -28.994466 270.74884 270.74884 2543187.6 2543187.6 51.712866 51.712866 Loop time of 4.59176 on 1 procs for 1000 steps with 4000 atoms Performance: 18.816 ns/day, 1.275 hours/ns, 217.781 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.76 | 3.76 | 3.76 | 0.0 | 81.89 Neigh | 0.19851 | 0.19851 | 0.19851 | 0.0 | 4.32 Comm | 0.10055 | 0.10055 | 0.10055 | 0.0 | 2.19 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.49712 | 0.49712 | 0.49712 | 0.0 | 10.83 Other | | 0.03557 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2538 ave 2538 max 2538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48078 ave 48078 max 48078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48078 Ave neighs/atom = 12.0195 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.210614878565, Press = 107.186344214312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.933 | 5.933 | 5.933 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 110.95867 110.95867 -28.994466 -28.994466 270.74884 270.74884 2543187.6 2543187.6 51.712866 51.712866 17000 115.30863 115.30863 -25.580387 -25.580387 272.55937 272.55937 2988440.6 2988440.6 43.149704 43.149704 Loop time of 4.18325 on 1 procs for 1000 steps with 4000 atoms Performance: 20.654 ns/day, 1.162 hours/ns, 239.048 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6365 | 3.6365 | 3.6365 | 0.0 | 86.93 Neigh | 0.096028 | 0.096028 | 0.096028 | 0.0 | 2.30 Comm | 0.059375 | 0.059375 | 0.059375 | 0.0 | 1.42 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.37615 | 0.37615 | 0.37615 | 0.0 | 8.99 Other | | 0.01514 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2375 ave 2375 max 2375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40788 ave 40788 max 40788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40788 Ave neighs/atom = 10.197 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.190185125174, Press = 102.257539941906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.952 | 5.952 | 5.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 115.30863 115.30863 -25.580387 -25.580387 272.55937 272.55937 2988440.6 2988440.6 43.149704 43.149704 18000 118.34454 118.34454 -22.076636 -22.076636 271.65429 271.65429 3508270.3 3508270.3 36.781619 36.781619 Loop time of 3.78712 on 1 procs for 1000 steps with 4000 atoms Performance: 22.814 ns/day, 1.052 hours/ns, 264.053 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1638 | 3.1638 | 3.1638 | 0.0 | 83.54 Neigh | 0.15423 | 0.15423 | 0.15423 | 0.0 | 4.07 Comm | 0.058681 | 0.058681 | 0.058681 | 0.0 | 1.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33544 | 0.33544 | 0.33544 | 0.0 | 8.86 Other | | 0.07498 | | | 1.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2250 ave 2250 max 2250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34644 ave 34644 max 34644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34644 Ave neighs/atom = 8.661 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.213087513905, Press = 97.5443832223709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.963 | 5.963 | 5.963 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 118.34454 118.34454 -22.076636 -22.076636 271.65429 271.65429 3508270.3 3508270.3 36.781619 36.781619 19000 122.03803 122.03803 -19.180078 -19.180078 273.19601 273.19601 4130834.8 4130834.8 32.413709 32.413709 Loop time of 3.45413 on 1 procs for 1000 steps with 4000 atoms Performance: 25.014 ns/day, 0.959 hours/ns, 289.509 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8761 | 2.8761 | 2.8761 | 0.0 | 83.27 Neigh | 0.19069 | 0.19069 | 0.19069 | 0.0 | 5.52 Comm | 0.05792 | 0.05792 | 0.05792 | 0.0 | 1.68 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29489 | 0.29489 | 0.29489 | 0.0 | 8.54 Other | | 0.03448 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2072 ave 2072 max 2072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29430 ave 29430 max 29430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29430 Ave neighs/atom = 7.3575 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.245985577731, Press = 93.1689989144589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.974 | 5.974 | 5.974 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 122.03803 122.03803 -19.180078 -19.180078 273.19601 273.19601 4130834.8 4130834.8 32.413709 32.413709 20000 126.28067 126.28067 -15.555242 -15.555242 274.39119 274.39119 4862988.5 4862988.5 29.070594 29.070594 Loop time of 3.15703 on 1 procs for 1000 steps with 4000 atoms Performance: 27.368 ns/day, 0.877 hours/ns, 316.754 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.382 | 2.382 | 2.382 | 0.0 | 75.45 Neigh | 0.21007 | 0.21007 | 0.21007 | 0.0 | 6.65 Comm | 0.036798 | 0.036798 | 0.036798 | 0.0 | 1.