# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.653443209826946*${_u_distance} variable latticeconst_converted equal 2.653443209826946*1 lattice bcc ${latticeconst_converted} lattice bcc 2.65344320982695 Lattice spacing in x,y,z = 2.65344 2.65344 2.65344 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (26.5344 26.5344 26.5344) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000312805 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style kim SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 pair_coeff * * Mo mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 18682.2591166175 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 18682.2591166175/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 18682.2591166175/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 18682.2591166175/(1*1*${_u_distance}) variable V0_metal equal 18682.2591166175/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 18682.2591166175*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 18682.2591166175 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16691.088 -16691.088 -16772.004 -16772.004 313.15 313.15 18682.259 18682.259 4626.116 4626.116 1000 -16610.391 -16610.391 -16693.054 -16693.054 319.91386 319.91386 18766.336 18766.336 -11217.598 -11217.598 Loop time of 80.3184 on 1 procs for 1000 steps with 2000 atoms Performance: 1.076 ns/day, 22.311 hours/ns, 12.450 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.932 | 79.932 | 79.932 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.133 | 0.133 | 0.133 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24161 | 0.24161 | 0.24161 | 0.0 | 0.30 Other | | 0.01198 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 360000 ave 360000 max 360000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360000 Ave neighs/atom = 180 Neighbor list builds = 0 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16610.391 -16610.391 -16693.054 -16693.054 319.91386 319.91386 18766.336 18766.336 -11217.598 -11217.598 2000 -16607.325 -16607.325 -16683.503 -16683.503 294.81834 294.81834 18750.149 18750.149 -3650.4965 -3650.4965 Loop time of 77.5953 on 1 procs for 1000 steps with 2000 atoms Performance: 1.113 ns/day, 21.554 hours/ns, 12.887 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.328 | 77.328 | 77.328 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092832 | 0.092832 | 0.092832 | 0.0 | 0.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14275 | 0.14275 | 0.14275 | 0.0 | 0.18 Other | | 0.03214 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353596 ave 353596 max 353596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353596 Ave neighs/atom = 176.798 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16607.325 -16607.325 -16683.503 -16683.503 294.81834 294.81834 18750.149 18750.149 -3650.4965 -3650.4965 3000 -16612.516 -16612.516 -16688.445 -16688.445 293.85413 293.85413 18725.263 18725.263 4753.8213 4753.8213 Loop time of 69.3636 on 1 procs for 1000 steps with 2000 atoms Performance: 1.246 ns/day, 19.268 hours/ns, 14.417 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.196 | 69.196 | 69.196 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032548 | 0.032548 | 0.032548 | 0.0 | 0.05 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10234 | 0.10234 | 0.10234 | 0.0 | 0.15 Other | | 0.03222 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353424 ave 353424 max 353424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353424 Ave neighs/atom = 176.712 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16612.516 -16612.516 -16688.445 -16688.445 293.85413 293.85413 18725.263 18725.263 4753.8213 4753.8213 4000 -16606.984 -16606.984 -16687.347 -16687.347 311.0155 311.0155 18730.795 18730.795 3063.7396 3063.7396 Loop time of 73.2987 on 1 procs for 1000 steps with 2000 atoms Performance: 1.179 ns/day, 20.361 hours/ns, 13.643 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.051 | 73.051 | 73.051 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09267 | 0.09267 | 0.09267 | 0.0 | 0.13 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.12244 | 0.12244 | 0.12244 | 0.0 | 0.17 Other | | 0.03225 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354124 ave 354124 max 354124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354124 Ave neighs/atom = 177.062 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16606.984 -16606.984 -16687.347 -16687.347 311.0155 311.0155 18730.795 18730.795 3063.7396 3063.7396 5000 -16611.051 -16611.051 -16691.203 -16691.203 310.19934 310.19934 18719.529 18719.529 6584.367 6584.367 Loop time of 73.3526 on 1 procs for 1000 steps with 2000 atoms Performance: 1.178 ns/day, 20.376 hours/ns, 13.633 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.124 | 73.124 | 73.124 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092915 | 0.092915 | 0.092915 | 0.0 | 0.13 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12347 | 0.12347 | 0.12347 | 0.0 | 0.17 Other | | 0.01226 