# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.266347639262676*${_u_distance} variable latticeconst_converted equal 5.266347639262676*1 lattice fcc ${latticeconst_converted} lattice fcc 5.26634763926268 Lattice spacing in x,y,z = 5.26635 5.26635 5.26635 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.6635 52.6635 52.6635) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00107694 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 kim_interactions Ar #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Ar__MO_720819638419_004 pair_coeff * * Ar #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 146059.083903987 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 146059.083903987/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 146059.083903987/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 146059.083903987/(1*1*${_u_distance}) variable V0_metal equal 146059.083903987/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 146059.083903987*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 146059.083903987 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 11.23 ghost atom cutoff = 11.23 binsize = 5.615, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.23 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -179.69595 -179.69595 -320.89028 -320.89028 273.15 273.15 146059.08 146059.08 1032.5419 1032.5419 1000 -46.341368 -46.341368 -176.53353 -176.53353 251.86556 251.86556 202568.8 202568.8 1724.8298 1724.8298 Loop time of 30.5143 on 1 procs for 1000 steps with 4000 atoms Performance: 2.831 ns/day, 8.476 hours/ns, 32.772 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.023 | 29.023 | 29.023 | 0.0 | 95.11 Neigh | 0.82895 | 0.82895 | 0.82895 | 0.0 | 2.72 Comm | 0.15113 | 0.15113 | 0.15113 | 0.0 | 0.50 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.47087 | 0.47087 | 0.47087 | 0.0 | 1.54 Other | | 0.03993 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6511 ave 6511 max 6511 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: 472620 ave 472620 max 472620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472620 Ave neighs/atom = 118.155 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.247 | 6.247 | 6.247 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -46.341368 -46.341368 -176.53353 -176.53353 251.86556 251.86556 202568.8 202568.8 1724.8298 1724.8298 2000 8.7467488 8.7467488 -132.88345 -132.88345 273.99323 273.99323 268620.06 268620.06 816.78787 816.78787 Loop time of 22.003 on 1 procs for 1000 steps with 4000 atoms Performance: 3.927 ns/day, 6.112 hours/ns, 45.448 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.782 | 20.782 | 20.782 | 0.0 | 94.45 Neigh | 0.61943 | 0.61943 | 0.61943 | 0.0 | 2.82 Comm | 0.10982 | 0.10982 | 0.10982 | 0.0 | 0.50 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.42698 | 0.42698 | 0.42698 | 0.0 | 1.94 Other | | 0.06463 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353564 ave 353564 max 353564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353564 Ave neighs/atom = 88.391 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.25 | 6.25 | 6.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 8.7467488 8.7467488 -132.88345 -132.88345 273.99323 273.99323 268620.06 268620.06 816.78787 816.78787 3000 31.761844 31.761844 -107.62786 -107.62786 269.65884 269.65884 331924.22 331924.22 495.00908 495.00908 Loop time of 16.351 on 1 procs for 1000 steps with 4000 atoms Performance: 5.284 ns/day, 4.542 hours/ns, 61.158 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.43 | 15.43 | 15.43 | 0.0 | 94.37 Neigh | 0.46967 | 0.46967 | 0.46967 | 0.0 | 2.87 Comm | 0.085834 | 0.085834 | 0.085834 | 0.0 | 0.52 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.32692 | 0.32692 | 0.32692 | 0.0 | 2.00 Other | | 0.03809 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5391 ave 5391 max 5391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286014 ave 286014 max 286014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286014 Ave neighs/atom = 71.5035 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.254 | 6.254 | 6.254 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 31.761844 31.761844 -107.62786 -107.62786 269.65884 269.65884 331924.22 331924.22 495.00908 495.00908 4000 52.091351 52.091351 -89.359021 -89.359021 273.64534 273.64534 399639.12 399639.12 368.5001 368.5001 Loop time of 13.8099 on 1 procs for 1000 steps with 4000 atoms Performance: 6.256 ns/day, 3.836 hours/ns, 72.412 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.918 | 12.918 | 12.918 | 0.0 | 93.54 Neigh | 0.43655 | 0.43655 | 0.43655 | 0.0 | 3.16 Comm | 0.072118 | 0.072118 | 0.072118 | 0.0 | 0.52 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.3586 | 0.3586 | 0.3586 | 0.0 | 2.60 Other | | 0.02501 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4959 ave 4959 max 4959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 235132 ave 235132 max 235132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235132 Ave neighs/atom = 58.783 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.258 | 6.258 | 6.258 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 52.091351 52.091351 -89.359021 -89.359021 273.64534 273.64534 399639.12 399639.12 368.5001 368.5001 5000 65.797218 65.797218 -74.781937 -74.781937 271.95991 271.95991 475739.33 475739.33 305.2534 305.2534 Loop time of 13.4487 on 1 procs for 1000 steps with 4000 atoms Performance: 6.424 ns/day, 3.736 hours/ns, 74.357 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.391 | 12.391 | 12.391 | 0.0 | 92.13 Neigh | 0.41535 | 0.41535 | 