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45395 | 0.45395 | 0.45395 | 0.0 | 14.38 Other | | 0.07419 | | | 2.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1949 ave 1949 max 1949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24944 ave 24944 max 24944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24944 Ave neighs/atom = 6.236 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.214732171125, Press = 89.0313257961556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.999 | 5.999 | 5.999 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 126.28067 126.28067 -15.555242 -15.555242 274.39119 274.39119 4862988.5 4862988.5 29.070594 29.070594 21000 126.9128 126.9128 -13.68443 -13.68443 271.99487 271.99487 5724113.4 5724113.4 24.579303 24.579303 Loop time of 2.96962 on 1 procs for 1000 steps with 4000 atoms Performance: 29.095 ns/day, 0.825 hours/ns, 336.743 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3146 | 2.3146 | 2.3146 | 0.0 | 77.94 Neigh | 0.087918 | 0.087918 | 0.087918 | 0.0 | 2.96 Comm | 0.056375 | 0.056375 | 0.056375 | 0.0 | 1.90 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.47646 | 0.47646 | 0.47646 | 0.0 | 16.04 Other | | 0.03422 | | | 1.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1822 ave 1822 max 1822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21320 ave 21320 max 21320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21320 Ave neighs/atom = 5.33 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.174456154428, Press = 85.1260847404918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 126.9128 126.9128 -13.68443 -13.68443 271.99487 271.99487 5724113.4 5724113.4 24.579303 24.579303 22000 128.15229 128.15229 -11.940984 -11.940984 271.01994 271.01994 6742247 6742247 20.697253 20.697253 Loop time of 2.75786 on 1 procs for 1000 steps with 4000 atoms Performance: 31.329 ns/day, 0.766 hours/ns, 362.600 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0451 | 2.0451 | 2.0451 | 0.0 | 74.16 Neigh | 0.16803 | 0.16803 | 0.16803 | 0.0 | 6.09 Comm | 0.035685 | 0.035685 | 0.035685 | 0.0 | 1.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45499 | 0.45499 | 0.45499 | 0.0 | 16.50 Other | | 0.05403 | | | 1.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1718 ave 1718 max 1718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18268 ave 18268 max 18268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18268 Ave neighs/atom = 4.567 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.101959790269, Press = 81.4689840724898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.042 | 6.042 | 6.042 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 128.15229 128.15229 -11.940984 -11.940984 271.01994 271.01994 6742247 6742247 20.697253 20.697253 23000 130.69332 130.69332 -10.100449 -10.100449 272.3751 272.3751 7942912.9 7942912.9 18.295717 18.295717 Loop time of 2.57828 on 1 procs for 1000 steps with 4000 atoms Performance: 33.511 ns/day, 0.716 hours/ns, 387.856 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8902 | 1.8902 | 1.8902 | 0.0 | 73.31 Neigh | 0.041566 | 0.041566 | 0.041566 | 0.0 | 1.61 Comm | 0.095017 | 0.095017 | 0.095017 | 0.0 | 3.69 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.51722 | 0.51722 | 0.51722 | 0.0 | 20.06 Other | | 0.03423 | | | 1.