# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.164724573493004*${_u_distance} variable latticeconst_converted equal 6.164724573493004*1 lattice fcc ${latticeconst_converted} lattice fcc 6.164724573493 Lattice spacing in x,y,z = 6.16472 6.16472 6.16472 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (61.6472 61.6472 61.6472) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000457048 secs variable mass_converted equal 131.293*${_u_mass} variable mass_converted equal 131.293*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Xe__MO_648694198005_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Xe mass 1 ${mass_converted} mass 1 131.293 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 234283.138936338 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 234283.138936338/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 234283.138936338/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 234283.138936338/(1*1*${_u_distance}) variable V0_metal equal 234283.138936338/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 234283.138936338*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 234283.138936338 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.8 ghost atom cutoff = 12.8 binsize = 6.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -486.15443 -486.15443 -617.01053 -617.01053 253.15 253.15 234283.14 234283.14 596.5846 596.5846 1000 -329.46535 -329.46535 -452.44611 -452.44611 237.91462 237.91462 287787.76 287787.76 455.39011 455.39011 Loop time of 26.1127 on 1 procs for 1000 steps with 4000 atoms Performance: 3.309 ns/day, 7.254 hours/ns, 38.296 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.25 | 25.25 | 25.25 | 0.0 | 96.70 Neigh | 0.29531 | 0.29531 | 0.29531 | 0.0 | 1.13 Comm | 0.069049 | 0.069049 | 0.069049 | 0.0 | 0.26 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.43812 | 0.43812 | 0.43812 | 0.0 | 1.68 Other | | 0.05969 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6400 ave 6400 max 6400 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: 504690 ave 504690 max 504690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 504690 Ave neighs/atom = 126.172 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -329.46535 -329.46535 -452.44611 -452.44611 237.91462 237.91462 287787.76 287787.76 455.39011 455.39011 2000 -238.23377 -238.23377 -369.41858 -369.41858 253.7859 253.7859 341146.78 341146.78 143.54963 143.54963 Loop time of 23.5444 on 1 procs for 1000 steps with 4000 atoms Performance: 3.670 ns/day, 6.540 hours/ns, 42.473 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.366 | 22.366 | 22.366 | 0.0 | 95.00 Neigh | 0.36553 | 0.36553 | 0.36553 | 0.0 | 1.55 Comm | 0.1828 | 0.1828 | 0.1828 | 0.0 | 0.78 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.5705 | 0.5705 | 0.5705 | 0.0 | 2.42 Other | | 0.05912 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 410324 ave 410324 max 410324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410324 Ave neighs/atom = 102.581 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -238.23377 -238.23377 -369.41858 -369.41858 253.7859 253.7859 341146.78 341146.78 143.54963 143.54963 3000 -197.64055 -197.64055 -329.47979 -329.47979 255.05196 255.05196 377993.75 377993.75 86.439772 86.439772 Loop time of 20.3132 on 1 procs for 1000 steps with 4000 atoms Performance: 4.253 ns/day, 5.643 hours/ns, 49.229 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.564 | 19.564 | 19.564 | 0.0 | 96.31 Neigh | 0.21387 | 0.21387 | 0.21387 | 0.0 | 1.05 Comm | 0.082142 | 0.082142 | 0.082142 | 0.0 | 0.40 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.39365 | 0.39365 | 0.39365 | 0.0 | 1.94 Other | | 0.05899 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6001 ave 6001 max 6001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371422 ave 371422 max 371422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371422 Ave neighs/atom = 92.8555 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.486 | 5.486 | 5.486 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -197.64055 -197.64055 -329.47979 -329.47979 255.05196 255.05196 377993.75 377993.75 86.439772 86.439772 4000 -175.59251 -175.59251 -306.20085 -306.20085 252.67068 252.67068 404928.87 404928.87 41.061664 41.061664 Loop time of 18.0205 on 1 procs for 1000 steps with 4000 atoms Performance: 4.795 ns/day, 5.006 hours/ns, 55.492 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.391 | 17.391 | 17.391 | 0.0 | 96.51 Neigh | 0.16231 | 0.16231 | 0.16231 | 0.0 | 0.90 Comm | 0.080211 | 0.080211 | 0.080211 | 0.0 | 0.45 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.34326 | 0.34326 | 0.34326 | 0.0 | 1.90 Other | | 0.04395 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 346412 ave 346412 max 346412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346412 Ave neighs/atom = 86.603 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.486 | 5.486 | 5.486 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -175.59251 -175.59251 -306.20085 -306.20085 252.67068 252.67068 404928.87 404928.87 41.061664 41.061664 5000 -165.49914 -165.49914 -295.53549 -295.53549 251.56414 251.56414 420667.9 420667.9 13.385291 13.385291 Loop time of 16.0291 on 1 procs for 1000 steps with 4000 atoms Performance: 5.390 ns/day, 4.453 hours/ns, 62.386 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.301 | 15.301 | 15.301 | 0.0 | 95.45 Neigh | 0.18432 | 0.18432 | 0.18432 | 0.0 | 1.15 Comm | 0.079057 | 0.079057 | 0.079057 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4383 | 0.4383 | 0.4383 | 0.0 | 2.73 Other | | 0.02681 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5747 ave 5747 max 5747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332388 ave 332388 max 332388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332388 Ave neighs/atom = 83.097 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.002454211453, Press = 11.9707558147861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.486 | 5.486 | 5.486 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -165.49914 -165.49914 -295.53549 -295.53549 251.56414 251.56414 420667.9 420667.9 13.385291 13.385291 6000 -149.01966 -149.01966 -281.81397 -281.81397 256.89961 256.89961 441056.63 441056.63 -2.0150387 -2.0150387 Loop time of 16.9672 on 1 procs for 1000 steps with 4000 atoms Performance: 5.092 ns/day, 4.713 hours/ns, 58.937 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.184 | 16.184 | 16.184 | 0.0 | 95.38 Neigh | 0.20318 | 0.20318 | 0.20318 | 0.0 | 1.20 Comm | 0.13152 | 0.13152 | 0.13152 | 0.0 | 0.78 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35943 | 0.35943 | 0.35943 | 0.0 | 2.12 Other | | 0.08899 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5698 ave 5698 max 5698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316036 ave 316036 max 316036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316036 Ave neighs/atom = 79.009 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.152693228993, Press = 24.0559398678256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.486 | 5.486 | 5.486 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -149.01966 -149.01966 -281.81397 -281.81397 256.89961 256.89961 441056.63 441056.63 -2.0150387 -2.0150387 7000 -142.31566 -142.31566 -274.05336 -274.05336 254.85552 254.85552 455967.65 455967.65 9.88305 9.88305 Loop time of 15.636 on 1 procs for 1000 steps with 4000 atoms Performance: 5.526 ns/day, 4.343 hours/ns, 63.955 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.863 | 14.863 | 14.863 | 0.0 | 95.06 Neigh | 0.19116 | 0.19116 | 0.19116 | 0.0 | 1.22 Comm | 0.060357 | 0.060357 | 0.060357 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45195 | 0.45195 | 0.45195 | 0.0 | 2.89 Other | | 0.06919 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5604 ave 5604 max 5604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307304 ave 307304 max 307304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307304 Ave neighs/atom = 76.826 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.250438946934, Press = 20.1538555811971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.49 | 5.49 | 5.