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354034 ave 354034 max 354034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354034 Ave neighs/atom = 177.017 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 308.411593304935, Press = 611.540740892039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16611.051 -16611.051 -16691.203 -16691.203 310.19934 310.19934 18719.529 18719.529 6584.367 6584.367 6000 -16608.61 -16608.61 -16689.691 -16689.691 313.79358 313.79358 18748.379 18748.379 -3988.8706 -3988.8706 Loop time of 83.2596 on 1 procs for 1000 steps with 2000 atoms Performance: 1.038 ns/day, 23.128 hours/ns, 12.011 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.974 | 82.974 | 82.974 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12688 | 0.12688 | 0.12688 | 0.0 | 0.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1467 | 0.1467 | 0.1467 | 0.0 | 0.18 Other | | 0.01209 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354414 ave 354414 max 354414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354414 Ave neighs/atom = 177.207 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.016484518162, Press = 17.8946518102244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16608.61 -16608.61 -16689.691 -16689.691 313.79358 313.79358 18748.379 18748.379 -3988.8706 -3988.8706 7000 -16606.782 -16606.782 -16690.541 -16690.541 324.15363 324.15363 18745.256 18745.256 -2987.4871 -2987.4871 Loop time of 82.9234 on 1 procs for 1000 steps with 2000 atoms Performance: 1.042 ns/day, 23.034 hours/ns, 12.059 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.581 | 82.581 | 82.581 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073159 | 0.073159 | 0.073159 | 0.0 | 0.09 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.23718 | 0.23718 | 0.23718 | 0.0 | 0.29 Other | | 0.03235 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353854 ave 353854 max 353854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353854 Ave neighs/atom = 176.927 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.577447322762, Press = 68.7668522242532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16606.782 -16606.782 -16690.541 -16690.541 324.15363 324.15363 18745.256 18745.256 -2987.4871 -2987.4871 8000 -16609.327 -16609.327 -16690.966 -16690.966 315.95396 315.95396 18731.967 18731.967 1947.8846 1947.8846 Loop time of 82.0171 on 1 procs for 1000 steps with 2000 atoms Performance: 1.053 ns/day, 22.783 hours/ns, 12.193 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.764 | 81.764 | 81.764 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073123 | 0.073123 | 0.073123 | 0.0 | 0.09 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16737 | 0.16737 | 0.16737 | 0.0 | 0.20 Other | | 0.0123 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353988 ave 353988 max 353988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353988 Ave neighs/atom = 176.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.372365483241, Press = 36.4387825312648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16609.327 -16609.327 -16690.966 -16690.966 315.95396 315.95396 18731.967 18731.967 1947.8846 1947.8846 9000 -16607.451 -16607.451 -16688.368 -16688.368 313.15536 313.15536 18744.908 18744.908 -2284.6654 -2284.6654 Loop time of 81.8861 on 1 procs for 1000 steps with 2000 atoms Performance: 1.055 ns/day, 22.746 hours/ns, 12.212 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.573 | 81.573 | 81.573 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033519 | 0.033519 | 0.033519 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22699 | 0.22699 | 0.22699 | 0.0 | 0.28 Other | | 0.0524 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354130 ave 354130 max 354130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354130 Ave neighs/atom = 177.065 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.171257527574, Press = 6.56114379458821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16607.451 -16607.451 -16688.368 -16688.368 313.15536 313.15536 18744.908 18744.908 -2284.6654 -2284.6654 10000 -16609.833 -16609.833 -16690.085 -16690.085 310.58324 310.58324 18754.07 18754.07 -6224.147 -6224.147 Loop time of 80.7601 on 1 procs for 1000 steps with 2000 atoms Performance: 1.070 ns/day, 22.433 hours/ns, 12.382 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.367 | 80.367 | 80.367 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15303 | 0.15303 | 0.15303 | 0.0 | 0.19 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.18757 | 0.18757 | 0.18757 | 0.0 | 0.23 Other | | 0.0522 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353538 ave 353538 max 353538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353538 Ave neighs/atom = 176.769 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.035920486036, Press = 41.6808609428316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16609.833 -16609.833 -16690.085 -16690.085 310.58324 310.58324 18754.07 18754.07 -6224.147 -6224.147 11000 -16611.048 -16611.048 -16690.623 -16690.623 307.96521 307.96521 18721.966 18721.966 5719.291 5719.291 Loop time of 73.3713 on 1 procs for 1000 steps with 2000 atoms Performance: 1.178 ns/day, 20.381 hours/ns, 13.629 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.16 | 73.16 | 73.16 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052713 | 0.052713 | 0.052713 | 0.0 | 0.07 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14638 | 0.14638 | 0.14638 | 0.0 | 0.20 Other | | 0.0121 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353642 ave 353642 max 353642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353642 Ave neighs/atom = 176.