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1614 ave 1614 max 1614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15690 ave 15690 max 15690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15690 Ave neighs/atom = 3.9225 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.09455024135, Press = 78.0369039575112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.075 | 6.075 | 6.075 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 130.69332 130.69332 -10.100449 -10.100449 272.3751 272.3751 7942912.9 7942912.9 18.295717 18.295717 24000 131.01502 131.01502 -8.9934671 -8.9934671 270.85591 270.85591 9354081.2 9354081.2 15.311244 15.311244 Loop time of 2.42779 on 1 procs for 1000 steps with 4000 atoms Performance: 35.588 ns/day, 0.674 hours/ns, 411.897 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7223 | 1.7223 | 1.7223 | 0.0 | 70.94 Neigh | 0.12177 | 0.12177 | 0.12177 | 0.0 | 5.02 Comm | 0.034299 | 0.034299 | 0.034299 | 0.0 | 1.41 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.49558 | 0.49558 | 0.49558 | 0.0 | 20.41 Other | | 0.0538 | | | 2.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1535 ave 1535 max 1535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13380 ave 13380 max 13380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13380 Ave neighs/atom = 3.345 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.106211121625, Press = 74.8133180856154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.112 | 6.112 | 6.112 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 131.01502 131.01502 -8.9934671 -8.9934671 270.85591 270.85591 9354081.2 9354081.2 15.311244 15.311244 25000 133.00931 133.00931 -7.8854536 -7.8854536 272.57047 272.57047 11030132 11030132 13.143439 13.143439 Loop time of 2.23854 on 1 procs for 1000 steps with 4000 atoms Performance: 38.597 ns/day, 0.622 hours/ns, 446.719 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6583 | 1.6583 | 1.6583 | 0.0 | 74.08 Neigh | 0.16007 | 0.16007 | 0.16007 | 0.0 | 7.15 Comm | 0.033678 | 0.033678 | 0.033678 | 0.0 | 1.50 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.37295 | 0.37295 | 0.37295 | 0.0 | 16.66 Other | | 0.01347 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1458 ave 1458 max 1458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11454 ave 11454 max 11454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11454 Ave neighs/atom = 2.8635 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.114346421896, Press = 71.8005661574213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.152 | 6.152 | 6.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 133.00931 133.00931 -7.8854536 -7.8854536 272.57047 272.57047 11030132 11030132 13.143439 13.143439 26000 133.23074 133.23074 -7.1013824 -7.1013824 271.482 271.482 12993970 12993970 11.027283 11.027283 Loop time of 2.13794 on 1 procs for 1000 steps with 4000 atoms Performance: 40.413 ns/day, 0.594 hours/ns, 467.740 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5174 | 1.5174 | 1.5174 | 0.0 | 70.98 Neigh | 0.12838 | 0.12838 | 0.12838 | 0.0 | 6.00 Comm | 0.053308 | 0.053308 | 0.053308 | 0.0 | 2.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38549 | 0.38549 | 0.38549 | 0.0 | 18.03 Other | | 0.05331 | | | 2.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1377 ave 1377 max 1377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9796 ave 9796 max 9796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9796 Ave neighs/atom = 2.449 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.090526922495, Press = 68.9693146558113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.196 | 6.196 | 6.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 133.23074 133.23074 -7.1013824 -7.1013824 271.482 271.482 12993970 12993970 11.027283 11.027283 27000 135.06808 135.06808 -5.8000206 -5.8000206 272.51889 272.51889 15304903 15304903 9.60887 9.60887 Loop time of 2.08358 on 1 procs for 1000 steps with 4000 atoms Performance: 41.467 ns/day, 0.579 hours/ns, 479.944 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3081 | 1.3081 | 1.3081 | 0.0 | 62.78 Neigh | 0.18185 | 0.18185 | 0.18185 | 0.0 | 8.73 Comm | 0.033467 | 0.033467 | 0.033467 | 0.0 | 1.61 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.52671 | 0.52671 | 0.52671 | 0.0 | 25.28 Other | | 0.03342 | | | 1.