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -142.31566 -142.31566 -274.05336 -274.05336 254.85552 254.85552 455967.65 455967.65 9.88305 9.88305 8000 -136.98913 -136.98913 -265.03859 -265.03859 247.72037 247.72037 470434.02 470434.02 11.00089 11.00089 Loop time of 14.8939 on 1 procs for 1000 steps with 4000 atoms Performance: 5.801 ns/day, 4.137 hours/ns, 67.141 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.213 | 14.213 | 14.213 | 0.0 | 95.43 Neigh | 0.14225 | 0.14225 | 0.14225 | 0.0 | 0.96 Comm | 0.09784 | 0.09784 | 0.09784 | 0.0 | 0.66 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36156 | 0.36156 | 0.36156 | 0.0 | 2.43 Other | | 0.07891 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5488 ave 5488 max 5488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296588 ave 296588 max 296588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296588 Ave neighs/atom = 74.147 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.124779338606, Press = 16.9783948567728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.49 | 5.49 | 5.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -136.98913 -136.98913 -265.03859 -265.03859 247.72037 247.72037 470434.02 470434.02 11.00089 11.00089 9000 -127.45644 -127.45644 -257.44465 -257.44465 251.471 251.471 485964.69 485964.69 -13.595826 -13.595826 Loop time of 15.2151 on 1 procs for 1000 steps with 4000 atoms Performance: 5.679 ns/day, 4.226 hours/ns, 65.724 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.495 | 14.495 | 14.495 | 0.0 | 95.27 Neigh | 0.16948 | 0.16948 | 0.16948 | 0.0 | 1.11 Comm | 0.12974 | 0.12974 | 0.12974 | 0.0 | 0.85 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38229 | 0.38229 | 0.38229 | 0.0 | 2.51 Other | | 0.03874 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288962 ave 288962 max 288962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288962 Ave neighs/atom = 72.2405 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.088623113323, Press = 15.2167447862842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.49 | 5.49 | 5.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -127.45644 -127.45644 -257.44465 -257.44465 251.471 251.471 485964.69 485964.69 -13.595826 -13.595826 10000 -119.66673 -119.66673 -248.04189 -248.04189 248.35044 248.35044 503342.57 503342.57 -0.79612856 -0.79612856 Loop time of 14.534 on 1 procs for 1000 steps with 4000 atoms Performance: 5.945 ns/day, 4.037 hours/ns, 68.804 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.641 | 13.641 | 13.641 | 0.0 | 93.86 Neigh | 0.18105 | 0.18105 | 0.18105 | 0.0 | 1.25 Comm | 0.056561 | 0.056561 | 0.056561 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.56028 | 0.56028 | 0.56028 | 0.0 | 3.85 Other | | 0.09499 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5361 ave 5361 max 5361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279444 ave 279444 max 279444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279444 Ave neighs/atom = 69.861 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.077847483618, Press = 14.3428221828624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.49 | 5.49 | 5.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -119.66673 -119.66673 -248.04189 -248.04189 248.35044 248.35044 503342.57 503342.57 -0.79612856 -0.79612856 11000 -112.2908 -112.2908 -245.51535 -245.51535 257.73193 257.73193 510140.98 510140.98 1.4420734 1.4420734 Loop time of 14.6232 on 1 procs for 1000 steps with 4000 atoms Performance: 5.908 ns/day, 4.062 hours/ns, 68.385 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.036 | 14.036 | 14.036 | 0.0 | 95.98 Neigh | 0.12961 | 0.12961 | 0.12961 | 0.0 | 0.89 Comm | 0.076675 | 0.076675 | 0.076675 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32231 | 0.32231 | 0.32231 | 0.0 | 2.20 Other | | 0.05871 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5286 ave 5286 max 5286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276006 ave 276006 max 276006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276006 Ave neighs/atom = 69.0015 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.132794025169, Press = 12.6650301276043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.49 | 5.49 | 5.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -112.2908 -112.2908 -245.51535 -245.51535 257.73193 257.73193 510140.98 510140.98 1.4420734 1.4420734 12000 -113.40713 -113.40713 -242.21158 -242.21158 249.18094 249.18094 521144.98 521144.98 2.0969525 2.0969525 Loop time of 14.8342 on 1 procs for 1000 steps with 4000 atoms Performance: 5.824 ns/day, 4.121 hours/ns, 67.412 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.111 | 14.111 | 14.111 | 0.0 | 95.13 Neigh | 0.14904 | 0.14904 | 0.14904 | 0.0 | 1.00 Comm | 0.071741 | 0.071741 | 0.071741 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.46332 | 0.46332 | 0.46332 | 0.0 | 3.12 Other | | 0.03861 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5209 ave 5209 max 5209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270538 ave 270538 max 270538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270538 Ave neighs/atom = 67.6345 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.116804959846, Press = 11.8556855090708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.49 | 5.49 | 5.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -113.40713 -113.40713 -242.21158 -242.21158 249.18094 249.18094 521144.98 521144.98 2.0969525 2.0969525 13000 -106.25829 -106.25829 -237.28062 -237.28062 253.47159 253.47159 535227.29 535227.29 6.0506629 6.0506629 Loop time of 13.7413 on 1 procs for 1000 steps with 4000 atoms Performance: 6.288 ns/day, 3.817 hours/ns, 72.773 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.993 | 12.993 | 12.993 | 0.0 | 94.55 Neigh | 0.14078 | 0.14078 | 0.14078 | 0.0 | 1.02 Comm | 0.1556 | 0.1556 | 0.1556 | 0.0 | 1.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41391 | 0.41391 | 0.41391 | 0.0 | 3.01 Other | | 0.03835 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5113 ave 5113 max 5113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262318 ave 262318 max 262318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262318 Ave neighs/atom = 65.5795 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.979778523986, Press = 10.6538511441908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.49 | 5.49 | 5.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -106.25829 -106.25829 -237.28062 -237.28062 253.47159 253.47159 535227.29 535227.29 6.0506629 6.0506629 14000 -103.97024 -103.97024 -232.88069 -232.88069 249.38601 249.38601 547278.35 547278.35 3.5075812 3.5075812 Loop time of 13.2756 on 1 procs for 1000 steps with 4000 atoms Performance: 6.508 ns/day, 3.688 hours/ns, 75.326 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.666 | 12.666 | 12.666 | 0.0 | 95.41 Neigh | 0.14309 | 0.14309 | 0.14309 | 0.0 | 1.08 Comm | 0.075355 | 0.075355 | 0.075355 | 0.0 | 0.57 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33284 | 0.33284 | 0.33284 | 0.0 | 2.51 Other | | 0.05816 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 257514 ave 257514 max 257514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257514 Ave neighs/atom = 64.3785 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.968000058264, Press = 10.1857026091972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.49 | 5.49 | 5.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -103.97024 -103.97024 -232.88069 -232.88069 249.38601 249.38601 547278.35 547278.35 3.5075812 3.5075812 15000 -100.78407 -100.78407 -231.03043 -231.03043 251.97043 251.97043 551868.56 551868.56 31.226291 31.226291 Loop time of 12.9878 on 1 procs for 1000 steps with 4000 atoms Performance: 6.652 ns/day, 3.608 hours/ns, 76.995 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.406 | 12.406 | 12.406 | 0.0 | 95.52 Neigh | 0.14062 | 0.14062 | 0.14062 | 0.0 | 1.08 Comm | 0.074698 | 0.074698 | 0.074698 | 0.0 | 0.58 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34842 | 0.34842 | 0.34842 | 0.0 | 2.68 Other | | 0.01821 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255986 ave 255986 max 255986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255986 Ave neighs/atom = 63.9965 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.872490384358, Press = 9.16435404187172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.49 | 5.49 | 5.