# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.299560785293579*${_u_distance} variable latticeconst_converted equal 4.299560785293579*1 lattice fcc ${latticeconst_converted} lattice fcc 4.29956078529358 Lattice spacing in x,y,z = 4.29956 4.29956 4.29956 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.9956 42.9956 42.9956) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000481844 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 # specify which KIM Model to use pair_style kim Morse_Shifted_Glyde_1970_Ne__MO_169434419764_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ne mass 1 ${mass_converted} mass 1 20.1797 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 79482.6392486835 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 79482.6392486835/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 79482.6392486835/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 79482.6392486835/(1*1*${_u_distance}) variable V0_metal equal 79482.6392486835/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 79482.6392486835*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 79482.6392486835 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 39.908736 39.908736 -111.62382 -111.62382 293.15 293.15 79482.639 79482.639 2036.3518 2036.3518 1000 133.09394 133.09394 -19.541375 -19.541375 295.28337 295.28337 116678.39 116678.39 4026.4446 4026.4446 Loop time of 33.3435 on 1 procs for 1000 steps with 4000 atoms Performance: 2.591 ns/day, 9.262 hours/ns, 29.991 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 | 31.824 | 31.824 | 31.824 | 0.0 | 95.44 Neigh | 0.96412 | 0.96412 | 0.96412 | 0.0 | 2.89 Comm | 0.15593 | 0.15593 | 0.15593 | 0.0 | 0.47 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.37987 | 0.37987 | 0.37987 | 0.0 | 1.14 Other | | 0.01956 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7419 ave 7419 max 7419 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: 606478 ave 606478 max 606478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606478 Ave neighs/atom = 151.619 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 133.09394 133.09394 -19.541375 -19.541375 295.28337 295.28337 116678.39 116678.39 4026.4446 4026.4446 2000 133.63461 133.63461 -18.469178 -18.469178 294.25509 294.25509 158511.32 158511.32 2076.8652 2076.8652 Loop time of 23.9685 on 1 procs for 1000 steps with 4000 atoms Performance: 3.605 ns/day, 6.658 hours/ns, 41.721 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.547 | 22.547 | 22.547 | 0.0 | 94.07 Neigh | 0.81529 | 0.81529 | 0.81529 | 0.0 | 3.40 Comm | 0.14078 | 0.14078 | 0.14078 | 0.0 | 0.59 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.4066 | 0.4066 | 0.4066 | 0.0 | 1.70 Other | | 0.05882 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6427 ave 6427 max 6427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 440178 ave 440178 max 440178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440178 Ave neighs/atom = 110.044 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.009 | 7.009 | 7.009 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 133.63461 133.63461 -18.469178 -18.469178 294.25509 294.25509 158511.32 158511.32 2076.8652 2076.8652 3000 133.32304 133.32304 -15.708264 -15.708264 288.31117 288.31117 203541.67 203541.67 1311.5668 1311.5668 Loop time of 18.7695 on 1 procs for 1000 steps with 4000 atoms Performance: 4.603 ns/day, 5.214 hours/ns, 53.278 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.55 | 17.55 | 17.55 | 0.0 | 93.50 Neigh | 0.68739 | 0.68739 | 0.68739 | 0.0 | 3.66 Comm | 0.084724 | 0.084724 | 0.084724 | 0.0 | 0.45 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.4057 | 0.4057 | 0.4057 | 0.0 | 2.16 Other | | 0.04181 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5792 ave 5792 max 5792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 342290 ave 342290 max 342290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342290 Ave neighs/atom = 85.5725 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.012 | 7.012 | 7.012 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 133.32304 133.32304 -15.708264 -15.708264 288.31117 288.31117 203541.67 203541.67 1311.5668 1311.5668 4000 138.43542 138.43542 -13.382691 -13.382691 293.70244 293.70244 255075.5 255075.5 921.32081 921.32081 Loop time of 14.4738 on 1 procs for 1000 steps with 4000 atoms Performance: 5.969 ns/day, 4.020 hours/ns, 69.090 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.449 | 13.449 | 13.449 | 0.0 | 92.92 Neigh | 0.50309 | 0.50309 | 0.50309 | 0.0 | 3.48 Comm | 0.11043 | 0.11043 | 0.11043 | 0.0 | 0.76 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.27376 | 0.27376 | 0.27376 | 0.0 | 1.89 Other | | 0.1379 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5339 ave 5339 max 5339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274676 ave 274676 max 274676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274676 Ave neighs/atom = 68.669 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.016 | 7.016 | 7.016 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 138.43542 138.43542 -13.382691 -13.382691 293.70244 293.70244 255075.5 255075.5 921.32081 921.32081 5000 142.31132 142.31132 -10.247844 -10.247844 295.13605 295.13605 313804.33 313804.33 702.77303 702.77303 Loop time of 12.224 on 1 procs for 1000 steps with 4000 atoms Performance: 7.068 ns/day, 3.396 hours/ns, 81.806 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.312 | 11.312 | 11.312 | 0.0 | 92.54 Neigh | 0.5126 | 0.5126 | 0.5126 | 0.0 | 4.19 Comm | 0.057352 | 0.057352 | 0.057352 | 0.0 | 0.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28423 | 0.28423 | 0.28423 | 0.0 | 2.33 Other | | 0.05746 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223452 ave 223452 max 223452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223452 Ave neighs/atom = 55.863 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 295.928407052041, Press = 706.739091256027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.02 | 7.02 | 7.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 142.31132 142.31132 -10.247844 -10.247844 295.13605 295.13605 313804.33 313804.33 702.77303 702.77303 6000 142.38773 142.38773 -8.3431776 -8.3431776 291.59915 291.59915 382000.17 382000.17 546.39264 546.39264 Loop time of 9.6642 on 1 procs for 1000 steps with 4000 atoms Performance: 8.940 ns/day, 2.685 hours/ns, 103.475 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.759 | 8.759 | 8.759 | 0.0 | 90.63 Neigh | 0.39725 | 0.39725 | 0.39725 | 0.0 | 4.11 Comm | 0.094457 | 0.094457 | 0.094457 | 0.0 | 0.98 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.33691 | 0.33691 | 0.33691 | 0.0 | 3.49 Other | | 0.07658 | | | 0.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4453 ave 4453 max 4453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182408 ave 182408 max 182408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182408 Ave neighs/atom = 45.602 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.432121554381, Press = 613.855770207506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.024 | 7.024 | 7.024 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 142.38773 142.38773 -8.3431776 -8.3431776 291.59915 291.59915 382000.17 382000.17 546.39264 546.39264 7000 143.98087 143.98087 -7.3597639 -7.3597639 292.77871 292.77871 462098.33 462098.33 427.26021 427.26021 Loop time of 8.59184 on 1 procs for 1000 steps with 4000 atoms Performance: 10.056 ns/day, 2.387 hours/ns, 116.389 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6001 | 7.6001 | 7.6001 | 0.0 | 88.46 Neigh | 0.43696 | 0.43696 | 0.43696 | 0.0 | 5.09 Comm | 0.09156 | 0.09156 | 0.09156 | 0.0 | 1.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42666 | 0.42666 | 0.42666 | 0.0 | 4.97 Other | | 0.03648 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4054 ave 4054 max 4054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 150380 ave 150380 max 150380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150380 Ave neighs/atom = 37.595 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.192134481479, Press = 548.559804953723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 143.98087 143.98087 -7.3597639 -7.3597639 292.77871 292.77871 462098.33 462098.33 427.26021 427.26021 8000 145.88024 145.88024 -5.8435055 -5.8435055 293.51988 293.51988 555893.22 555893.22 347.86154 347.86154 Loop time of 6.54396 on 1 procs for 1000 steps with 4000 atoms Performance: 13.203 ns/day, 1.818 hours/ns, 152.813 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7465 | 5.7465 | 5.7465 | 0.0 | 87.81 Neigh | 0.31825 | 0.31825 | 0.31825 | 0.0 | 4.86 Comm | 0.069309 | 0.069309 | 0.069309 | 0.0 | 1.06 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39406 | 0.39406 | 0.39406 | 0.0 | 6.02 Other | | 0.01582 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124722 ave 124722 max 124722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124722 Ave neighs/atom = 31.1805 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.177690976189, Press = 494.138749553453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.034 | 7.034 | 7.034 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 145.88024 145.88024 -5.8435055 -5.8435055 293.51988 293.51988 555893.22 555893.22 347.86154 347.86154 9000 