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1291 ave 1291 max 1291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8354 ave 8354 max 8354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8354 Ave neighs/atom = 2.0885 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.037067346074, Press = 66.3140379787268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.245 | 6.245 | 6.245 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 135.06808 135.06808 -5.8000206 -5.8000206 272.51889 272.51889 15304903 15304903 9.60887 9.60887 28000 133.56905 133.56905 -5.0437374 -5.0437374 268.15583 268.15583 18035327 18035327 7.9419474 7.9419474 Loop time of 1.85994 on 1 procs for 1000 steps with 4000 atoms Performance: 46.453 ns/day, 0.517 hours/ns, 537.651 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1584 | 1.1584 | 1.1584 | 0.0 | 62.28 Neigh | 0.10151 | 0.10151 | 0.10151 | 0.0 | 5.46 Comm | 0.012388 | 0.012388 | 0.012388 | 0.0 | 0.67 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.55427 | 0.55427 | 0.55427 | 0.0 | 29.80 Other | | 0.03332 | | | 1.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1244 ave 1244 max 1244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7104 Ave neighs/atom = 1.776 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.035642575679, Press = 63.8248038341776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 133.56905 133.56905 -5.0437374 -5.0437374 268.15583 268.15583 18035327 18035327 7.9419474 7.9419474 29000 136.63285 136.63285 -4.1245917 -4.1245917 272.30482 272.30482 21236888 21236888 6.8692189 6.8692189 Loop time of 1.6897 on 1 procs for 1000 steps with 4000 atoms Performance: 51.133 ns/day, 0.469 hours/ns, 591.820 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0945 | 1.0945 | 1.0945 | 0.0 | 64.77 Neigh | 0.099728 | 0.099728 | 0.099728 | 0.0 | 5.90 Comm | 0.051772 | 0.051772 | 0.051772 | 0.0 | 3.06 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43138 | 0.43138 | 0.43138 | 0.0 | 25.53 Other | | 0.0123 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5972 ave 5972 max 5972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5972 Ave neighs/atom = 1.493 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.004729502765, Press = 61.487228918145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.385 | 6.385 | 6.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 136.63285 136.63285 -4.1245917 -4.1245917 272.30482 272.30482 21236888 21236888 6.8692189 6.8692189 30000 138.56705 138.56705 -3.4501519 -3.4501519 274.74192 274.74192 25017997 25017997 5.9689233 5.9689233 Loop time of 1.49311 on 1 procs for 1000 steps with 4000 atoms Performance: 57.866 ns/day, 0.415 hours/ns, 669.744 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96742 | 0.96742 | 0.96742 | 0.0 | 64.79 Neigh | 0.061036 | 0.061036 | 0.061036 | 0.0 | 4.09 Comm | 0.031234 | 0.031234 | 0.031234 | 0.0 | 2.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41078 | 0.41078 | 0.41078 | 0.0 | 27.51 Other | | 0.0226 | | | 1.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1086 ave 1086 max 1086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4938 Ave neighs/atom = 1.2345 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.033562411847, Press = 59.2930671286762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.484 | 6.484 | 6.484 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 138.56705 138.56705 -3.4501519 -3.4501519 274.74192 274.74192 25017997 25017997 5.9689233 5.9689233 31000 139.4476 139.4476 -2.8722983 -2.8722983 275.32749 275.32749 29475317 29475317 5.061251 5.061251 Loop time of 1.6849 on 1 procs for 1000 steps with 4000 atoms Performance: 51.279 ns/day, 0.468 hours/ns, 593.509 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0237 | 1.0237 | 1.0237 | 0.0 | 60.76 Neigh | 0.14215 | 0.14215 | 0.14215 | 0.0 | 8.44 Comm | 0.01114 | 0.01114 | 0.01114 | 0.0 | 0.66 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47496 | 0.47496 | 0.47496 | 0.0 | 28.19 Other | | 0.03295 | | | 1.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1006 ave 1006 max 1006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4150 ave 4150 max 4150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4150 Ave neighs/atom = 1.0375 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.038496880042, Press = 57.231247905291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.555 | 6.555 | 6.555 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 139.4476 139.4476 -2.8722983 -2.8722983 275.32749 275.32749 29475317 29475317 5.061251 5.061251 32000 139.94928 139.94928 -2.2590908 -2.2590908 275.11174 275.11174 34704644 34704644 4.3580436 4.3580436 Loop time of 1.64812 on 1 procs for 1000 steps with 4000 atoms Performance: 52.423 ns/day, 0.458 hours/ns, 606.751 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90459 | 0.90459 | 0.90459 | 0.0 | 54.89 Neigh | 0.14367 | 0.14367 | 0.14367 | 0.0 | 8.72 Comm | 0.05102 | 0.05102 | 0.05102 | 0.0 | 3.