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.946239168885, Press = 33.6463791264444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16611.048 -16611.048 -16690.623 -16690.623 307.96521 307.96521 18721.966 18721.966 5719.291 5719.291 12000 -16608.547 -16608.547 -16688.593 -16688.593 309.78643 309.78643 18728.501 18728.501 3652.5306 3652.5306 Loop time of 65.3184 on 1 procs for 1000 steps with 2000 atoms Performance: 1.323 ns/day, 18.144 hours/ns, 15.310 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.127 | 65.127 | 65.127 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052611 | 0.052611 | 0.052611 | 0.0 | 0.08 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.12713 | 0.12713 | 0.12713 | 0.0 | 0.19 Other | | 0.01193 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354408 ave 354408 max 354408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354408 Ave neighs/atom = 177.204 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.595640563775, Press = 10.9599510748865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16608.547 -16608.547 -16688.593 -16688.593 309.78643 309.78643 18728.501 18728.501 3652.5306 3652.5306 13000 -16612.553 -16612.553 -16690.531 -16690.531 301.7826 301.7826 18741.577 18741.577 -1874.1493 -1874.1493 Loop time of 62.6949 on 1 procs for 1000 steps with 2000 atoms Performance: 1.378 ns/day, 17.415 hours/ns, 15.950 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.463 | 62.463 | 62.463 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032768 | 0.032768 | 0.032768 | 0.0 | 0.05 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18722 | 0.18722 | 0.18722 | 0.0 | 0.30 Other | | 0.01221 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354154 ave 354154 max 354154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354154 Ave neighs/atom = 177.077 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.246799897234, Press = 11.4338474255904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16612.553 -16612.553 -16690.531 -16690.531 301.7826 301.7826 18741.577 18741.577 -1874.1493 -1874.1493 14000 -16609.1 -16609.1 -16692.084 -16692.084 321.1564 321.1564 18739.982 18739.982 -1277.6938 -1277.6938 Loop time of 65.092 on 1 procs for 1000 steps with 2000 atoms Performance: 1.327 ns/day, 18.081 hours/ns, 15.363 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.86 | 64.86 | 64.86 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05289 | 0.05289 | 0.05289 | 0.0 | 0.08 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16723 | 0.16723 | 0.16723 | 0.0 | 0.26 Other | | 0.01232 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353952 ave 353952 max 353952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353952 Ave neighs/atom = 176.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.276746484436, Press = 14.8896920829704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16609.1 -16609.1 -16692.084 -16692.084 321.1564 321.1564 18739.982 18739.982 -1277.6938 -1277.6938 15000 -16609.759 -16609.759 -16691.329 -16691.329 315.68292 315.68292 18729.283 18729.283 2949.0298 2949.0298 Loop time of 61.9139 on 1 procs for 1000 steps with 2000 atoms Performance: 1.395 ns/day, 17.198 hours/ns, 16.151 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.702 | 61.702 | 61.702 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072231 | 0.072231 | 0.072231 | 0.0 | 0.12 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12733 | 0.12733 | 0.12733 | 0.0 | 0.21 Other | | 0.01209 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353932 ave 353932 max 353932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353932 Ave neighs/atom = 176.966 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.266059355128, Press = 16.9966610202831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16609.759 -16609.759 -16691.329 -16691.329 315.68292 315.68292 18729.283 18729.283 2949.0298 2949.0298 16000 -16613.495 -16613.495 -16694.66 -16694.66 314.11398 314.11398 18728.705 18728.705 2452.151 2452.151 Loop time of 72.8301 on 1 procs for 1000 steps with 2000 atoms Performance: 1.186 ns/day, 20.231 hours/ns, 13.731 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.548 | 72.548 | 72.548 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052016 | 0.052016 | 0.052016 | 0.0 | 0.07 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19836 | 0.19836 | 0.19836 | 0.0 | 