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -100.78407 -100.78407 -231.03043 -231.03043 251.97043 251.97043 551868.56 551868.56 31.226291 31.226291 16000 -95.518376 -95.518376 -224.29795 -224.29795 249.13281 249.13281 569625.74 569625.74 11.145562 11.145562 Loop time of 12.3517 on 1 procs for 1000 steps with 4000 atoms Performance: 6.995 ns/day, 3.431 hours/ns, 80.960 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.653 | 11.653 | 11.653 | 0.0 | 94.35 Neigh | 0.17354 | 0.17354 | 0.17354 | 0.0 | 1.40 Comm | 0.075465 | 0.075465 | 0.075465 | 0.0 | 0.61 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41084 | 0.41084 | 0.41084 | 0.0 | 3.33 Other | | 0.03852 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5016 ave 5016 max 5016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248194 ave 248194 max 248194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248194 Ave neighs/atom = 62.0485 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.758693077161, Press = 8.85549541404661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.49 | 5.49 | 5.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -95.518376 -95.518376 -224.29795 -224.29795 249.13281 249.13281 569625.74 569625.74 11.145562 11.145562 17000 -87.12256 -87.12256 -217.3638 -217.3638 251.9605 251.9605 593102.8 593102.8 1.8056689 1.8056689 Loop time of 10.9248 on 1 procs for 1000 steps with 4000 atoms Performance: 7.909 ns/day, 3.035 hours/ns, 91.535 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.343 | 10.343 | 10.343 | 0.0 | 94.68 Neigh | 0.12955 | 0.12955 | 0.12955 | 0.0 | 1.19 Comm | 0.073936 | 0.073936 | 0.073936 | 0.0 | 0.68 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34005 | 0.34005 | 0.34005 | 0.0 | 3.11 Other | | 0.03815 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4890 ave 4890 max 4890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240248 ave 240248 max 240248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240248 Ave neighs/atom = 60.062 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.862202308858, Press = 9.09287101677957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.494 | 5.494 | 5.494 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -87.12256 -87.12256 -217.3638 -217.3638 251.9605 251.9605 593102.8 593102.8 1.8056689 1.8056689 18000 -81.939078 -81.939078 -213.61487 -213.61487 254.73576 254.73576 607162.35 607162.35 11.746204 11.746204 Loop time of 11.3265 on 1 procs for 1000 steps with 4000 atoms Performance: 7.628 ns/day, 3.146 hours/ns, 88.288 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.738 | 10.738 | 10.738 | 0.0 | 94.81 Neigh | 0.10353 | 0.10353 | 0.10353 | 0.0 | 0.91 Comm | 0.074328 | 0.074328 | 0.074328 | 0.0 | 0.66 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39188 | 0.39188 | 0.39188 | 0.0 | 3.46 Other | | 0.01833 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 234800 ave 234800 max 234800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234800 Ave neighs/atom = 58.7 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.836740627419, Press = 8.71890110929102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.494 | 5.494 | 5.494 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -81.939078 -81.939078 -213.61487 -213.61487 254.73576 254.73576 607162.35 607162.35 11.746204 11.746204 19000 -75.409152 -75.409152 -206.424 -206.424 253.45711 253.45711 629549.28 629549.28 14.453423 14.453423 Loop time of 9.62738 on 1 procs for 1000 steps with 4000 atoms Performance: 8.974 ns/day, 2.674 hours/ns, 103.870 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1043 | 9.1043 | 9.1043 | 0.0 | 94.57 Neigh | 0.10843 | 0.10843 | 0.10843 | 0.0 | 1.13 Comm | 0.09386 | 0.09386 | 0.09386 | 0.0 | 0.97 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28228 | 0.28228 | 0.28228 | 0.0 | 2.93 Other | | 0.03846 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4776 ave 4776 max 4776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226998 ave 226998 max 226998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226998 Ave neighs/atom = 56.7495 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.90057448497, Press = 8.62296036642835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.494 | 5.494 | 5.494 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -75.409152 -75.409152 -206.424 -206.424 253.45711 253.45711 629549.28 629549.28 14.453423 14.453423 20000 -67.796562 -67.796562 -198.63685 -198.63685 253.11941 253.11941 658192.71 658192.71 17.260608 17.260608 Loop time of 9.17149 on 1 procs for 1000 steps with 4000 atoms Performance: 9.420 ns/day, 2.548 hours/ns, 109.034 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6594 | 8.6594 | 8.6594 | 0.0 | 94.42 Neigh | 0.1015 | 0.1015 | 0.1015 | 0.0 | 1.11 Comm | 0.052611 | 0.052611 | 0.052611 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30014 | 0.30014 | 0.30014 | 0.0 | 3.27 Other | | 0.05781 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749 ave 4749 max 4749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217650 ave 217650 max 217650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217650 Ave neighs/atom = 54.4125 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.807982153149, Press = 8.88506400879083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.494 | 5.494 | 5.494 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -67.796562 -67.796562 -198.63685 -198.63685 253.11941 253.11941 658192.71 658192.71 17.260608 17.260608 21000 -62.552436 -62.552436 -192.09926 -192.09926 250.61712 250.61712 691226.46 691226.46 12.309157 12.309157 Loop time of 9.05848 on 1 procs for 1000 steps with 4000 atoms Performance: 9.538 ns/day, 2.516 hours/ns, 110.394 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5967 | 8.5967 | 8.5967 | 0.0 | 94.90 Neigh | 0.10296 | 0.10296 | 0.10296 | 0.0 | 1.14 Comm | 0.037595 | 0.037595 | 0.037595 | 0.0 | 0.42 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28218 | 0.28218 | 0.28218 | 0.0 | 3.12 Other | | 0.039 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4641 ave 4641 max 4641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 208216 ave 208216 max 208216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208216 Ave neighs/atom = 52.054 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.875106499863, Press = 9.27086496548846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.494 | 5.494 | 5.494 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -62.552436 -62.552436 -192.09926 -192.09926 250.61712 250.61712 691226.46 691226.46 12.309157 12.309157 22000 -55.07011 -55.07011 -185.60943 -185.60943 252.53716 252.53716 726526.32 726526.32 19.884888 19.884888 Loop time of 8.69064 on 1 procs for 1000 steps with 4000 atoms Performance: 9.942 ns/day, 2.414 hours/ns, 115.066 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9971 | 7.9971 | 7.9971 | 0.0 | 92.02 Neigh | 0.16124 | 0.16124 | 0.16124 | 0.0 | 1.86 Comm | 0.052651 | 0.052651 | 0.052651 | 0.0 | 0.61 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38096 | 0.38096 | 0.38096 | 0.0 | 4.38 Other | | 0.09865 | | | 1.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4583 ave 4583 max 4583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 200358 ave 200358 max 200358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200358 Ave neighs/atom = 50.0895 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.877802206883, Press = 9.59213260851585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.498 | 5.498 | 5.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -55.07011 -55.07011 -185.60943 -185.60943 252.53716 252.53716 726526.32 726526.32 19.884888 19.884888 23000 -45.64215 -45.64215 -176.21646 -176.21646 252.60485 252.60485 776112.64 776112.64 26.68248 26.68248 Loop time of 8.38174 on 1 procs for 1000 steps with 4000 atoms Performance: 10.308 ns/day, 2.328 hours/ns, 119.307 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.823 | 7.823 | 7.823 | 0.0 | 93.33 Neigh | 0.12604 | 0.12604 | 0.12604 | 0.0 | 1.50 Comm | 0.093947 | 0.093947 | 0.093947 | 0.0 | 1.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30057 | 0.30057 | 0.30057 | 0.0 | 3.59 Other | | 0.03816 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4433 ave 4433 max 4433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 188116 ave 188116 max 188116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188116 Ave neighs/atom = 47.029 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.957276276202, Press = 10.2872329261681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.498 | 5.498 | 5.