0.41535 | 0.0 | 3.09 Comm | 0.13044 | 0.13044 | 0.13044 | 0.0 | 0.97 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.48597 | 0.48597 | 0.48597 | 0.0 | 3.61 Other | | 0.02614 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4593 ave 4593 max 4593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198690 ave 198690 max 198690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198690 Ave neighs/atom = 49.6725 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.67333555257, Press = 303.42147797417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.258 | 6.258 | 6.258 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 65.797218 65.797218 -74.781937 -74.781937 271.95991 271.95991 475739.33 475739.33 305.2534 305.2534 6000 77.382179 77.382179 -63.953152 -63.953152 273.42278 273.42278 562883.6 562883.6 243.73212 243.73212 Loop time of 9.7739 on 1 procs for 1000 steps with 4000 atoms Performance: 8.840 ns/day, 2.715 hours/ns, 102.313 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0239 | 9.0239 | 9.0239 | 0.0 | 92.33 Neigh | 0.29466 | 0.29466 | 0.29466 | 0.0 | 3.01 Comm | 0.048336 | 0.048336 | 0.048336 | 0.0 | 0.49 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38262 | 0.38262 | 0.38262 | 0.0 | 3.91 Other | | 0.02435 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4316 ave 4316 max 4316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168282 ave 168282 max 168282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168282 Ave neighs/atom = 42.0705 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.153559652151, Press = 271.824151611722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.262 | 6.262 | 6.262 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 77.382179 77.382179 -63.953152 -63.953152 273.42278 273.42278 562883.6 562883.6 243.73212 243.73212 7000 87.31322 87.31322 -54.575508 -54.575508 274.49337 274.49337 665637.1 665637.1 204.50453 204.50453 Loop time of 7.52373 on 1 procs for 1000 steps with 4000 atoms Performance: 11.484 ns/day, 2.090 hours/ns, 132.913 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7659 | 6.7659 | 6.7659 | 0.0 | 89.93 Neigh | 0.31057 | 0.31057 | 0.31057 | 0.0 | 4.13 Comm | 0.084959 | 0.084959 | 0.084959 | 0.0 | 1.13 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.33838 | 0.33838 | 0.33838 | 0.0 | 4.50 Other | | 0.02389 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4104 ave 4104 max 4104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143170 ave 143170 max 143170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143170 Ave neighs/atom = 35.7925 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.205481770505, Press = 250.969056969674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.267 | 6.267 | 6.267 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 87.31322 87.31322 -54.575508 -54.575508 274.49337 274.49337 665637.1 665637.1 204.50453 204.50453 8000 93.367026 93.367026 -45.934762 -45.934762 269.48875 269.48875 784900.81 784900.81 174.16188 174.16188 Loop time of 10.2824 on 1 procs for 1000 steps with 4000 atoms Performance: 8.403 ns/day, 2.856 hours/ns, 97.253 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2028 | 9.2028 | 9.2028 | 0.0 | 89.50 Neigh | 0.37491 | 0.37491 | 0.37491 | 0.0 | 3.65 Comm | 0.088911 | 0.088911 | 0.088911 | 0.0 | 0.86 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.54292 | 0.54292 | 0.54292 | 0.0 | 5.28 Other | | 0.07285 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3777 ave 3777 max 3777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120768 ave 120768 max 120768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120768 Ave neighs/atom = 30.192 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.095657324094, Press = 231.276684426122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.272 | 6.272 | 6.272 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 93.367026 93.367026 -45.934762 -45.934762 269.48875 269.48875 784900.81 784900.81 174.16188 174.16188 9000 103.12563 103.12563 -39.34742 -39.34742 275.62378 275.62378 923128.23 923128.23 150.80387 150.80387 Loop time of 6.26791 on 1 procs for 1000 steps with 4000 atoms Performance: 13.784 ns/day, 1.741 hours/ns, 159.543 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4758 | 5.4758 | 5.4758 | 0.0 | 87.36 Neigh | 0.25834 | 0.25834 | 0.25834 | 0.0 | 4.12 Comm | 0.084136 | 0.084136 | 0.084136 | 0.0 | 1.34 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.41384 | 0.41384 | 0.41384 | 0.0 | 6.60 Other | | 0.03576 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3541 ave 3541 max 3541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103452 ave 103452 max 103452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103452 Ave neighs/atom = 25.863 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.125929464332, Press = 213.506236967808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 103.12563 103.12563 -39.34742 -39.34742 275.62378 275.62378 923128.23 923128.23 150.80387 150.80387 10000 107.68319 107.68319 -33.303446 -33.303446 272.74822 272.74822 1089368.4 1089368.4 133.72043 133.72043 Loop time of 7.78399 on 1 procs for 1000 steps with 4000 atoms Performance: 11.100 ns/day, 2.162 hours/ns, 128.469 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7666 | 6.7666 | 6.7666 | 0.0 | 86.93 Neigh | 0.35936 | 0.35936 | 0.35936 | 0.0 | 4.62 Comm | 0.069115 | 0.069115 | 0.069115 | 0.0 | 0.89 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.56638 | 0.56638 | 0.56638 | 0.0 | 7.28 Other | | 0.02247 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3295 ave 