146.43638 146.43638 -4.7639328 -4.7639328 292.50727 292.50727 666551.1 666551.1 279.86084 279.86084 Loop time of 6.37554 on 1 procs for 1000 steps with 4000 atoms Performance: 13.552 ns/day, 1.771 hours/ns, 156.850 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4623 | 5.4623 | 5.4623 | 0.0 | 85.68 Neigh | 0.38471 | 0.38471 | 0.38471 | 0.0 | 6.03 Comm | 0.048162 | 0.048162 | 0.048162 | 0.0 | 0.76 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4443 | 0.4443 | 0.4443 | 0.0 | 6.97 Other | | 0.03604 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3565 ave 3565 max 3565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104450 ave 104450 max 104450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104450 Ave neighs/atom = 26.1125 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.198304000245, Press = 448.967341225768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.04 | 7.04 | 7.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 146.43638 146.43638 -4.7639328 -4.7639328 292.50727 292.50727 666551.1 666551.1 279.86084 279.86084 10000 148.15495 148.15495 -4.1521797 -4.1521797 294.64847 294.64847 795712.51 795712.51 227.85525 227.85525 Loop time of 5.48074 on 1 procs for 1000 steps with 4000 atoms Performance: 15.764 ns/day, 1.522 hours/ns, 182.457 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6878 | 4.6878 | 4.6878 | 0.0 | 85.53 Neigh | 0.30436 | 0.30436 | 0.30436 | 0.0 | 5.55 Comm | 0.076733 | 0.076733 | 0.076733 | 0.0 | 1.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39598 | 0.39598 | 0.39598 | 0.0 | 7.23 Other | | 0.01583 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3350 ave 3350 max 3350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 87488 ave 87488 max 87488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87488 Ave neighs/atom = 21.872 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.189051298077, Press = 409.996333949985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 148.15495 148.15495 -4.1521797 -4.1521797 294.64847 294.64847 795712.51 795712.51 227.85525 227.85525 11000 145.4762 145.4762 -3.8663351 -3.8663351 288.91326 288.91326 946455.92 946455.92 184.09412 184.09412 Loop time of 4.79287 on 1 procs for 1000 steps with 4000 atoms Performance: 18.027 ns/day, 1.331 hours/ns, 208.643 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9176 | 3.9176 | 3.9176 | 0.0 | 81.74 Neigh | 0.33813 | 0.33813 | 0.33813 | 0.0 | 7.05 Comm | 0.065453 | 0.065453 | 0.065453 | 0.0 | 1.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.416 | 0.416 | 0.416 | 0.0 | 8.68 Other | | 0.05564 | | | 1.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3133 ave 3133 max 3133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73818 ave 73818 max 73818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73818 Ave neighs/atom = 18.4545 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.206425635312, Press = 376.215324253333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.053 | 7.053 | 7.053 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 145.4762 145.4762 -3.8663351 -3.8663351 288.91326 288.91326 946455.92 946455.92 184.09412 184.09412 12000 149.7289 149.7289 -3.0347679 -3.0347679 295.53168 295.53168 1123931.7 1123931.7 155.71183 155.71183 Loop time of 4.07069 on 1 procs for 1000 steps with 4000 atoms Performance: 21.225 ns/day, 1.131 hours/ns, 245.659 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3197 | 3.3197 | 3.3197 | 0.0 | 81.55 Neigh | 0.2942 | 0.2942 | 0.2942 | 0.0 | 7.23 Comm | 0.064265 | 0.064265 | 0.064265 | 0.0 | 1.58 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.37742 | 0.37742 | 0.37742 | 0.0 | 9.27 Other | | 0.01506 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2902 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61972 ave 61972 max 61972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61972 Ave neighs/atom = 15.493 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.168176251028, Press = 347.157057001952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.061 | 7.061 | 7.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 149.7289 149.7289 -3.0347679 -3.0347679 295.53168 295.53168 1123931.7 1123931.7 155.71183 155.71183 13000 146.72849 146.72849 -2.92521 -2.92521 289.51524 289.51524 1332841.3 1332841.3 126.02483 126.02483 Loop time of 3.89763 on 1 procs for 1000 steps with 4000 atoms Performance: 22.167 ns/day, 1.083 hours/ns, 256.566 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0801 | 3.0801 | 3.0801 | 0.0 | 79.03 Neigh | 0.34253 | 0.34253 | 0.34253 | 0.0 | 8.79 Comm | 0.083534 | 0.083534 | 0.083534 | 0.0 | 2.