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -45.64215 -45.64215 -176.21646 -176.21646 252.60485 252.60485 776112.64 776112.64 26.68248 26.68248 24000 -39.14129 -39.14129 -170.15981 -170.15981 253.46422 253.46422 816739.97 816739.97 15.330643 15.330643 Loop time of 7.95367 on 1 procs for 1000 steps with 4000 atoms Performance: 10.863 ns/day, 2.209 hours/ns, 125.728 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5015 | 7.5015 | 7.5015 | 0.0 | 94.32 Neigh | 0.11561 | 0.11561 | 0.11561 | 0.0 | 1.45 Comm | 0.05137 | 0.05137 | 0.05137 | 0.0 | 0.65 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24717 | 0.24717 | 0.24717 | 0.0 | 3.11 Other | | 0.03798 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180486 ave 180486 max 180486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180486 Ave neighs/atom = 45.1215 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.933520966644, Press = 10.5066104997565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.498 | 5.498 | 5.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -39.14129 -39.14129 -170.15981 -170.15981 253.46422 253.46422 816739.97 816739.97 15.330643 15.330643 25000 -30.163105 -30.163105 -161.8335 -161.8335 254.7253 254.7253 865347.51 865347.51 15.763242 15.763242 Loop time of 7.6784 on 1 procs for 1000 steps with 4000 atoms Performance: 11.252 ns/day, 2.133 hours/ns, 130.235 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0918 | 7.0918 | 7.0918 | 0.0 | 92.36 Neigh | 0.13502 | 0.13502 | 0.13502 | 0.0 | 1.76 Comm | 0.050805 | 0.050805 | 0.050805 | 0.0 | 0.66 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.38269 | 0.38269 | 0.38269 | 0.0 | 4.98 Other | | 0.01798 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172048 ave 172048 max 172048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172048 Ave neighs/atom = 43.012 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.960076367469, Press = 10.7581865642742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.498 | 5.498 | 5.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -30.163105 -30.163105 -161.8335 -161.8335 254.7253 254.7253 865347.51 865347.51 15.763242 15.763242 26000 -23.064595 -23.064595 -153.40268 -153.40268 252.14787 252.14787 933072.9 933072.9 19.851739 19.851739 Loop time of 6.20042 on 1 procs for 1000 steps with 4000 atoms Performance: 13.935 ns/day, 1.722 hours/ns, 161.279 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6744 | 5.6744 | 5.6744 | 0.0 | 91.52 Neigh | 0.098978 | 0.098978 | 0.098978 | 0.0 | 1.60 Comm | 0.090013 | 0.090013 | 0.090013 | 0.0 | 1.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31962 | 0.31962 | 0.31962 | 0.0 | 5.15 Other | | 0.01742 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 161906 ave 161906 max 161906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161906 Ave neighs/atom = 40.4765 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.982168835469, Press = 11.4124048373437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.503 | 5.503 | 5.503 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -23.064595 -23.064595 -153.40268 -153.40268 252.14787 252.14787 933072.9 933072.9 19.851739 19.851739 27000 -16.862 -16.862 -146.20844 -146.20844 250.22946 250.22946 1009350.9 1009350.9 26.216424 26.216424 Loop time of 5.10991 on 1 procs for 1000 steps with 4000 atoms Performance: 16.908 ns/day, 1.419 hours/ns, 195.698 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6373 | 4.6373 | 4.6373 | 0.0 | 90.75 Neigh | 0.093048 | 0.093048 | 0.093048 | 0.0 | 1.82 Comm | 0.049655 | 0.049655 | 0.049655 | 0.0 | 0.97 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31248 | 0.31248 | 0.31248 | 0.0 | 6.12 Other | | 0.01742 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4061 ave 4061 max 4061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151630 ave 151630 max 151630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151630 Ave neighs/atom = 37.9075 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.945006002937, Press = 11.9833573521437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.503 | 5.503 | 5.503 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16.862 -16.862 -146.20844 -146.20844 250.22946 250.22946 1009350.9 1009350.9 26.216424 26.216424 28000 -5.4220408 -5.4220408 -135.06095 -135.06095 250.79525 250.79525 1115410.7 1115410.7 35.276947 35.276947 Loop time of 6.20718 on 1 procs for 1000 steps with 4000 atoms Performance: 13.919 ns/day, 1.724 hours/ns, 161.104 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6738 | 5.6738 | 5.6738 | 0.0 | 91.41 Neigh | 0.1255 | 0.1255 | 0.1255 | 0.0 | 2.02 Comm | 0.091161 | 0.091161 | 0.091161 | 0.0 | 1.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27942 | 0.27942 | 0.27942 | 0.0 | 4.50 Other | | 0.03721 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3895 ave 3895 max 3895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139422 ave 139422 max 139422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139422 Ave neighs/atom = 34.8555 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.985268301001, Press = 12.9375409519929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.508 | 5.508 | 5.508 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -5.4220408 -5.4220408 -135.06095 -135.06095 250.79525 250.79525 1115410.7 1115410.7 35.276947 35.276947 29000 5.8449145 5.8449145 -126.43373 -126.43373 255.902 255.902 1233585.5 1233585.5 27.376586 27.376586 Loop time of 6.14887 on 1 procs for 1000 steps with 4000 atoms Performance: 14.051 ns/day, 1.708 hours/ns, 162.631 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4815 | 5.4815 | 5.4815 | 0.0 | 89.15 Neigh | 0.16302 | 0.16302 | 0.16302 | 0.0 | 2.65 Comm | 0.10743 | 0.10743 | 0.10743 | 0.0 | 1.75 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.37974 | 0.37974 | 0.37974 | 0.0 | 6.18 Other | | 0.01715 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127926 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 31.9815 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.993514082198, Press = 13.6712846584972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.508 | 5.508 | 5.508 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 5.8449145 5.8449145 -126.43373 -126.43373 255.902 255.902 1233585.5 1233585.5 27.376586 27.376586 30000 10.235455 10.235455 -118.70182 -118.70182 249.4379 249.4379 1362044.3 1362044.3 28.05465 28.05465 Loop time of 4.34616 on 1 procs for 1000 steps with 4000 atoms Performance: 19.880 ns/day, 1.207 hours/ns, 230.088 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0682 | 4.0682 | 4.0682 | 0.0 | 93.60 Neigh | 0.057074 | 0.057074 | 0.057074 | 0.0 | 1.31 Comm | 0.026001 | 0.026001 | 0.026001 | 0.0 | 0.60 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.17791 | 0.17791 | 0.17791 | 0.0 | 4.09 Other | | 0.01694 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3536 ave 3536 max 3536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117906 ave 117906 max 117906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117906 Ave neighs/atom = 29.4765 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.948585978377, Press = 14.2440930374448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.514 | 5.514 | 5.514 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 10.235455 10.235455 -118.70182 -118.70182 249.4379 249.4379 1362044.3 1362044.3 28.05465 28.05465 31000 22.78948 22.78948 -108.66764 -108.66764 254.31271 254.31271 1533580.9 1533580.9 38.662222 38.662222 Loop time of 5.27398 on 1 procs for 1000 steps with 4000 atoms Performance: 16.382 ns/day, 1.465 hours/ns, 189.610 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5518 | 4.5518 | 4.5518 | 0.0 | 86.31 Neigh | 0.19628 | 0.19628 | 0.19628 | 0.0 | 3.72 Comm | 0.025884 | 0.025884 | 0.025884 | 0.0 | 0.49 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.48255 | 0.48255 | 0.48255 | 0.0 | 9.15 Other | | 0.01739 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3468 ave 3468 max 3468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106672 ave 106672 max 106672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106672 Ave neighs/atom = 26.668 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.928655735295, Press = 15.025443659643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.52 | 5.52 | 5.52 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 22.78948 22.78948 -108.66764 -108.66764 254.31271 254.31271 1533580.9 1533580.9 38.662222 38.662222 32000 34.877661 34.877661 -98.552855 -98.552855 258.13038 258.13038 1742534.9 1742534.9 37.437916 37.437916 Loop time of 5.04606 on 1 procs for 1000 steps with 4000 atoms Performance: 17.122 ns/day, 1.402 hours/ns, 198.174 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5183 | 4.5183 | 4.5183 | 0.0 | 89.54 Neigh | 0.15438 | 0.15438 | 0.15438 | 0.0 | 3.06 Comm | 0.025027 | 0.025027 | 0.025027 | 0.0 | 0.50 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31066 | 0.31066 | 0.31066 | 0.0 | 6.16 Other | | 0.03767 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97074 ave 97074 max 97074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97074 Ave neighs/atom = 24.2685 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.945281262732, Press = 15.7702767376157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.52 | 5.52 | 5.52 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 34.877661 34.877661 -98.552855 -98.552855 258.13038 258.13038 1742534.9 1742534.9 37.437916 37.437916 33000 40.288398 40.288398 -91.114473 -91.114473 254.20776 254.20776 1978243.5 1978243.5 30.819909 30.819909 Loop time of 3.74824 on 1 procs for 1000 steps with 4000 atoms Performance: 23.051 ns/day, 1.041 hours/ns, 266.792 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2745 | 3.2745 | 3.2745 | 0.0 | 87.36 Neigh | 0.10424 | 0.10424 | 0.10424 | 0.0 | 2.78 Comm | 0.043683 | 0.043683 | 0.043683 | 0.0 | 1.