0.27 Other | | 0.03198 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354332 ave 354332 max 354332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354332 Ave neighs/atom = 177.166 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.266986512731, Press = 6.81985138190548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16613.495 -16613.495 -16694.66 -16694.66 314.11398 314.11398 18728.705 18728.705 2452.151 2452.151 17000 -16610.484 -16610.484 -16690.259 -16690.259 308.74024 308.74024 18742.277 18742.277 -1869.7015 -1869.7015 Loop time of 68.2321 on 1 procs for 1000 steps with 2000 atoms Performance: 1.266 ns/day, 18.953 hours/ns, 14.656 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.954 | 67.954 | 67.954 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047646 | 0.047646 | 0.047646 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21763 | 0.21763 | 0.21763 | 0.0 | 0.32 Other | | 0.01241 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354372 ave 354372 max 354372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354372 Ave neighs/atom = 177.186 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.895410903676, Press = 5.08170802463449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16610.484 -16610.484 -16690.259 -16690.259 308.74024 308.74024 18742.277 18742.277 -1869.7015 -1869.7015 18000 -16607.709 -16607.709 -16688.252 -16688.252 311.71075 311.71075 18744.825 18744.825 -2525.8309 -2525.8309 Loop time of 69.1427 on 1 procs for 1000 steps with 2000 atoms Performance: 1.250 ns/day, 19.206 hours/ns, 14.463 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.89 | 68.89 | 68.89 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092312 | 0.092312 | 0.092312 | 0.0 | 0.13 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14831 | 0.14831 | 0.14831 | 0.0 | 0.21 Other | | 0.01223 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353830 ave 353830 max 353830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353830 Ave neighs/atom = 176.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.97369318295, Press = 11.942841324702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16607.709 -16607.709 -16688.252 -16688.252 311.71075 311.71075 18744.825 18744.825 -2525.8309 -2525.8309 19000 -16608.554 -16608.554 -16688.417 -16688.417 309.08035 309.08035 18724.212 18724.212 5228.9049 5228.9049 Loop time of 71.5779 on 1 procs for 1000 steps with 2000 atoms Performance: 1.207 ns/day, 19.883 hours/ns, 13.971 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.384 | 71.384 | 71.384 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032366 | 0.032366 | 0.032366 | 0.0 | 0.05 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14885 | 0.14885 | 0.14885 | 0.0 | 0.21 Other | | 0.01304 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353752 ave 353752 max 353752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353752 Ave neighs/atom = 176.876 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.060626841804, Press = 6.98073484070009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16608.554 -16608.554 -16688.417 -16688.417 309.08035 309.08035 18724.212 18724.212 5228.9049 5228.9049 20000 -16610.561 -16610.561 -16691.79 -16691.79 314.36335 314.36335 18743.311 18743.311 -2543.6901 -2543.6901 Loop time of 66.3226 on 1 procs for 1000 steps with 2000 atoms Performance: 1.303 ns/day, 18.423 hours/ns, 15.078 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.05 | 66.05 | 66.05 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13223 | 0.13223 | 0.13223 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12861 | 0.12861 | 0.12861 | 0.0 | 0.19 Other | | 0.01201 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354252 ave 354252 max 354252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354252 Ave neighs/atom = 177.126 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.252809024244, Press = -0.954160049121021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16610.561 -16610.561 -16691.79 -16691.79 314.36335 314.36335 18743.311 18743.311 -2543.6901 -2543.6901 21000 -16606.666 -16606.666 -16689.284 -16689.284 319.73653 319.73653 18754.092 18754.092 -6043.7335 -6043.7335 Loop time of 70.2095 on 1 procs for 1000 steps with 2000 atoms Performance: 1.231 ns/day, 19.503 hours/ns, 14.243 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.937 | 69.937 | 69.937 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07217 | 0.07217 | 0.07217 | 0.0 | 0.10 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16789 | 0.16789 | 0.16789 | 0.0 | 0.24 Other | | 0.03215 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354046 ave 354046 max 354046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354046 Ave neighs/atom = 177.023 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.33211541781, Press = 8.5264305693726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16606.666 -16606.666 -16689.284 -16689.284 319.73653 319.73653 18754.092 18754.092 -6043.7335 -6043.7335 22000 -16612.001 -16612.001 -16691.606 -16691.606 308.08052 308.08052 18731.26 18731.26 2001.3841 2001.3841 Loop time of 65.0439 on 1 procs for 1000 steps with 2000 atoms Performance: 1.328 ns/day, 18.068 hours/ns, 15.374 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.821 | 64.821 | 64.821 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062172 | 0.062172 | 0.062172 | 0.0 | 0.10 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14893 | 0.14893 | 0.14893 | 0.0 | 0.23 Other | | 0.01192 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353712 ave 353712 max 353712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353712 Ave neighs/atom = 176.856 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.352041085142, Press = 10.7507949494947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16612.001 -16612.001 -16691.606 -16691.606 308.08052 308.08052 18731.26 18731.26 2001.3841 2001.3841 23000 -16610.114 -16610.114 -16693.771 -16693.771 323.76131 323.76131 18741.14 18741.14 -1853.7267 -1853.7267 Loop time of 63.5804 on 1 procs for 1000 steps with 2000 atoms Performance: 1.359 ns/day, 17.661 hours/ns, 15.728 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.428 | 63.428 | 63.428 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032281 | 0.032281 | 0.032281 | 0.0 | 0.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10813 | 0.10813 | 0.10813 | 0.0 | 0.17 Other | | 0.01218 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354128 ave 354128 max 354128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354128 Ave neighs/atom = 177.064 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.371131948595, Press = 5.28607437906536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16610.114 -16610.114 -16693.771 -16693.771 323.76131 323.76131 18741.14 18741.14 -1853.7267 -1853.7267 24000 -16612.129 -16612.129 -16691.459 -16691.459 307.01602 307.01602 18744.472 18744.472 -2910.7108 -2910.7108 Loop time of 69.1027 on 1 procs for 1000 steps with 2000 atoms Performance: 1.250 ns/day, 19.195 hours/ns, 14.471 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.87 | 68.87 | 68.87 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052173 | 0.052173 | 0.052173 | 0.0 | 0.08 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1485 | 0.1485 | 0.1485 | 0.0 | 0.21 Other | | 0.03203 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354016 ave 354016 max 354016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354016 Ave neighs/atom = 177.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.323782753543, Press = 7.26756478750967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16612.129 -16612.129 -16691.459 -16691.459 307.01602 307.01602 18744.472 18744.472 -2910.7108 -2910.7108 25000 -16609.394 -16609.394 -16689.33 -16689.33 309.36131 309.36131 18727.969 18727.969 3786.506 3786.506 Loop time of 68.4605 on 1 procs for 1000 steps with 2000 atoms Performance: 1.262 ns/day, 19.017 hours/ns, 14.607 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.287 | 68.287 | 68.287 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032353 | 0.032353 | 0.032353 | 0.0 | 0.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12839 | 0.12839 | 0.12839 | 0.0 | 0.19 Other | | 0.01222 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353782 ave 353782 max 353782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353782 Ave neighs/atom = 176.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.342717876629, Press = 11.2302319235479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16609.394 -16609.394 -16689.33 -16689.33 309.36131 309.36131 18727.969 18727.969 3786.506 3786.506 26000 -16611.998 -16611.998 -16691.309 -16691.309 306.9423 306.9423 18722.622 18722.622 5231.8715 5231.8715 Loop time of 68.8993 on 1 procs for 1000 steps with 2000 atoms Performance: 1.254 ns/day, 19.139 hours/ns, 14.514 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.716 | 68.716 | 68.716 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062422 | 0.062422 | 0.062422 | 0.0 | 0.09 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.088459 | 0.088459 | 0.088459 | 0.0 | 0.13 Other | | 0.03204 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354046 ave 354046 max 354046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354046 Ave neighs/atom = 177.023 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.343289684345, Press = 3.74334191415868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16611.998 -16611.998 -16691.309 -16691.309 306.9423 306.9423 18722.622 18722.622 5231.8715 5231.8715 27000 -16607.889 -16607.889 -16687.897 -16687.897 309.63791 309.63791 18739.774 18739.774 -393.69604 -393.69604 Loop time of 67.9198 on 1 procs for 1000 steps with 2000 atoms Performance: 1.272 ns/day, 18.867 hours/ns, 14.723 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.667 | 67.667 | 67.667 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052606 | 0.052606 | 0.052606 | 0.0 | 0.08 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14823 | 0.14823 | 0.14823 | 0.0 | 0.22 Other | | 0.05207 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354328 ave 354328 max 354328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354328 Ave neighs/atom = 177.164 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.28797241605, Press = 2.43360403885948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16607.889 -16607.889 -16687.897 -16687.897 309.63791 309.63791 18739.774 18739.774 -393.69604 -393.69604 28000 -16612.663 -16612.663 -16691.607 -16691.607 305.51854 305.51854 18738.547 18738.547 -817.3959 -817.3959 Loop time of 64.9996 on 1 procs for 1000 steps with 2000 atoms Performance: 1.329 ns/day, 18.055 hours/ns, 15.385 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.769 | 64.769 | 64.769 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03229 | 0.03229 | 0.03229 | 0.0 | 0.05 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16885 | 0.16885 | 0.16885 | 0.0 | 0.26 Other | | 0.0293 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353938 ave 353938 max 353938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353938 Ave neighs/atom = 176.969 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.231387659224, Press = 6.04605798011347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16612.663 -16612.663 -16691.607 -16691.607 305.51854 305.51854 18738.547 18738.547 -817.3959 -817.3959 29000 -16607.887 -16607.887 -16690.58 -16690.58 320.03359 320.03359 18728.822 18728.822 3228.7339 3228.7339 Loop time of 66.5886 on 1 procs for 1000 steps with 2000 atoms Performance: 1.298 ns/day, 18.497 hours/ns, 15.018 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.284 | 66.284 | 66.284 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072735 | 0.072735 | 0.072735 | 0.0 | 0.11 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.19966 | 0.19966 | 0.19966 | 0.0 | 0.30 Other | | 0.03218 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354082 ave 354082 max 354082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354082 Ave neighs/atom = 177.041 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.161917798679, Press = 3.38263555136227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16607.887 -16607.887 -16690.58 -16690.58 320.03359 320.03359 18728.822 18728.822 3228.7339 3228.7339 30000 -16611.241 -16611.241 -16690.855 -16690.855 308.1151 308.1151 18752.88 18752.88 -5922.0809 -5922.0809 Loop time of 71.4834 on 1 procs for 1000 steps with 2000 atoms Performance: 1.209 ns/day, 19.857 hours/ns, 13.989 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.261 | 71.261 | 71.261 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06169 | 0.06169 | 0.06169 | 0.0 | 0.09 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14871 | 0.14871 | 0.14871 | 0.0 | 0.21 Other | | 0.012 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354274 ave 354274 max 354274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354274 Ave neighs/atom = 177.137 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.141783826818, Press = 0.369702998610264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16611.241 -16611.241 -16690.855 -16690.855 308.1151 308.1151 18752.88 18752.88 -5922.0809 -5922.0809 31000 -16610.037 -16610.037 -16689.426 -16689.426 307.24285 307.24285 18750.091 18750.091 -4603.9158 -4603.9158 Loop time of 79.8031 on 1 procs for 1000 steps with 2000 atoms Performance: 1.083 ns/day, 22.168 hours/ns, 12.531 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.529 | 79.529 | 79.529 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031826 | 0.031826 | 0.031826 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20956 | 0.20956 | 0.20956 | 0.0 | 0.26 Other | | 0.03217 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353694 ave 353694 max 353694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353694 Ave neighs/atom = 176.847 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.055862370978, Press = 7.09732396169771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16610.037 -16610.037 -16689.426 -16689.426 307.24285 307.24285 18750.091 18750.091 -4603.9158 -4603.9158 32000 -16611.85 -16611.85 -16690.792 -16690.792 305.51578 305.51578 18730.082 18730.082 2687.9264 2687.9264 Loop time of 79.2897 on 1 procs for 1000 steps with 2000 atoms Performance: 1.090 ns/day, 22.025 hours/ns, 12.612 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.056 | 79.056 | 79.056 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092108 | 0.092108 | 0.092108 | 0.0 | 0.12 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12965 | 0.12965 | 0.12965 | 0.0 | 0.16 Other | | 0.01204 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353590 ave 353590 max 353590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353590 Ave neighs/atom = 176.795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.01786494852, Press = 5.47597950738066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16611.85 -16611.85 -16690.792 -16690.792 305.51578 305.51578 