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.51599 | 0.51599 | 0.51599 | 0.0 | 31.31 Other | | 0.03282 | | | 1.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 951 ave 951 max 951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3504 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3504 Ave neighs/atom = 0.876 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.039490319969, Press = 55.2908848850865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.673 | 6.673 | 6.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 139.94928 139.94928 -2.2590908 -2.2590908 275.11174 275.11174 34704644 34704644 4.3580436 4.3580436 33000 143.47311 143.47311 -1.9663614 -1.9663614 281.36252 281.36252 40852217 40852217 3.7867826 3.7867826 Loop time of 1.30083 on 1 procs for 1000 steps with 4000 atoms Performance: 66.419 ns/day, 0.361 hours/ns, 768.742 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81353 | 0.81353 | 0.81353 | 0.0 | 62.54 Neigh | 0.06438 | 0.06438 | 0.06438 | 0.0 | 4.95 Comm | 0.01018 | 0.01018 | 0.01018 | 0.0 | 0.78 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40068 | 0.40068 | 0.40068 | 0.0 | 30.80 Other | | 0.01202 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 890 ave 890 max 890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2872 ave 2872 max 2872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2872 Ave neighs/atom = 0.718 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.035950347109, Press = 53.4641383409561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.803 | 6.803 | 6.803 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 143.47311 143.47311 -1.9663614 -1.9663614 281.36252 281.36252 40852217 40852217 3.7867826 3.7867826 34000 140.02141 140.02141 -1.758897 -1.758897 274.28362 274.28362 48088910 48088910 3.1276432 3.1276432 Loop time of 1.55668 on 1 procs for 1000 steps with 4000 atoms Performance: 55.503 ns/day, 0.432 hours/ns, 642.391 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88032 | 0.88032 | 0.88032 | 0.0 | 56.55 Neigh | 0.24055 | 0.24055 | 0.24055 | 0.0 | 15.45 Comm | 0.09016 | 0.09016 | 0.09016 | 0.0 | 5.79 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.33344 | 0.33344 | 0.33344 | 0.0 | 21.42 Other | | 0.01219 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2502 ave 2502 max 2502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2502 Ave neighs/atom = 0.6255 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.065838057882, Press = 51.7428213236035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.996 | 6.996 | 6.996 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 140.02141 140.02141 -1.758897 -1.758897 274.28362 274.28362 48088910 48088910 3.1276432 3.1276432 35000 138.55246 138.55246 -1.4747886 -1.4747886 270.8922 270.8922 56543324 56543324 2.6354602 2.6354602 Loop time of 1.46233 on 1 procs for 1000 steps with 4000 atoms Performance: 59.084 ns/day, 0.406 hours/ns, 683.841 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83702 | 0.83702 | 0.83702 | 0.0 | 57.24 Neigh | 0.15088 | 0.15088 | 0.15088 | 0.0 | 10.32 Comm | 0.0097141 | 0.0097141 | 0.0097141 | 0.0 | 0.66 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39272 | 0.39272 | 0.39272 | 0.0 | 26.86 Other | | 0.07196 | | | 4.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2178 ave 2178 max 2178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2178 Ave neighs/atom = 0.5445 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.042402782485, Press = 50.1186055669541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.157 | 7.157 | 7.157 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 138.55246 138.55246 -1.4747886 -1.4747886 270.8922 270.8922 56543324 56543324 2.6354602 2.6354602 36000 139.94884 139.94884 -1.3461846 -1.3461846 273.34481 273.34481 66478606 66478606 2.2343982 2.2343982 Loop time of 1.303 on 1 procs for 1000 steps with 4000 atoms Performance: 66.309 ns/day, 0.362 hours/ns, 767.460 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80127 | 0.80127 | 0.80127 | 0.0 | 61.49 Neigh | 0.13266 | 0.13266 | 0.13266 | 0.0 | 10.18 Comm | 0.04951 | 0.04951 | 0.04951 | 0.0 | 3.80 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28794 | 0.28794 | 0.28794 | 0.0 | 22.10 Other | | 0.03159 | | | 2.