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3093 | 0.3093 | 0.3093 | 0.0 | 8.25 Other | | 0.01647 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 87680 ave 87680 max 87680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87680 Ave neighs/atom = 21.92 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.958788474636, Press = 16.3279856214654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.527 | 5.527 | 5.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 40.288398 40.288398 -91.114473 -91.114473 254.20776 254.20776 1978243.5 1978243.5 30.819909 30.819909 34000 47.745407 47.745407 -82.969068 -82.969068 252.87601 252.87601 2264094 2264094 29.739897 29.739897 Loop time of 4.29177 on 1 procs for 1000 steps with 4000 atoms Performance: 20.132 ns/day, 1.192 hours/ns, 233.004 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7454 | 3.7454 | 3.7454 | 0.0 | 87.27 Neigh | 0.12546 | 0.12546 | 0.12546 | 0.0 | 2.92 Comm | 0.02341 | 0.02341 | 0.02341 | 0.0 | 0.55 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35938 | 0.35938 | 0.35938 | 0.0 | 8.37 Other | | 0.03807 | | | 0.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3013 ave 3013 max 3013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78262 ave 78262 max 78262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78262 Ave neighs/atom = 19.5655 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.963144960933, Press = 16.8415105871304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.534 | 5.534 | 5.534 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 47.745407 47.745407 -82.969068 -82.969068 252.87601 252.87601 2264094 2264094 29.739897 29.739897 35000 54.182621 54.182621 -74.574025 -74.574025 249.08846 249.08846 2599661.2 2599661.2 30.344176 30.344176 Loop time of 3.20328 on 1 procs for 1000 steps with 4000 atoms Performance: 26.972 ns/day, 0.890 hours/ns, 312.180 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7843 | 2.7843 | 2.7843 | 0.0 | 86.92 Neigh | 0.12102 | 0.12102 | 0.12102 | 0.0 | 3.78 Comm | 0.062663 | 0.062663 | 0.062663 | 0.0 | 1.96 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21889 | 0.21889 | 0.21889 | 0.0 | 6.83 Other | | 0.01639 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2882 ave 2882 max 2882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70248 ave 70248 max 70248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70248 Ave neighs/atom = 17.562 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.974771098361, Press = 17.2547701051822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.542 | 5.542 | 5.542 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 54.182621 54.182621 -74.574025 -74.574025 249.08846 249.08846 2599661.2 2599661.2 30.344176 30.344176 36000 64.161753 64.161753 -68.199358 -68.199358 256.06154 256.06154 3001403.1 3001403.1 25.487026 25.487026 Loop time of 3.54322 on 1 procs for 1000 steps with 4000 atoms Performance: 24.385 ns/day, 0.984 hours/ns, 282.229 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.109 | 3.109 | 3.109 | 0.0 | 87.74 Neigh | 0.12841 | 0.12841 | 0.12841 | 0.0 | 3.62 Comm | 0.051605 | 0.051605 | 0.051605 | 0.0 | 1.46 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.23831 | 0.23831 | 0.23831 | 0.0 | 6.73 Other | | 0.0159 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2765 ave 2765 max 2765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62034 ave 62034 max 62034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62034 Ave neighs/atom = 15.5085 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.984675512823, Press = 17.5919054327657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.551 | 5.551 | 5.551 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 64.161753 64.161753 -68.199358 -68.199358 256.06154 256.06154 3001403.1 3001403.1 25.487026 25.487026 37000 67.442072 67.442072 -60.83338 -60.83338 248.15756 248.15756 3483446.3 3483446.3 23.56765 23.56765 Loop time of 2.90413 on 1 procs for 1000 steps with 4000 atoms Performance: 29.751 ns/day, 0.807 hours/ns, 344.337 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4634 | 2.4634 | 2.4634 | 0.0 | 84.82 Neigh | 0.088954 | 0.088954 | 0.088954 | 0.0 | 3.06 Comm | 0.041151 | 0.041151 | 0.041151 | 0.0 | 1.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28424 | 0.28424 | 0.28424 | 0.0 | 9.79 Other | | 0.0264 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54358 ave 54358 max 54358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54358 Ave neighs/atom = 13.5895 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.995280394039, Press = 17.8516359964683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.56 | 5.56 | 5.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 67.442072 67.442072 -60.83338 -60.83338 248.15756 248.15756 3483446.3 3483446.3 23.56765 23.56765 38000 76.995106 76.995106 -53.572076 -53.572076 252.59107 252.59107 4041200.6 4041200.6 21.088515 21.088515 Loop time of 2.23502 on 1 procs for 1000 steps with 4000 atoms Performance: 38.657 ns/day, 0.621 hours/ns, 447.423 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8887 | 1.8887 | 1.8887 | 0.0 | 84.51 Neigh | 0.05482 | 0.05482 | 0.05482 | 0.0 | 2.45 Comm | 0.03973 | 0.03973 | 0.03973 | 0.0 | 1.78 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21644 | 0.21644 | 0.21644 | 0.0 | 9.68 Other | | 0.03525 | | | 1.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2486 ave 2486 max 2486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47928 ave 47928 max 47928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47928 Ave neighs/atom = 11.982 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.933967864891, Press = 18.0038869172086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.57 | 5.57 | 5.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 76.995106 76.995106 -53.572076 -53.572076 252.59107 252.59107 4041200.6 4041200.6 21.088515 21.088515 39000 82.7431 82.7431 -47.789053 -47.789053 252.5233 252.5233 4718539 4718539 20.676219 20.676219 Loop time of 2.82145 on 1 procs for 1000 steps with 4000 atoms Performance: 30.623 ns/day, 0.784 hours/ns, 354.428 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.383 | 2.383 | 2.383 | 0.0 | 84.46 Neigh | 0.12562 | 0.12562 | 0.12562 | 0.0 | 4.45 Comm | 0.039497 | 0.039497 | 0.039497 | 0.0 | 1.40 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.23791 | 0.23791 | 0.23791 | 0.0 | 8.43 Other | | 0.03536 | | | 1.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2359 ave 2359 max 2359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41788 ave 41788 max 41788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41788 Ave neighs/atom = 10.447 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.961422872611, Press = 18.1055572398178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.592 | 5.592 | 5.592 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 82.7431 82.7431 -47.789053 -47.789053 252.5233 252.5233 4718539 4718539 20.676219 20.676219 40000 89.000044 89.000044 -42.308214 -42.308214 254.02473 254.02473 5534409.4 5534409.4 18.248295 18.248295 Loop time of 2.63071 on 1 procs for 1000 steps with 4000 atoms Performance: 32.843 ns/day, 0.731 hours/ns, 380.125 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1638 | 2.1638 | 2.1638 | 0.0 | 82.25 Neigh | 0.1146 | 0.1146 | 0.1146 | 0.0 | 4.36 Comm | 0.058609 | 0.058609 | 0.058609 | 0.0 | 2.