3295 max 3295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 87292 ave 87292 max 87292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87292 Ave neighs/atom = 21.823 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.126891329968, Press = 199.033258708885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.284 | 6.284 | 6.284 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 107.68319 107.68319 -33.303446 -33.303446 272.74822 272.74822 1089368.4 1089368.4 133.72043 133.72043 11000 112.2198 112.2198 -28.802339 -28.802339 272.81688 272.81688 1285741.5 1285741.5 109.9111 109.9111 Loop time of 4.84031 on 1 procs for 1000 steps with 4000 atoms Performance: 17.850 ns/day, 1.345 hours/ns, 206.598 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1956 | 4.1956 | 4.1956 | 0.0 | 86.68 Neigh | 0.20113 | 0.20113 | 0.20113 | 0.0 | 4.16 Comm | 0.036155 | 0.036155 | 0.036155 | 0.0 | 0.75 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38474 | 0.38474 | 0.38474 | 0.0 | 7.95 Other | | 0.02261 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3095 ave 3095 max 3095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74748 ave 74748 max 74748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74748 Ave neighs/atom = 18.687 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.295486062944, Press = 186.013270216633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.291 | 6.291 | 6.291 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 112.2198 112.2198 -28.802339 -28.802339 272.81688 272.81688 1285741.5 1285741.5 109.9111 109.9111 12000 117.38295 117.38295 -24.175359 -24.175359 273.85415 273.85415 1516369.7 1516369.7 93.692418 93.692418 Loop time of 5.38767 on 1 procs for 1000 steps with 4000 atoms Performance: 16.037 ns/day, 1.497 hours/ns, 185.609 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5843 | 4.5843 | 4.5843 | 0.0 | 85.09 Neigh | 0.19921 | 0.19921 | 0.19921 | 0.0 | 3.70 Comm | 0.047877 | 0.047877 | 0.047877 | 0.0 | 0.89 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.49524 | 0.49524 | 0.49524 | 0.0 | 9.19 Other | | 0.06095 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63402 ave 63402 max 63402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63402 Ave neighs/atom = 15.8505 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.188545942582, Press = 174.142726090777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.298 | 6.298 | 6.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 117.38295 117.38295 -24.175359 -24.175359 273.85415 273.85415 1516369.7 1516369.7 93.692418 93.692418 13000 119.82746 119.82746 -21.098416 -21.098416 272.63066 272.63066 1786797.6 1786797.6 77.281087 77.281087 Loop time of 5.15776 on 1 procs for 1000 steps with 4000 atoms Performance: 16.751 ns/day, 1.433 hours/ns, 193.883 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2911 | 4.2911 | 4.2911 | 0.0 | 83.20 Neigh | 0.28467 | 0.28467 | 0.28467 | 0.0 | 5.52 Comm | 0.086057 | 0.086057 | 0.086057 | 0.0 | 1.67 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.46065 | 0.46065 | 0.46065 | 0.0 | 8.93 Other | | 0.03521 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2789 ave 2789 max 2789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54130 ave 54130 max 54130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54130 Ave neighs/atom = 13.5325 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.085250017787, Press = 163.267943463825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.306 | 6.306 | 6.306 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 119.82746 119.82746 -21.098416 -21.098416 272.63066 272.63066 1786797.6 1786797.6 77.281087 77.281087 14000 124.11669 124.11669 -17.283804 -17.283804 273.54884 273.54884 2105004 2105004 70.901795 70.901795 Loop time of 4.32748 on 1 procs for 1000 steps with 4000 atoms Performance: 19.965 ns/day, 1.202 hours/ns, 231.081 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.553 | 3.553 | 3.553 | 0.0 | 82.10 Neigh | 0.21528 | 0.21528 | 0.21528 | 0.0 | 4.97 Comm | 0.081447 | 0.081447 | 0.081447 | 0.0 | 1.88 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.42474 | 0.42474 | 0.42474 | 0.0 | 9.81 Other | | 0.05297 | | | 1.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2639 ave 2639 max 2639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46184 ave 46184 max 46184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46184 Ave neighs/atom = 11.546 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.040876448758, Press = 153.405208308789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.315 | 6.315 | 6.315 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 124.11669 124.11669 -17.283804 -17.283804 273.54884 273.54884 2105004 2105004 70.901795 70.901795 15000 126.81722 126.81722 -14.627068 -14.627068 273.63357 273.63357 2482932.3 2482932.3 58.628017 58.628017 Loop time of 4.20721 on 1 procs for 1000 steps with 4000 atoms Performance: 20.536 ns/day, 1.169 hours/ns, 237.687 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3861 | 3.3861 | 3.3861 | 0.0 | 80.48 Neigh | 0.19694 | 0.19694 | 0.19694 | 0.0 | 4.68 Comm | 0.070066 | 0.070066 | 0.070066 | 0.0 | 1.67 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.51771 | 0.51771 | 0.51771 | 0.0 | 12.31 Other | | 0.0364 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2496 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38706 ave 38706 max 38706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38706 Ave neighs/atom = 9.6765 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.035602554043, Press = 