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 782 ave 782 max 782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1798 ave 1798 max 1798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1798 Ave neighs/atom = 0.4495 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.03937591863, Press = 48.5853946315412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.395 | 7.395 | 7.395 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 139.94884 139.94884 -1.3461846 -1.3461846 273.34481 273.34481 66478606 66478606 2.2343982 2.2343982 37000 140.269 140.269 -1.1121609 -1.1121609 273.51145 273.51145 78155774 78155774 1.9168966 1.9168966 Loop time of 1.24965 on 1 procs for 1000 steps with 4000 atoms Performance: 69.139 ns/day, 0.347 hours/ns, 800.222 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68485 | 0.68485 | 0.68485 | 0.0 | 54.80 Neigh | 0.098917 | 0.098917 | 0.098917 | 0.0 | 7.92 Comm | 0.029742 | 0.029742 | 0.029742 | 0.0 | 2.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40437 | 0.40437 | 0.40437 | 0.0 | 32.36 Other | | 0.03174 | | | 2.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 753 ave 753 max 753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1548 ave 1548 max 1548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1548 Ave neighs/atom = 0.387 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.043910805708, Press = 47.1365836464322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.59 | 7.59 | 7.59 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 140.269 140.269 -1.1121609 -1.1121609 273.51145 273.51145 78155774 78155774 1.9168966 1.9168966 38000 140.2862 140.2862 -1.0264033 -1.0264033 273.37881 273.37881 91861699 91861699 1.6404042 1.6404042 Loop time of 1.26255 on 1 procs for 1000 steps with 4000 atoms Performance: 68.433 ns/day, 0.351 hours/ns, 792.048 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58348 | 0.58348 | 0.58348 | 0.0 | 46.21 Neigh | 0.20485 | 0.20485 | 0.20485 | 0.0 | 16.23 Comm | 0.0094044 | 0.0094044 | 0.0094044 | 0.0 | 0.74 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41328 | 0.41328 | 0.41328 | 0.0 | 32.73 Other | | 0.0515 | | | 4.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 702 ave 702 max 702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1322 ave 1322 max 1322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1322 Ave neighs/atom = 0.3305 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.039669327338, Press = 45.7660093071486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.876 | 7.876 | 7.876 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 140.2862 140.2862 -1.0264033 -1.0264033 273.37881 273.37881 91861699 91861699 1.6404042 1.6404042 39000 142.26559 142.26559 -0.95790622 -0.95790622 277.07556 277.07556 1.0791821e+08 1.0791821e+08 1.4165239 1.4165239 Loop time of 1.31314 on 1 procs for 1000 steps with 4000 atoms Performance: 65.797 ns/day, 0.365 hours/ns, 761.534 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51972 | 0.51972 | 0.51972 | 0.0 | 39.58 Neigh | 0.19022 | 0.19022 | 0.19022 | 0.0 | 14.49 Comm | 0.069404 | 0.069404 | 0.069404 | 0.0 | 5.29 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.50235 | 0.50235 | 0.50235 | 0.0 | 38.26 Other | | 0.03141 | | | 2.