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.25846 | 0.25846 | 0.25846 | 0.0 | 9.82 Other | | 0.03518 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2214 ave 2214 max 2214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36466 ave 36466 max 36466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36466 Ave neighs/atom = 9.1165 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.974493116042, Press = 18.1517262410968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.604 | 5.604 | 5.604 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 89.000044 89.000044 -42.308214 -42.308214 254.02473 254.02473 5534409.4 5534409.4 18.248295 18.248295 41000 94.652451 94.652451 -37.087948 -37.087948 254.86074 254.86074 6483690.2 6483690.2 16.181951 16.181951 Loop time of 2.41605 on 1 procs for 1000 steps with 4000 atoms Performance: 35.761 ns/day, 0.671 hours/ns, 413.898 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.902 | 1.902 | 1.902 | 0.0 | 78.73 Neigh | 0.11043 | 0.11043 | 0.11043 | 0.0 | 4.57 Comm | 0.017738 | 0.017738 | 0.017738 | 0.0 | 0.73 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36079 | 0.36079 | 0.36079 | 0.0 | 14.93 Other | | 0.02502 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2048 ave 2048 max 2048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32014 ave 32014 max 32014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32014 Ave neighs/atom = 8.0035 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.96453380968, Press = 18.1188744001568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.631 | 5.631 | 5.631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 94.652451 94.652451 -37.087948 -37.087948 254.86074 254.86074 6483690.2 6483690.2 16.181951 16.181951 42000 97.131142 97.131142 -32.327715 -32.327715 250.44694 250.44694 7626371.7 7626371.7 14.127208 14.127208 Loop time of 1.91492 on 1 procs for 1000 steps with 4000 atoms Performance: 45.119 ns/day, 0.532 hours/ns, 522.214 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5044 | 1.5044 | 1.5044 | 0.0 | 78.56 Neigh | 0.11772 | 0.11772 | 0.11772 | 0.0 | 6.15 Comm | 0.03728 | 0.03728 | 0.03728 | 0.0 | 1.95 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24041 | 0.24041 | 0.24041 | 0.0 | 12.55 Other | | 0.01511 | | | 0.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1898 ave 1898 max 1898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27930 ave 27930 max 27930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27930 Ave neighs/atom = 6.9825 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.959309657682, Press = 18.042735229633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.645 | 5.645 | 5.645 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 97.131142 97.131142 -32.327715 -32.327715 250.44694 250.44694 7626371.7 7626371.7 14.127208 14.127208 43000 102.77057 102.77057 -28.460276 -28.460276 253.87497 253.87497 8966074.5 8966074.5 11.94007 11.94007 Loop time of 1.2918 on 1 procs for 1000 steps with 4000 atoms Performance: 66.883 ns/day, 0.359 hours/ns, 774.112 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99127 | 0.99127 | 0.99127 | 0.0 | 76.74 Neigh | 0.090975 | 0.090975 | 0.090975 | 0.0 | 7.04 Comm | 0.016094 | 0.016094 | 0.016094 | 0.0 | 1.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15894 | 0.15894 | 0.15894 | 0.0 | 12.30 Other | | 0.03449 | | | 2.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1764 ave 1764 max 1764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23814 ave 23814 max 23814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23814 Ave neighs/atom = 5.9535 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.939178168251, Press = 17.9156090846772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.677 | 5.677 | 5.677 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 102.77057 102.77057 -28.460276 -28.460276 253.87497 253.87497 8966074.5 8966074.5 11.94007 11.94007 44000 106.79 106.79 -25.425381 -25.425381 255.77961 255.77961 10559305 10559305 10.912296 10.912296 Loop time of 1.92168 on 1 procs for 1000 steps with 4000 atoms Performance: 44.961 ns/day, 0.534 hours/ns, 520.377 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4706 | 1.4706 | 1.4706 | 0.0 | 76.53 Neigh | 0.14471 | 0.14471 | 0.14471 | 0.0 | 7.53 Comm | 0.015009 | 0.015009 | 0.015009 | 0.0 | 0.78 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27686 | 0.27686 | 0.27686 | 0.0 | 14.41 Other | | 0.01448 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1628 ave 1628 max 1628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20412 ave 20412 max 20412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20412 Ave neighs/atom = 5.103 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.947190537858, Press = 17.7540432573999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.712 | 5.712 | 5.712 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 106.79 106.79 -25.425381 -25.425381 255.77961 255.77961 10559305 10559305 10.912296 10.912296 45000 106.46042 106.46042 -21.948654 -21.948654 248.41607 248.41607 12453656 12453656 9.3194412 9.3194412 Loop time of 1.79784 on 1 procs for 1000 steps with 4000 atoms Performance: 48.058 ns/day, 0.499 hours/ns, 556.224 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4052 | 1.4052 | 1.4052 | 0.0 | 78.16 Neigh | 0.065831 | 0.065831 | 0.065831 | 0.0 | 3.66 Comm | 0.074623 | 0.074623 | 0.074623 | 0.0 | 4.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23797 | 0.23797 | 0.23797 | 0.0 | 13.24 Other | | 0.01419 | | | 0.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1513 ave 1513 max 1513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17564 ave 17564 max 17564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17564 Ave neighs/atom = 4.391 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.925409714525, Press = 17.5639256569894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.75 | 5.75 | 5.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 106.46042 106.46042 -21.948654 -21.948654 248.41607 248.41607 12453656 12453656 9.3194412 9.3194412 46000 108.45242 108.45242 -19.354877 -19.354877 247.25189 247.25189 14667023 14667023 8.1133412 8.1133412 Loop time of 1.63142 on 1 procs for 1000 steps with 4000 atoms Performance: 52.960 ns/day, 0.453 hours/ns, 612.961 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1189 | 1.1189 | 1.1189 | 0.0 | 68.59 Neigh | 0.062861 | 0.062861 | 0.062861 | 0.0 | 3.85 Comm | 0.093639 | 0.093639 | 0.093639 | 0.0 | 5.74 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32287 | 0.32287 | 0.32287 | 0.0 | 19.79 Other | | 0.03308 | | | 2.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1404 ave 1404 max 1404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15110 ave 15110 max 15110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15110 Ave neighs/atom = 3.7775 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.893574648245, Press = 17.3464968417024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.792 | 5.792 | 5.792 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 108.45242 108.45242 -19.354877 -19.354877 247.25189 247.25189 14667023 14667023 8.1133412 8.1133412 47000 113.53782 113.53782 -16.879614 -16.879614 252.30137 252.30137 17329915 17329915 7.0893495 7.0893495 Loop time of 1.55164 on 1 procs for 1000 steps with 4000 atoms Performance: 55.683 ns/day, 0.431 hours/ns, 644.479 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1079 | 1.1079 | 1.1079 | 0.0 | 71.40 Neigh | 0.085356 | 0.085356 | 0.085356 | 0.0 | 5.50 Comm | 0.012854 | 0.012854 | 0.012854 | 0.0 | 0.83 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.31235 | 0.31235 | 0.31235 | 0.0 | 20.13 Other | | 0.03319 | | | 2.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12870 ave 12870 max 12870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12870 Ave neighs/atom = 3.2175 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.884335451813, Press = 17.1164305076539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 113.53782 113.53782 -16.879614 -16.879614 252.30137 252.30137 17329915 17329915 7.0893495 7.0893495 48000 116.2055 116.2055 -14.679463 -14.679463 253.20584 253.20584 20497915 20497915 6.1914696 6.1914696 Loop time of 0.978451 on 1 procs for 1000 steps with 4000 atoms Performance: 88.303 ns/day, 0.272 hours/ns, 1022.024 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65164 | 0.65164 | 0.65164 | 0.0 | 66.60 Neigh | 0.064346 | 0.064346 | 0.064346 | 0.0 | 6.58 Comm | 0.012943 | 0.012943 | 0.012943 | 0.0 | 1.32 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.23606 | 0.23606 | 0.23606 | 0.0 | 24.13 Other | | 0.01343 | | | 1.