144.502989128817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.334 | 6.334 | 6.334 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 126.81722 126.81722 -14.627068 -14.627068 273.63357 273.63357 2482932.3 2482932.3 58.628017 58.628017 16000 127.08307 127.08307 -12.72863 -12.72863 270.47521 270.47521 2928089 2928089 49.23063 49.23063 Loop time of 3.86928 on 1 procs for 1000 steps with 4000 atoms Performance: 22.330 ns/day, 1.075 hours/ns, 258.446 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0058 | 3.0058 | 3.0058 | 0.0 | 77.68 Neigh | 0.18027 | 0.18027 | 0.18027 | 0.0 | 4.66 Comm | 0.068269 | 0.068269 | 0.068269 | 0.0 | 1.76 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.59379 | 0.59379 | 0.59379 | 0.0 | 15.35 Other | | 0.02115 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2263 ave 2263 max 2263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32974 ave 32974 max 32974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32974 Ave neighs/atom = 8.2435 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.025017457099, Press = 136.346026252319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.345 | 6.345 | 6.345 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 127.08307 127.08307 -12.72863 -12.72863 270.47521 270.47521 2928089 2928089 49.23063 49.23063 17000 126.49979 126.49979 -10.821328 -10.821328 265.65701 265.65701 3451047.5 3451047.5 41.487779 41.487779 Loop time of 3.49316 on 1 procs for 1000 steps with 4000 atoms Performance: 24.734 ns/day, 0.970 hours/ns, 286.274 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7432 | 2.7432 | 2.7432 | 0.0 | 78.53 Neigh | 0.21311 | 0.21311 | 0.21311 | 0.0 | 6.10 Comm | 0.065621 | 0.065621 | 0.065621 | 0.0 | 1.88 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.43717 | 0.43717 | 0.43717 | 0.0 | 12.51 Other | | 0.03399 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2137 ave 2137 max 2137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28056 ave 28056 max 28056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28056 Ave neighs/atom = 7.014 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.947182768309, Press = 128.867573724265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.356 | 6.356 | 6.356 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 126.49979 126.49979 -10.821328 -10.821328 265.65701 265.65701 3451047.5 3451047.5 41.487779 41.487779 18000 131.27515 131.27515 -9.363833 -9.363833 272.07566 272.07566 4061196.6 4061196.6 36.196787 36.196787 Loop time of 2.36621 on 1 procs for 1000 steps with 4000 atoms Performance: 36.514 ns/day, 0.657 hours/ns, 422.616 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8691 | 1.8691 | 1.8691 | 0.0 | 78.99 Neigh | 0.10504 | 0.10504 | 0.10504 | 0.0 | 4.44 Comm | 0.028848 | 0.028848 | 0.028848 | 0.0 | 1.22 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.34168 | 0.34168 | 0.34168 | 0.0 | 14.44 Other | | 0.02152 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1987 ave 1987 max 1987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24152 ave 24152 max 24152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24152 Ave neighs/atom = 6.038 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.838810132596, Press = 121.987427991304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.381 | 6.381 | 6.381 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 131.27515 131.27515 -9.363833 -9.363833 272.07566 272.07566 4061196.6 4061196.6 36.196787 36.196787 19000 133.0653 133.0653 -7.6898581 -7.6898581 272.30039 272.30039 4784741.3 4784741.3 31.506238 31.506238 Loop time of 2.19623 on 1 procs for 1000 steps with 4000 atoms Performance: 39.340 ns/day, 0.610 hours/ns, 455.325 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6906 | 1.6906 | 1.6906 | 0.0 | 76.98 Neigh | 0.10156 | 0.10156 | 0.10156 | 0.0 | 4.62 Comm | 0.02666 | 0.02666 | 0.02666 | 0.0 | 1.21 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Modify | 0.34256 | 0.34256 | 0.34256 | 0.0 | 15.60 Other | | 0.03482 | | | 1.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1874 ave 1874 max 1874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20436 ave 20436 max 20436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20436 Ave neighs/atom = 5.109 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.842762200897, Press = 115.700355777295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.409 | 6.409 | 6.409 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 133.0653 133.0653 -7.6898581 -7.6898581 272.30039 272.30039 4784741.3 4784741.3 31.506238 31.506238 20000 134.28934 134.28934 -6.7938534 -6.7938534 272.93501 272.93501 5636174.6 5636174.6 26.85224 26.85224 Loop time of 1.93796 on 1 procs for 1000 steps with 4000 atoms Performance: 44.583 ns/day, 0.538 hours/ns, 516.005 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4568 | 1.4568 | 1.4568 | 0.0 | 75.17 Neigh | 0.098437 | 0.098437 | 0.098437 | 0.0 | 5.08 Comm | 0.036059 | 0.036059 | 0.036059 | 0.0 | 1.86 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.31053 | 0.31053 | 0.31053 | 0.0 | 16.02 Other | | 0.03609 | | | 1.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1788 ave 1788 max 1788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17384 ave 17384 max 17384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17384 Ave neighs/atom = 4.346 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.897471856816, Press = 109.919384562112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.425 | 6.425 | 6.