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1166 ave 1166 max 1166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1166 Ave neighs/atom = 0.2915 Neighbor list builds = 44 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.034881032699, Press = 44.4680724448984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.192 | 8.192 | 8.192 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 142.26559 142.26559 -0.95790622 -0.95790622 277.07556 277.07556 1.0791821e+08 1.0791821e+08 1.4165239 1.4165239 40000 135.29067 135.29067 -0.79186871 -0.79186871 263.2609 263.2609 1.2676139e+08 1.2676139e+08 1.1403194 1.1403194 Loop time of 1.40868 on 1 procs for 1000 steps with 4000 atoms Performance: 61.334 ns/day, 0.391 hours/ns, 709.885 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68241 | 0.68241 | 0.68241 | 0.0 | 48.44 Neigh | 0.11371 | 0.11371 | 0.11371 | 0.0 | 8.07 Comm | 0.0088024 | 0.0088024 | 0.0088024 | 0.0 | 0.62 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.55241 | 0.55241 | 0.55241 | 0.0 | 39.21 Other | | 0.05131 | | | 3.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 615 ave 615 max 615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1004 ave 1004 max 1004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1004 Ave neighs/atom = 0.251 Neighbor list builds = 45 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.023171152378, Press = 43.2377513102386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.63 | 8.63 | 8.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 135.29067 135.29067 -0.79186871 -0.79186871 263.2609 263.2609 1.2676139e+08 1.2676139e+08 1.1403194 1.1403194 41000 139.66872 139.66872 -0.67517681 -0.67517681 271.50479 271.50479 1.4876431e+08 1.4876431e+08 1.004635 1.004635 Loop time of 1.3498 on 1 procs for 1000 steps with 4000 atoms Performance: 64.009 ns/day, 0.375 hours/ns, 740.851 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65682 | 0.65682 | 0.65682 | 0.0 | 48.66 Neigh | 0.26618 | 0.26618 | 0.26618 | 0.0 | 19.72 Comm | 0.0089633 | 0.0089633 | 0.0089633 | 0.0 | 0.66 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36623 | 0.36623 | 0.36623 | 0.0 | 27.13 Other | | 0.05158 | | | 3.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 822 ave 822 max 822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 822 Ave neighs/atom = 0.2055 Neighbor list builds = 47 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.995846344995, Press = 42.0702421188652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.017 | 9.017 | 9.017 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 139.66872 139.66872 -0.67517681 -0.67517681 271.50479 271.50479 1.4876431e+08 1.4876431e+08 1.004635 1.004635 42000 141.13417 141.13417 -0.51346252 -0.51346252 274.02694 274.02694 1.7463978e+08 1.7463978e+08 0.86213101 0.86213101 Loop time of 1.42734 on 1 procs for 1000 steps with 4000 atoms Performance: 60.532 ns/day, 0.396 hours/ns, 700.605 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6105 | 0.6105 | 0.6105 | 0.0 | 42.77 Neigh | 0.23247 | 0.23247 | 0.23247 | 0.0 | 16.29 Comm | 0.068971 | 0.068971 | 0.068971 | 0.0 | 4.83 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48419 | 0.48419 | 0.48419 | 0.0 | 33.92 Other | | 0.03118 | | | 2.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 545 ave 545 max 545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688 Ave neighs/atom = 0.172 Neighbor list builds = 50 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.008523850864, Press = 40.9614546311095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.55 | 9.55 | 9.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 141.13417 141.13417 -0.51346252 -0.51346252 274.02694 274.02694 1.7463978e+08 1.7463978e+08 0.86213101 0.86213101 43000 141.11473 141.11473 -0.47025229 -0.47025229 273.90575 273.90575 2.0494386e+08 2.0494386e+08 0.73720669 0.73720669 Loop time of 1.20027 on 1 procs for 1000 steps with 4000 atoms Performance: 71.984 ns/day, 0.333 hours/ns, 833.146 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4856 | 0.4856 | 0.4856 | 0.0 | 40.46 Neigh | 0.16916 | 0.16916 | 0.16916 | 0.0 | 14.09 Comm | 0.0087028 | 0.0087028 | 0.0087028 | 0.0 | 0.73 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4858 | 0.4858 | 0.4858 | 0.0 | 40.47 Other | | 0.05098 | | | 4.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 596 ave 596 max 596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596 Ave neighs/atom = 0.149 Neighbor list builds = 53 Dangerous builds = 0 if "${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 204943863.278879 A^3 has become larger than 180705100.868827 A^3. Aborting calculation. Total wall time: 0:04:15