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1249 ave 1249 max 1249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10922 ave 10922 max 10922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10922 Ave neighs/atom = 2.7305 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.886700644832, Press = 16.8727287233594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.889 | 5.889 | 5.889 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 116.2055 116.2055 -14.679463 -14.679463 253.20584 253.20584 20497915 20497915 6.1914696 6.1914696 49000 117.95077 117.95077 -12.672721 -12.672721 252.7 252.7 24251264 24251264 5.216526 5.216526 Loop time of 0.786621 on 1 procs for 1000 steps with 4000 atoms Performance: 109.837 ns/day, 0.219 hours/ns, 1271.260 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54486 | 0.54486 | 0.54486 | 0.0 | 69.27 Neigh | 0.045329 | 0.045329 | 0.045329 | 0.0 | 5.76 Comm | 0.012066 | 0.012066 | 0.012066 | 0.0 | 1.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.17134 | 0.17134 | 0.17134 | 0.0 | 21.78 Other | | 0.013 | | | 1.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1168 ave 1168 max 1168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9368 ave 9368 max 9368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9368 Ave neighs/atom = 2.342 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.894409932547, Press = 16.6188648083592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.973 | 5.973 | 5.973 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 117.95077 117.95077 -12.672721 -12.672721 252.7 252.7 24251264 24251264 5.216526 5.216526 50000 121.31562 121.31562 -10.419761 -10.419761 254.85103 254.85103 28710215 28710215 4.5382401 4.5382401 Loop time of 1.43763 on 1 procs for 1000 steps with 4000 atoms Performance: 60.099 ns/day, 0.399 hours/ns, 695.587 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91432 | 0.91432 | 0.91432 | 0.0 | 63.60 Neigh | 0.091541 | 0.091541 | 0.091541 | 0.0 | 6.37 Comm | 0.02246 | 0.02246 | 0.02246 | 0.0 | 1.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3558 | 0.3558 | 0.3558 | 0.0 | 24.75 Other | | 0.05348 | | | 3.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1116 ave 1116 max 1116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7968 ave 7968 max 7968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7968 Ave neighs/atom = 1.992 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.906773424373, Press = 16.3587710269315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.035 | 6.035 | 6.035 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 121.31562 121.31562 -10.419761 -10.419761 254.85103 254.85103 28710215 28710215 4.5382401 4.5382401 51000 118.66975 118.66975 -9.3313062 -9.3313062 247.62672 247.62672 33955344 33955344 3.7648986 3.7648986 Loop time of 1.27287 on 1 procs for 1000 steps with 4000 atoms Performance: 67.878 ns/day, 0.354 hours/ns, 785.626 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81686 | 0.81686 | 0.81686 | 0.0 | 64.18 Neigh | 0.06639 | 0.06639 | 0.06639 | 0.0 | 5.22 Comm | 0.031639 | 0.031639 | 0.031639 | 0.0 | 2.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34506 | 0.34506 | 0.34506 | 0.0 | 27.11 Other | | 0.01289 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1074 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6766 ave 6766 max 6766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6766 Ave neighs/atom = 1.6915 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.898358585318, Press = 16.0935522452036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.212 | 6.212 | 6.212 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 118.66975 118.66975 -9.3313062 -9.3313062 247.62672 247.62672 33955344 33955344 3.7648986 3.7648986 52000 122.63231 122.63231 -8.1315894 -8.1315894 252.97164 252.97164 40159494 40159494 3.2718913 3.2718913 Loop time of 1.23648 on 1 procs for 1000 steps with 4000 atoms Performance: 69.876 ns/day, 0.343 hours/ns, 808.745 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81656 | 0.81656 | 0.81656 | 0.0 | 66.04 Neigh | 0.067405 | 0.067405 | 0.067405 | 0.0 | 5.45 Comm | 0.011709 | 0.011709 | 0.011709 | 0.0 | 0.95 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.28787 | 0.28787 | 0.28787 | 0.0 | 23.28 Other | | 0.05291 | | | 4.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1028 ave 1028 max 1028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5664 ave 5664 max 5664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5664 Ave neighs/atom = 1.416 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.87968151889, Press = 15.8270208176973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.251 | 6.251 | 6.251 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 122.63231 122.63231 -8.1315894 -8.1315894 252.97164 252.97164 40159494 40159494 3.2718913 3.2718913 53000 123.955 123.955 -6.9517604 -6.9517604 253.248 253.248 47489408 47489408 2.7853676 2.7853676 Loop time of 1.15657 on 1 procs for 1000 steps with 4000 atoms Performance: 74.704 ns/day, 0.321 hours/ns, 864.627 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84572 | 0.84572 | 0.84572 | 0.0 | 73.12 Neigh | 0.090676 | 0.090676 | 0.090676 | 0.0 | 7.84 Comm | 0.011358 | 0.011358 | 0.011358 | 0.0 | 0.98 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19599 | 0.19599 | 0.19599 | 0.0 | 16.95 Other | | 0.01279 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4752 ave 4752 max 4752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4752 Ave neighs/atom = 1.188 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.8841092528, Press = 15.5605412858941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.377 | 6.377 | 6.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 123.955 123.955 -6.9517604 -6.9517604 253.248 253.248 47489408 47489408 2.7853676 2.7853676 54000 127.15197 127.15197 -5.9767826 -5.9767826 257.5466 257.5466 56165893 56165893 2.4133615 2.4133615 Loop time of 1.17276 on 1 procs for 1000 steps with 4000 atoms Performance: 73.672 ns/day, 0.326 hours/ns, 852.688 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73202 | 0.73202 | 0.73202 | 0.0 | 62.42 Neigh | 0.07493 | 0.07493 | 0.07493 | 0.0 | 6.39 Comm | 0.011262 | 0.011262 | 0.011262 | 0.0 | 0.96 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.32208 | 0.32208 | 0.32208 | 0.0 | 27.46 Other | | 0.03244 | | | 2.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 938 ave 938 max 938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4102 Ave neighs/atom = 1.0255 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.902395193901, Press = 15.2960554210855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.515 | 6.515 | 6.515 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 127.15197 127.15197 -5.9767826 -5.9767826 257.5466 257.5466 56165893 56165893 2.4133615 2.4133615 55000 124.6011 124.6011 -5.1358136 -5.1358136 250.98487 250.98487 66388321 66388321 2.005425 2.005425 Loop time of 1.09173 on 1 procs for 1000 steps with 4000 atoms Performance: 79.141 ns/day, 0.303 hours/ns, 915.981 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60493 | 0.60493 | 0.60493 | 0.0 | 55.41 Neigh | 0.13303 | 0.13303 | 0.13303 | 0.0 | 12.19 Comm | 0.030899 | 0.030899 | 0.030899 | 0.0 | 2.83 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31074 | 0.31074 | 0.31074 | 0.0 | 28.46 Other | | 0.01209 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 881 ave 881 max 881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3448 ave 3448 max 3448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3448 Ave neighs/atom = 0.862 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.904166254039, Press = 15.0342912925663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.833 | 6.833 | 6.833 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 124.6011 124.6011 -5.1358136 -5.1358136 250.98487 250.98487 66388321 66388321 2.005425 2.005425 56000 126.54665 126.54665 -4.3972434 -4.3972434 253.31984 253.31984 78473871 78473871 1.7263124 1.7263124 Loop time of 1.09321 on 1 procs for 1000 steps with 4000 atoms Performance: 79.034 ns/day, 0.304 hours/ns, 914.741 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52128 | 0.52128 | 0.52128 | 0.0 | 47.68 Neigh | 0.13958 | 0.13958 | 0.13958 | 0.0 | 12.77 Comm | 0.010635 | 0.010635 | 0.010635 | 0.0 | 0.97 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.3909 | 0.3909 | 0.3909 | 0.0 | 35.76 Other | | 0.03076 | | | 2.