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 134.28934 134.28934 -6.7938534 -6.7938534 272.93501 272.93501 5636174.6 5636174.6 26.85224 26.85224 21000 133.65106 133.65106 -5.8932161 -5.8932161 269.95786 269.95786 6635257.7 6635257.7 22.048191 22.048191 Loop time of 1.80988 on 1 procs for 1000 steps with 4000 atoms Performance: 47.738 ns/day, 0.503 hours/ns, 552.523 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.314 | 1.314 | 1.314 | 0.0 | 72.60 Neigh | 0.10232 | 0.10232 | 0.10232 | 0.0 | 5.65 Comm | 0.039579 | 0.039579 | 0.039579 | 0.0 | 2.19 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.3249 | 0.3249 | 0.3249 | 0.0 | 17.95 Other | | 0.029 | | | 1.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1680 ave 1680 max 1680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 3.6575 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.911020307123, Press = 104.588403417652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.458 | 6.458 | 6.458 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 133.65106 133.65106 -5.8932161 -5.8932161 269.95786 269.95786 6635257.7 6635257.7 22.048191 22.048191 22000 135.31673 135.31673 -4.9663667 -4.9663667 271.38715 271.38715 7808362.7 7808362.7 18.983505 18.983505 Loop time of 2.30035 on 1 procs for 1000 steps with 4000 atoms Performance: 37.560 ns/day, 0.639 hours/ns, 434.717 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5885 | 1.5885 | 1.5885 | 0.0 | 69.05 Neigh | 0.15489 | 0.15489 | 0.15489 | 0.0 | 6.73 Comm | 0.02205 | 0.02205 | 0.02205 | 0.0 | 0.96 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.49516 | 0.49516 | 0.49516 | 0.0 | 21.53 Other | | 0.0397 | | | 1.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1568 ave 1568 max 1568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12326 ave 12326 max 12326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12326 Ave neighs/atom = 3.0815 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.894855205949, Press = 99.673831799194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.494 | 6.494 | 6.494 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 135.31673 135.31673 -4.9663667 -4.9663667 271.38715 271.38715 7808362.7 7808362.7 18.983505 18.983505 23000 136.87762 136.87762 -4.2793293 -4.2793293 273.0777 273.0777 9192067.5 9192067.5 16.161294 16.161294 Loop time of 3.74572 on 1 procs for 1000 steps with 4000 atoms Performance: 23.066 ns/day, 1.040 hours/ns, 266.971 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.551 | 2.551 | 2.551 | 0.0 | 68.11 Neigh | 0.23951 | 0.23951 | 0.23951 | 0.0 | 6.39 Comm | 0.05518 | 0.05518 | 0.05518 | 0.0 | 1.47 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.88015 | 0.88015 | 0.88015 | 0.0 | 23.50 Other | | 0.0198 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1519 ave 1519 max 1519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10550 ave 10550 max 10550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10550 Ave neighs/atom = 2.6375 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.900908219677, Press = 95.1381273281124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.535 | 6.535 | 6.535 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 136.87762 136.87762 -4.2793293 -4.2793293 273.0777 273.0777 9192067.5 9192067.5 16.161294 16.161294 24000 138.03775 138.03775 -3.4235251 -3.4235251 273.66644 273.66644 10818770 10818770 13.827078 13.827078 Loop time of 2.99237 on 1 procs for 1000 steps with 4000 atoms Performance: 28.873 ns/day, 0.831 hours/ns, 334.184 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9801 | 1.9801 | 1.9801 | 0.0 | 66.17 Neigh | 0.24006 | 0.24006 | 0.24006 | 0.0 | 8.02 Comm | 0.066145 | 0.066145 | 0.066145 | 0.0 | 2.21 Output | 0.01308 | 0.01308 | 0.01308 | 0.0 | 0.44 Modify | 0.62834 | 0.62834 | 0.62834 | 0.0 | 21.00 Other | | 0.06462 | | | 2.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1419 ave 1419 max 1419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8892 ave 8892 max 8892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8892 Ave neighs/atom = 2.223 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.978351770495, Press = 90.9408757289984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.579 | 6.579 | 6.579 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 138.03775 138.03775 -3.4235251 -3.4235251 273.66644 273.66644 10818770 10818770 13.827078 13.827078 25000 135.97211 135.97211 -2.904501 -2.904501 268.66623 268.66623 12722455 12722455 11.578841 11.578841 Loop time of 2.07661 on 1 procs for 1000 steps with 4000 atoms Performance: 41.606 ns/day, 0.577 hours/ns, 481.555 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4186 | 1.4186 | 1.4186 | 0.0 | 68.31 Neigh | 0.10604 | 0.10604 | 0.10604 | 0.0 | 5.11 Comm | 0.059062 | 0.059062 | 0.059062 | 0.0 | 2.84 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.46216 | 0.46216 | 0.46216 | 0.0 | 22.26 Other | | 0.03069 | | | 1.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7538 ave 7538 max 7538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7538 Ave neighs/atom = 1.8845 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.901501317262, Press = 87.0477680057198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.627 | 6.627 | 6.627 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 135.97211 135.97211 -2.904501 -2.904501 268.66623 268.66623 12722455 12722455 11.578841 11.578841 26000 138.38132 138.38132 -2.4567138 -2.4567138 272.46073 272.46073 14956001 14956001 9.924432 9.924432 Loop time of 1.97517 on 1 procs for 1000 steps with 4000 atoms Performance: 43.743 ns/day, 0.549 hours/ns, 506.286 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2028 | 1.2028 | 1.2028 | 0.0 | 60.89 Neigh | 0.14475 | 0.14475 | 0.14475 | 0.0 | 7.33 Comm | 0.032169 | 0.032169 | 0.032169 | 0.0 | 1.63 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.56217 | 0.56217 | 0.56217 | 0.0 | 28.46 Other | | 0.03321 | | | 1.