18730.082 18730.082 2687.9264 2687.9264 33000 -16607.82 -16607.82 -16688.396 -16688.396 311.84036 311.84036 18734.991 18734.991 1385.0467 1385.0467 Loop time of 79.6661 on 1 procs for 1000 steps with 2000 atoms Performance: 1.085 ns/day, 22.129 hours/ns, 12.552 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.352 | 79.352 | 79.352 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091961 | 0.091961 | 0.091961 | 0.0 | 0.12 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.18961 | 0.18961 | 0.18961 | 0.0 | 0.24 Other | | 0.03213 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354140 ave 354140 max 354140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354140 Ave neighs/atom = 177.07 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.024250691944, Press = 3.48093979071614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16607.82 -16607.82 -16688.396 -16688.396 311.84036 311.84036 18734.991 18734.991 1385.0467 1385.0467 34000 -16609.75 -16609.75 -16689.149 -16689.149 307.28111 307.28111 18735.907 18735.907 888.42642 888.42642 Loop time of 79.8805 on 1 procs for 1000 steps with 2000 atoms Performance: 1.082 ns/day, 22.189 hours/ns, 12.519 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.657 | 79.657 | 79.657 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081873 | 0.081873 | 0.081873 | 0.0 | 0.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12915 | 0.12915 | 0.12915 | 0.0 | 0.16 Other | | 0.01198 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353882 ave 353882 max 353882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353882 Ave neighs/atom = 176.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.019880117591, Press = 2.2179449175148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16609.75 -16609.75 -16689.149 -16689.149 307.28111 307.28111 18735.907 18735.907 888.42642 888.42642 35000 -16606.36 -16606.36 -16688.493 -16688.493 317.86271 317.86271 18753.192 18753.192 -5368.3463 -5368.3463 Loop time of 77.1784 on 1 procs for 1000 steps with 2000 atoms Performance: 1.119 ns/day, 21.438 hours/ns, 12.957 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.865 | 76.865 | 76.865 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051315 | 0.051315 | 0.051315 | 0.0 | 0.07 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23974 | 0.23974 | 0.23974 | 0.0 | 0.31 Other | | 0.02199 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354018 ave 354018 max 354018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354018 Ave neighs/atom = 177.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.034537946229, Press = 3.3847559640705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16606.36 -16606.36 -16688.493 -16688.493 317.86271 317.86271 18753.192 18753.192 -5368.3463 -5368.3463 36000 -16610.441 -16610.441 -16691.382 -16691.382 313.24902 313.24902 18729.357 18729.357 2818.7717 2818.7717 Loop time of 71.9254 on 1 procs for 1000 steps with 2000 atoms Performance: 1.201 ns/day, 19.979 hours/ns, 13.903 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.639 | 71.639 | 71.639 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094646 | 0.094646 | 0.094646 | 0.0 | 0.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1597 | 0.1597 | 0.1597 | 0.0 | 0.22 Other | | 0.03192 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353596 ave 353596 max 353596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353596 Ave neighs/atom = 176.798 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.091758236371, Press = 6.96379464707522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16610.441 -16610.441 -16691.382 -16691.382 313.24902 313.24902 18729.357 18729.357 2818.7717 2818.7717 37000 -16608.906 -16608.906 -16689.405 -16689.405 311.54103 311.54103 18718.487 18718.487 7279.2006 7279.2006 Loop time of 82.0291 on 1 procs for 1000 steps with 2000 atoms Performance: 1.053 ns/day, 22.786 hours/ns, 12.191 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.762 | 81.762 | 81.762 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032504 | 0.032504 | 0.032504 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18187 | 0.18187 | 0.18187 | 0.0 | 0.22 Other | | 0.05253 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354268 ave 354268 max 354268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354268 Ave neighs/atom = 177.134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.187781110237, Press = 2.56164456277971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16608.906 -16608.906 -16689.405 -16689.405 311.54103 311.54103 18718.487 18718.487 7279.2006 7279.2006 38000 -16607.023 -16607.023 -16687.164 -16687.164 310.15514 310.15514 18739.433 18739.433 -132.9315 -132.9315 Loop time of 87.6893 on 1 procs for 1000 steps with 2000 atoms Performance: 0.985 ns/day, 24.358 hours/ns, 11.404 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.352 | 87.352 | 87.352 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092263 | 0.092263 | 0.092263 