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 832 ave 832 max 832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3014 ave 3014 max 3014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3014 Ave neighs/atom = 0.7535 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.900737674455, Press = 14.7765503551848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.891 | 6.891 | 6.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 126.54665 126.54665 -4.3972434 -4.3972434 253.31984 253.31984 78473871 78473871 1.7263124 1.7263124 57000 125.67552 125.67552 -4.0934389 -4.0934389 251.04685 251.04685 92764116 92764116 1.4458441 1.4458441 Loop time of 1.0609 on 1 procs for 1000 steps with 4000 atoms Performance: 81.440 ns/day, 0.295 hours/ns, 942.592 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52756 | 0.52756 | 0.52756 | 0.0 | 49.73 Neigh | 0.12661 | 0.12661 | 0.12661 | 0.0 | 11.93 Comm | 0.010484 | 0.010484 | 0.010484 | 0.0 | 0.99 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.3642 | 0.3642 | 0.3642 | 0.0 | 34.33 Other | | 0.03202 | | | 3.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 782 ave 782 max 782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2538 ave 2538 max 2538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2538 Ave neighs/atom = 0.6345 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.909494323996, Press = 14.5234095913708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.142 | 7.142 | 7.142 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 125.67552 125.67552 -4.0934389 -4.0934389 251.04685 251.04685 92764116 92764116 1.4458441 1.4458441 58000 127.28376 127.28376 -3.6456048 -3.6456048 253.29173 253.29173 1.0968e+08 1.0968e+08 1.2416381 1.2416381 Loop time of 1.05925 on 1 procs for 1000 steps with 4000 atoms Performance: 81.567 ns/day, 0.294 hours/ns, 944.063 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52854 | 0.52854 | 0.52854 | 0.0 | 49.90 Neigh | 0.19532 | 0.19532 | 0.19532 | 0.0 | 18.44 Comm | 0.010519 | 0.010519 | 0.010519 | 0.0 | 0.99 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29241 | 0.29241 | 0.29241 | 0.0 | 27.60 Other | | 0.03244 | | | 3.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 733 ave 733 max 733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2160 ave 2160 max 2160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2160 Ave neighs/atom = 0.54 Neighbor list builds = 46 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.916843530675, Press = 14.2754640443208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.421 | 7.421 | 7.421 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 127.28376 127.28376 -3.6456048 -3.6456048 253.29173 253.29173 1.0968e+08 1.0968e+08 1.2416381 1.2416381 59000 129.00417 129.00417 -2.9205945 -2.9205945 255.21741 255.21741 1.2949226e+08 1.2949226e+08 1.0601249 1.0601249 Loop time of 0.794087 on 1 procs for 1000 steps with 4000 atoms Performance: 108.804 ns/day, 0.221 hours/ns, 1259.308 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37464 | 0.37464 | 0.37464 | 0.0 | 47.18 Neigh | 0.15073 | 0.15073 | 0.15073 | 0.0 | 18.98 Comm | 0.010513 | 0.010513 | 0.010513 | 0.0 | 1.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21829 | 0.21829 | 0.21829 | 0.0 | 27.49 Other | | 0.03988 | | | 5.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 703 ave 703 max 703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1824 Ave neighs/atom = 0.456 Neighbor list builds = 47 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.919145298512, Press = 14.0327027409914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.81 | 7.81 | 7.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 129.00417 129.00417 -2.9205945 -2.9205945 255.21741 255.21741 1.2949226e+08 1.2949226e+08 1.0601249 1.0601249 60000 127.23391 127.23391 -2.5959283 -2.5959283 251.16463 251.16463 1.5290075e+08 1.5290075e+08 0.88743201 0.88743201 Loop time of 0.475901 on 1 procs for 1000 steps with 4000 atoms Performance: 181.550 ns/day, 0.132 hours/ns, 2101.277 timesteps/s 100.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23335 | 0.23335 | 0.23335 | 0.0 | 49.03 Neigh | 0.075788 | 0.075788 | 0.075788 | 0.0 | 15.93 Comm | 0.0093293 | 0.0093293 | 0.0093293 | 0.0 | 1.96 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.14673 | 0.14673 | 0.14673 | 0.0 | 30.83 Other | | 0.01068 | | | 2.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 663 ave 663 max 663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1522 ave 1522 max 1522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1522 Ave neighs/atom = 0.3805 Neighbor list builds = 49 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.911557027097, Press = 13.7956730516034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.157 | 8.157 | 8.157 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 127.23391 127.23391 -2.5959283 -2.5959283 251.16463 251.16463 1.5290075e+08 1.5290075e+08 0.88743201 0.88743201 61000 127.8502 127.8502 -2.2040151 -2.2040151 251.59871 251.59871 1.803792e+08 1.803792e+08 0.75950144 0.75950144 Loop time of 0.945048 on 1 procs for 1000 steps with 4000 atoms Performance: 91.424 ns/day, 0.263 hours/ns, 1058.147 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45039 | 0.45039 | 0.45039 | 0.0 | 47.66 Neigh | 0.19151 | 0.19151 | 0.19151 | 0.0 | 20.26 Comm | 0.0094392 | 0.0094392 | 0.0094392 | 0.0 | 1.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2627 | 0.2627 | 0.2627 | 0.0 | 27.80 Other | | 0.03097 | | | 3.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 637 ave 637 max 637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1294 ave 1294 max 1294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1294 Ave neighs/atom = 0.3235 Neighbor list builds = 51 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.890892997567, Press = 13.5644344446507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.636 | 8.636 | 8.636 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 127.8502 127.8502 -2.2040151 -2.2040151 251.59871 251.59871 1.803792e+08 1.803792e+08 0.75950144 0.75950144 62000 128.22209 128.22209 -1.830317 -1.830317 251.5952 251.5952 2.1272457e+08 2.1272457e+08 0.64212233 0.64212233 Loop time of 0.647371 on 1 procs for 1000 steps with 4000 atoms Performance: 133.463 ns/day, 0.180 hours/ns, 1544.709 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30437 | 0.30437 | 0.30437 | 0.0 | 47.02 Neigh | 0.12327 | 0.12327 | 0.12327 | 0.0 | 19.04 Comm | 0.027738 | 0.027738 | 0.027738 | 0.0 | 4.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.18013 | 0.18013 | 0.18013 | 0.0 | 27.82 Other | | 0.01183 | | | 1.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 596 ave 596 max 596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1082 ave 1082 max 1082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1082 Ave neighs/atom = 0.2705 Neighbor list builds = 53 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.871012459065, Press = 13.3391300288919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.282 | 9.282 | 9.282 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 128.22209 128.22209 -1.830317 -1.830317 251.5952 251.5952 2.1272457e+08 2.1272457e+08 0.64212233 0.64212233 63000 128.56385 128.56385 -1.5524435 -1.5524435 251.7188 251.7188 2.5075696e+08 2.5075696e+08 0.54618263 0.54618263 Loop time of 0.496861 on 1 procs for 1000 steps with 4000 atoms Performance: 173.892 ns/day, 0.138 hours/ns, 2012.635 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21407 | 0.21407 | 0.21407 | 0.0 | 43.09 Neigh | 0.11114 | 0.11114 | 0.11114 | 0.0 | 22.37 Comm | 0.010679 | 0.010679 | 0.010679 | 0.0 | 2.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.15056 | 0.15056 | 0.15056 | 0.0 | 30.30 Other | | 0.01038 | | | 2.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 558 ave 558 max 558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 922 ave 922 max 922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922 Ave neighs/atom = 0.2305 Neighbor list builds = 57 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 250756960.854976 A^3 has become larger than 234283138.936338 A^3. Aborting calculation. Total wall time: 0:07:19