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1251 ave 1251 max 1251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6308 ave 6308 max 6308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6308 Ave neighs/atom = 1.577 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.870430400095, Press = 83.4344144238437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.68 | 6.68 | 6.68 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 138.38132 138.38132 -2.4567138 -2.4567138 272.46073 272.46073 14956001 14956001 9.924432 9.924432 27000 138.72377 138.72377 -2.242139 -2.242139 272.70811 272.70811 17582538 17582538 8.5559783 8.5559783 Loop time of 1.69093 on 1 procs for 1000 steps with 4000 atoms Performance: 51.096 ns/day, 0.470 hours/ns, 591.390 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0813 | 1.0813 | 1.0813 | 0.0 | 63.94 Neigh | 0.091847 | 0.091847 | 0.091847 | 0.0 | 5.43 Comm | 0.03081 | 0.03081 | 0.03081 | 0.0 | 1.82 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.46796 | 0.46796 | 0.46796 | 0.0 | 27.67 Other | | 0.01894 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1147 ave 1147 max 1147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 1.355 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.879150234082, Press = 80.0766326841877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.768 | 6.768 | 6.768 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 138.72377 138.72377 -2.242139 -2.242139 272.70811 272.70811 17582538 17582538 8.5559783 8.5559783 28000 139.82335 139.82335 -1.9056033 -1.9056033 274.18427 274.18427 20663894 20663894 7.3445662 7.3445662 Loop time of 1.46083 on 1 procs for 1000 steps with 4000 atoms Performance: 59.145 ns/day, 0.406 hours/ns, 684.544 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94164 | 0.94164 | 0.94164 | 0.0 | 64.46 Neigh | 0.10239 | 0.10239 | 0.10239 | 0.0 | 7.01 Comm | 0.023031 | 0.023031 | 0.023031 | 0.0 | 1.58 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.37425 | 0.37425 | 0.37425 | 0.0 | 25.62 Other | | 0.01948 | | | 1.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1047 ave 1047 max 1047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4802 Ave neighs/atom = 1.2005 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.8943377711, Press = 76.9504299373534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.832 | 6.832 | 6.832 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 139.82335 139.82335 -1.9056033 -1.9056033 274.18427 274.18427 20663894 20663894 7.3445662 7.3445662 29000 141.80773 141.80773 -1.6628239 -1.6628239 277.55351 277.55351 24271819 24271819 6.2421985 6.2421985 Loop time of 1.21961 on 1 procs for 1000 steps with 4000 atoms Performance: 70.842 ns/day, 0.339 hours/ns, 819.932 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77091 | 0.77091 | 0.77091 | 0.0 | 63.21 Neigh | 0.097966 | 0.097966 | 0.097966 | 0.0 | 8.03 Comm | 0.017976 | 0.017976 | 0.017976 | 0.0 | 1.47 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.31113 | 0.31113 | 0.31113 | 0.0 | 25.51 Other | | 0.0216 | | | 1.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 976 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4076 ave 4076 max 4076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4076 Ave neighs/atom = 1.019 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.892715376283, Press = 74.0344077832475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.015 | 7.015 | 7.015 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 141.80773 141.80773 -1.6628239 -1.6628239 277.55351 277.55351 24271819 24271819 6.2421985 6.2421985 30000 138.79715 138.79715 -1.6315236 -1.6315236 271.6688 271.6688 28510284 28510284 5.2313477 5.2313477 Loop time of 1.71026 on 1 procs for 1000 steps with 4000 atoms Performance: 50.519 ns/day, 0.475 hours/ns, 584.706 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0496 | 1.0496 | 1.0496 | 0.0 | 61.37 Neigh | 0.11443 | 0.11443 | 0.11443 | 0.0 | 6.69 Comm | 0.029087 | 0.029087 | 0.029087 | 0.0 | 1.70 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.4844 | 0.4844 | 0.4844 | 0.0 | 28.32 Other | | 0.03268 | | | 1.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 926 ave 926 max 926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3450 ave 3450 max 3450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3450 Ave neighs/atom = 0.8625 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.89827400422, Press = 71.3120787650048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.055 | 7.055 | 7.055 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 138.79715 138.79715 -1.6315236 -1.6315236 271.6688 271.6688 28510284 28510284 5.2313477 5.2313477 31000 140.68373 140.68373 -1.0068612 -1.0068612 274.11005 274.11005 33477152 33477152 4.5225061 4.5225061 Loop time of 1.73271 on 1 procs for 1000 steps with 4000 atoms Performance: 49.864 ns/day, 0.481 hours/ns, 577.132 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1022 | 1.1022 | 1.1022 | 0.0 | 63.61 Neigh | 0.11184 | 0.11184 | 0.11184 | 0.0 | 6.45 Comm | 0.028686 | 0.028686 | 0.028686 | 0.0 | 1.66 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.45784 | 0.45784 | 0.45784 | 0.0 | 26.42 Other | | 0.03215 | | | 1.