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20241 | 0.20241 | 0.20241 | 0.0 | 0.23 Other | | 0.04234 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354364 ave 354364 max 354364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354364 Ave neighs/atom = 177.182 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.211965205845, Press = 1.82832555160671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16607.023 -16607.023 -16687.164 -16687.164 310.15514 310.15514 18739.433 18739.433 -132.9315 -132.9315 39000 -16611.825 -16611.825 -16692.453 -16692.453 312.03864 312.03864 18740.032 18740.032 -1455.1182 -1455.1182 Loop time of 87.1315 on 1 procs for 1000 steps with 2000 atoms Performance: 0.992 ns/day, 24.203 hours/ns, 11.477 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.791 | 86.791 | 86.791 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1023 | 0.1023 | 0.1023 | 0.0 | 0.12 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22637 | 0.22637 | 0.22637 | 0.0 | 0.26 Other | | 0.01224 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353952 ave 353952 max 353952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353952 Ave neighs/atom = 176.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.137789076243, Press = 3.25164875663185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16611.825 -16611.825 -16692.453 -16692.453 312.03864 312.03864 18740.032 18740.032 -1455.1182 -1455.1182 40000 -16610.157 -16610.157 -16690.87 -16690.87 312.36783 312.36783 18740.728 18740.728 -1406.1091 -1406.1091 Loop time of 88.1968 on 1 procs for 1000 steps with 2000 atoms Performance: 0.980 ns/day, 24.499 hours/ns, 11.338 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.839 | 87.839 | 87.839 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13275 | 0.13275 | 0.13275 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19308 | 0.19308 | 0.19308 | 0.0 | 0.22 Other | | 0.03227 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354012 ave 354012 max 354012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354012 Ave neighs/atom = 177.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.122049037492, Press = 2.84983368625059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16610.157 -16610.157 -16690.87 -16690.87 312.36783 312.36783 18740.728 18740.728 -1406.1091 -1406.1091 41000 -16609.421 -16609.421 -16688.703 -16688.703 306.82861 306.82861 18739.179 18739.179 -518.52634 -518.52634 Loop time of 88.3527 on 1 procs for 1000 steps with 2000 atoms Performance: 0.978 ns/day, 24.542 hours/ns, 11.318 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.155 | 88.155 | 88.155 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032729 | 0.032729 | 0.032729 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13239 | 0.13239 | 0.13239 | 0.0 | 0.15 Other | | 0.03256 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353990 ave 353990 max 353990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353990 Ave neighs/atom = 176.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.028898534247, Press = 4.68761079321254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16609.421 -16609.421 -16688.703 -16688.703 306.82861 306.82861 18739.179 18739.179 -518.52634 -518.52634 42000 -16611.44 -16611.44 -16690.947 -16690.947 307.7014 307.7014 18715.753 18715.753 7872.6859 7872.6859 Loop time of 88.8559 on 1 procs for 1000 steps with 2000 atoms Performance: 0.972 ns/day, 24.682 hours/ns, 11.254 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.584 | 88.584 | 88.584 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05253 | 0.05253 | 0.05253 | 0.0 | 0.06 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17253 | 0.17253 | 0.17253 | 0.0 | 0.19 Other | | 0.0465 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354024 ave 354024 max 354024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354024 Ave neighs/atom = 177.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.027123424086, Press = 4.41142178575112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16611.44 -16611.44 -16690.947 -16690.947 307.7014 307.7014 18715.753 18715.753 7872.6859 7872.6859 43000 -16608.564 -16608.564 -16691.33 -16691.33 320.31011 320.31011 18735.684 18735.684 430.45374 430.45374 Loop time of 86.1884 on 1 procs for 1000 steps with 2000 atoms Performance: 1.002 ns/day, 23.941 hours/ns, 11.602 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.832 | 85.832 | 85.832 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03257 | 0.03257 | 0.03257 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2919 | 0.2919 | 0.2919 | 0.0 | 0.34 Other | | 0.03229 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354598 ave 354598 max 354598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354598 Ave neighs/atom = 177.299 Neighbor list builds = 0 Dangerous builds = 0 if "${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" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 18737.3631299082 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0