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 883 ave 883 max 883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2904 Ave neighs/atom = 0.726 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.904815692333, Press = 68.7664250747206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.185 | 7.185 | 7.185 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 140.68373 140.68373 -1.0068612 -1.0068612 274.11005 274.11005 33477152 33477152 4.5225061 4.5225061 32000 140.58571 140.58571 -1.0007878 -1.0007878 273.90867 273.90867 39291014 39291014 3.8299755 3.8299755 Loop time of 1.72809 on 1 procs for 1000 steps with 4000 atoms Performance: 49.997 ns/day, 0.480 hours/ns, 578.675 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94828 | 0.94828 | 0.94828 | 0.0 | 54.87 Neigh | 0.21852 | 0.21852 | 0.21852 | 0.0 | 12.65 Comm | 0.017868 | 0.017868 | 0.017868 | 0.0 | 1.03 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.49469 | 0.49469 | 0.49469 | 0.0 | 28.63 Other | | 0.04869 | | | 2.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 841 ave 841 max 841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2406 ave 2406 max 2406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2406 Ave neighs/atom = 0.6015 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.896442069551, Press = 66.3815781681318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.328 | 7.328 | 7.328 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 140.58571 140.58571 -1.0007878 -1.0007878 273.90867 273.90867 39291014 39291014 3.8299755 3.8299755 33000 140.34695 140.34695 -0.84293902 -0.84293902 273.14142 273.14142 46106837 46106837 3.2485489 3.2485489 Loop time of 1.60211 on 1 procs for 1000 steps with 4000 atoms Performance: 53.929 ns/day, 0.445 hours/ns, 624.178 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94315 | 0.94315 | 0.94315 | 0.0 | 58.87 Neigh | 0.15658 | 0.15658 | 0.15658 | 0.0 | 9.77 Comm | 0.040772 | 0.040772 | 0.040772 | 0.0 | 2.54 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.44308 | 0.44308 | 0.44308 | 0.0 | 27.66 Other | | 0.01847 | | | 1.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 795 ave 795 max 795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2042 ave 2042 max 2042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2042 Ave neighs/atom = 0.5105 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.896388686197, Press = 64.1450048752167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.485 | 7.485 | 7.485 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 140.34695 140.34695 -0.84293902 -0.84293902 273.14142 273.14142 46106837 46106837 3.2485489 3.2485489 34000 142.86203 142.86203 -0.77045473 -0.77045473 277.86679 277.86679 54091358 54091358 2.8180892 2.8180892 Loop time of 1.60692 on 1 procs for 1000 steps with 4000 atoms Performance: 53.767 ns/day, 0.446 hours/ns, 622.308 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86825 | 0.86825 | 0.86825 | 0.0 | 54.03 Neigh | 0.16994 | 0.16994 | 0.16994 | 0.0 | 10.58 Comm | 0.02894 | 0.02894 | 0.02894 | 0.0 | 1.80 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.52153 | 0.52153 | 0.52153 | 0.0 | 32.46 Other | | 0.01823 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 759 ave 759 max 759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1798 ave 1798 max 1798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1798 Ave neighs/atom = 0.4495 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.912425622855, Press = 62.0442643996831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.715 | 7.715 | 7.715 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 142.86203 142.86203 -0.77045473 -0.77045473 277.86679 277.86679 54091358 54091358 2.8180892 2.8180892 35000 139.84718 139.84718 -0.76406112 -0.76406112 272.02198 272.02198 63426263 63426263 2.3720766 2.3720766 Loop time of 2.48977 on 1 procs for 1000 steps with 4000 atoms Performance: 34.702 ns/day, 0.692 hours/ns, 401.644 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2969 | 1.2969 | 1.2969 | 0.0 | 52.09 Neigh | 0.14832 | 0.14832 | 0.14832 | 0.0 | 5.96 Comm | 0.053409 | 0.053409 | 0.053409 | 0.0 | 2.15 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.90765 | 0.90765 | 0.90765 | 0.0 | 36.46 Other | | 0.08343 | | | 3.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 714 ave 714 max 714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1526 ave 1526 max 1526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1526 Ave neighs/atom = 0.3815 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.907931671106, Press = 60.0681336619087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.973 | 7.973 | 7.973 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 139.84718 139.84718 -0.76406112 -0.76406112 272.02198 272.02198 63426263 63426263 2.3720766 2.3720766 36000 138.07211 138.07211 -0.53835915 -0.53835915 268.15134 268.15134 74353491 74353491 1.9916637 1.9916637 Loop time of 2.331 on 1 procs for 1000 steps with 4000 atoms Performance: 37.066 ns/day, 0.648 hours/ns, 429.000 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0721 | 1.0721 | 1.0721 | 0.0 | 45.99 Neigh | 0.31673 | 0.31673 | 0.31673 | 0.0 | 13.59 Comm | 0.033241 | 0.033241 | 0.033241 | 0.0 | 1.43 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.79712 | 0.79712 | 0.79712 | 0.0 | 34.20 Other | | 0.1117 | | | 4.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 671 ave 671 max 671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1346 ave 1346 max 1346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1346 Ave neighs/atom = 0.3365 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.890811578706, Press = 58.2070644392051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.185 | 8.185 | 8.185 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 138.07211 138.07211 -0.53835915 -0.53835915 268.15134 268.15134 74353491 74353491 1.9916637 1.9916637 37000 140.82036 140.82036 -0.40742905 -0.40742905 273.21473 273.21473 87116467 87116467 1.7358285 1.7358285 Loop time of 2.33015 on 1 procs for 1000 steps with 4000 atoms Performance: 37.079 ns/day, 0.647 hours/ns, 429.157 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1489 | 1.1489 | 1.1489 | 0.0 | 49.31 Neigh | 0.34152 | 0.34152 | 0.34152 | 0.0 | 14.66 Comm | 0.052922 | 0.052922 | 0.052922 | 0.0 | 2.27 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.71253 | 0.71253 | 0.71253 | 0.0 | 30.58 Other | | 0.07418 | | | 3.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 643 ave 643 max 643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1132 ave 1132 max 1132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1132 Ave neighs/atom = 0.283 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.881424006816, Press = 56.451899880889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.492 | 8.492 | 8.492 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 140.82036 140.82036 -0.40742905 -0.40742905 273.21473 273.21473 87116467 87116467 1.7358285 1.7358285 38000 140.67232 140.67232 -0.44043425 -0.44043425 272.99219 272.99219 1.0209128e+08 1.0209128e+08 1.4754436 1.4754436 Loop time of 1.65204 on 1 procs for 1000 steps with 4000 atoms Performance: 52.299 ns/day, 0.459 hours/ns, 605.312 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82094 | 0.82094 | 0.82094 | 0.0 | 49.69 Neigh | 0.27079 | 0.27079 | 0.27079 | 0.0 | 16.39 Comm | 0.026547 | 0.026547 | 0.026547 | 0.0 | 1.61 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.50281 | 0.50281 | 0.50281 | 0.0 | 30.44 Other | | 0.0309 | | | 1.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 616 ave 616 max 616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1014 ave 1014 max 1014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014 Ave neighs/atom = 0.2535 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.889103040655, Press = 54.7946660652633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.921 | 8.921 | 8.921 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 140.67232 140.67232 -0.44043425 -0.44043425 272.99219 272.99219 1.0209128e+08 1.0209128e+08 1.4754436 1.4754436 39000 140.93386 140.93386 -0.33018177 -0.33018177 273.28487 273.28487 1.1960424e+08 1.1960424e+08 1.2601537 1.2601537 Loop time of 1.54789 on 1 procs for 1000 steps with 4000 atoms Performance: 55.818 ns/day, 0.430 hours/ns, 646.040 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68072 | 0.68072 | 0.68072 | 0.0 | 43.98 Neigh | 0.23766 | 0.23766 | 0.23766 | 0.0 | 15.35 Comm | 0.013044 | 0.013044 | 0.013044 | 0.0 | 0.84 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.58352 | 0.58352 | 0.58352 | 0.0 | 37.70 Other | | 0.0329 | | | 2.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 570 ave 570 max 570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 850 ave 850 max 850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850 Ave neighs/atom = 0.2125 Neighbor list builds = 46 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.90707761487, Press = 53.2277881892928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.3 | 9.3 | 9.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 140.93386 140.93386 -0.33018177 -0.33018177 273.28487 273.28487 1.1960424e+08 1.1960424e+08 1.2601537 1.2601537 40000 138.32679 138.32679 -0.24460349 -0.24460349 268.07576 268.07576 1.4005996e+08 1.4005996e+08 1.0575302 1.0575302 Loop time of 1.56532 on 1 procs for 1000 steps with 4000 atoms Performance: 55.196 ns/day, 0.435 hours/ns, 638.848 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68613 | 0.68613 | 0.68613 | 0.0 | 43.83 Neigh | 0.30516 | 0.30516 | 0.30516 | 0.0 | 19.50 Comm | 0.039042 | 0.039042 | 0.039042 | 0.0 | 2.49 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.51782 | 0.51782 | 0.51782 | 0.0 | 33.08 Other | | 0.01711 | | | 1.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716 ave 716 max 716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716 Ave neighs/atom = 0.179 Neighbor list builds = 49 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.885779915287, Press = 51.7444317676557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.933 | 9.933 | 9.933 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 138.32679 138.32679 -0.24460349 -0.24460349 268.07576 268.07576 1.4005996e+08 1.4005996e+08 1.0575302 1.0575302 41000 140.63663 140.63663 -0.27759518 -0.27759518 272.60813 272.60813 1.6388146e+08 1.6388146e+08 0.91642202 0.91642202 Loop time of 1.77913 on 1 procs for 1000 steps with 4000 atoms Performance: 48.563 ns/day, 0.494 hours/ns, 562.071 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79084 | 0.79084 | 0.79084 | 0.0 | 44.45 Neigh | 0.34427 | 0.34427 | 0.34427 | 0.0 | 19.35 Comm | 0.023891 | 0.023891 | 0.023891 | 0.0 | 1.34 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.57653 | 0.57653 | 0.57653 | 0.0 | 32.40 Other | | 0.04355 | | | 2.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 501 ave 501 max 501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 598 ave 598 max 598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 598 Ave neighs/atom = 0.1495 Neighbor list builds = 52 Dangerous builds = 0 if "${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 163881455.618544 A^3 has become larger than 146059083.903987 A^3. Aborting calculation. Total wall time: 0:03:37