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37652 | 0.37652 | 0.37652 | 0.0 | 9.66 Other | | 0.01487 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2702 ave 2702 max 2702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52102 ave 52102 max 52102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52102 Ave neighs/atom = 13.0255 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.228753471689, Press = 321.815989123911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.069 | 7.069 | 7.069 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 146.72849 146.72849 -2.92521 -2.92521 289.51524 289.51524 1332841.3 1332841.3 126.02483 126.02483 14000 146.9774 146.9774 -2.0355837 -2.0355837 288.27572 288.27572 1576792.7 1576792.7 107.29242 107.29242 Loop time of 3.39523 on 1 procs for 1000 steps with 4000 atoms Performance: 25.447 ns/day, 0.943 hours/ns, 294.531 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7023 | 2.7023 | 2.7023 | 0.0 | 79.59 Neigh | 0.22362 | 0.22362 | 0.22362 | 0.0 | 6.59 Comm | 0.061105 | 0.061105 | 0.061105 | 0.0 | 1.80 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.3537 | 0.3537 | 0.3537 | 0.0 | 10.42 Other | | 0.05443 | | | 1.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2460 ave 2460 max 2460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44146 ave 44146 max 44146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44146 Ave neighs/atom = 11.0365 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.22044222383, Press = 299.407098480638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.077 | 7.077 | 7.077 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 146.9774 146.9774 -2.0355837 -2.0355837 288.27572 288.27572 1576792.7 1576792.7 107.29242 107.29242 15000 148.52742 148.52742 -1.8090067 -1.8090067 290.83601 290.83601 1862714.6 1862714.6 90.642087 90.642087 Loop time of 2.69418 on 1 procs for 1000 steps with 4000 atoms Performance: 32.069 ns/day, 0.748 hours/ns, 371.171 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1279 | 2.1279 | 2.1279 | 0.0 | 78.98 Neigh | 0.21304 | 0.21304 | 0.21304 | 0.0 | 7.91 Comm | 0.039149 | 0.039149 | 0.039149 | 0.0 | 1.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3004 | 0.3004 | 0.3004 | 0.0 | 11.15 Other | | 0.01372 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2260 ave 2260 max 2260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37332 ave 37332 max 37332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37332 Ave neighs/atom = 9.333 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.190613056386, Press = 279.544034953031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.097 | 7.097 | 7.097 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 148.52742 148.52742 -1.8090067 -1.8090067 290.83601 290.83601 1862714.6 1862714.6 90.642087 90.642087 16000 149.84617 149.84617 -1.4572453 -1.4572453 292.70673 292.70673 2198798.3 2198798.3 76.666032 76.666032 Loop time of 2.72509 on 1 procs for 1000 steps with 4000 atoms Performance: 31.705 ns/day, 0.757 hours/ns, 366.961 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9394 | 1.9394 | 1.9394 | 0.0 | 71.17 Neigh | 0.17227 | 0.17227 | 0.17227 | 0.0 | 6.32 Comm | 0.09897 | 0.09897 | 0.09897 | 0.0 | 3.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48001 | 0.48001 | 0.48001 | 0.0 | 17.61 Other | | 0.03435 | | | 1.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2102 ave 2102 max 2102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31700 ave 31700 max 31700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31700 Ave neighs/atom = 7.925 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.24081951647, Press = 261.861168975528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.107 | 7.107 | 7.107 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 149.84617 149.84617 -1.4572453 -1.4572453 292.70673 292.70673 2198798.3 2198798.3 76.666032 76.666032 17000 151.38309 151.38309 -1.35806 -1.35806 295.48811 295.48811 2592333.7 2592333.7 65.245481 65.245481 Loop time of 2.23649 on 1 procs for 1000 steps with 4000 atoms Performance: 38.632 ns/day, 0.621 hours/ns, 447.129 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7676 | 1.7676 | 1.7676 | 0.0 | 79.04 Neigh | 0.12265 | 0.12265 | 0.12265 | 0.0 | 5.48 Comm | 0.037915 | 0.037915 | 0.037915 | 0.0 | 1.70 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.29416 | 0.29416 | 0.29416 | 0.0 | 13.15 Other | | 0.01407 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1993 ave 1993 max 1993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27038 ave 27038 max 27038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27038 Ave neighs/atom = 6.7595 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.246576643693, Press = 246.005881840169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.131 | 7.131 | 7.131 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 151.38309 151.38309 -1.35806 -1.35806 295.48811 295.48811 2592333.7 2592333.7 65.245481 65.245481 18000 149.76456 149.76456 -1.1365944 -1.1365944 291.92851 291.92851 3053439.8 3053439.8 54.37285 54.37285 Loop time of 2.11971 on 1 procs for 1000 steps with 4000 atoms Performance: 40.760 ns/day, 0.589 hours/ns, 471.762 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.517 | 1.517 | 1.517 | 0.0 | 71.56 Neigh | 0.11571 | 0.11571 | 0.11571 | 0.0 | 5.46 Comm | 0.017145 | 0.017145 | 0.017145 | 0.0 | 0.81 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41641 | 0.41641 | 0.41641 | 0.0 | 19.64 Other | | 0.05346 | | | 2.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1956 ave 1956 max 1956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22794 ave 22794 max 22794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22794 Ave neighs/atom = 5.6985 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.227536152558, Press = 231.73548550817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.144 | 7.144 | 7.144 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 149.76456 149.76456 -1.1365944 -1.1365944 291.92851 291.92851 3053439.8 3053439.8 54.37285 54.37285 19000 151.12535 151.12535 -1.0574144 -1.0574144 294.40788 294.40788 3593823.8 3593823.8 45.965198 45.965198 Loop time of 2.14344 on 1 procs for 1000 steps with 4000 atoms Performance: 40.309 ns/day, 0.595 hours/ns, 466.540 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5401 | 1.5401 | 1.5401 | 0.0 | 71.85 Neigh | 0.15655 | 0.15655 | 0.15655 | 0.0 | 7.30 Comm | 0.058067 | 0.058067 | 0.058067 | 0.0 | 2.71 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35482 | 0.35482 | 0.35482 | 0.0 | 16.55 Other | | 0.0339 | | | 1.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1902 ave 1902 max 1902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19086 ave 19086 max 19086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19086 Ave neighs/atom = 4.7715 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.224191388438, Press = 218.851543873866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.172 | 7.172 | 7.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 151.12535 151.12535 -1.0574144 -1.0574144 294.40788 294.40788 3593823.8 3593823.8 45.965198 45.965198 20000 151.27715 151.27715 -0.75487185 -0.75487185 294.11626 294.11626 4226397.3 4226397.3 39.472218 39.472218 Loop time of 1.76453 on 1 procs for 1000 steps with 4000 atoms Performance: 48.965 ns/day, 0.490 hours/ns, 566.723 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2536 | 1.2536 | 1.2536 | 0.0 | 71.04 Neigh | 0.12118 | 0.12118 | 0.12118 | 0.0 | 6.87 Comm | 0.016541 | 0.016541 | 0.016541 | 0.0 | 0.94 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.35981 | 0.35981 | 0.35981 | 0.0 | 20.39 Other | | 0.01338 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1802 ave 1802 max 1802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16416 ave 16416 max 16416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16416 Ave neighs/atom = 4.104 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.187964897778, Press = 207.161637244099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.187 | 7.187 | 7.187 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 151.27715 151.27715 -0.75487185 -0.75487185 294.11626 294.11626 4226397.3 4226397.3 39.472218 39.472218 21000 150.32562 150.32562 -0.91517755 -0.91517755 292.58557 292.58557 4968795 4968795 32.660839 32.660839 Loop time of 1.71218 on 1 procs for 1000 steps with 4000 atoms Performance: 50.462 ns/day, 0.476 hours/ns, 584.051 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0876 | 1.0876 | 1.0876 | 0.0 | 63.52 Neigh | 0.069919 | 0.069919 | 0.069919 | 0.0 | 4.08 Comm | 0.016462 | 0.016462 | 0.016462 | 0.0 | 0.96 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48901 | 0.48901 | 0.48901 | 0.0 | 28.56 Other | | 0.04915 | | | 2.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1693 ave 1693 max 1693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13796 ave 13796 max 13796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13796 Ave neighs/atom = 3.449 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.185401750821, Press = 196.529874701395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.22 | 7.22 | 7.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 150.32562 150.32562 -0.91517755 -0.91517755 292.58557 292.58557 4968795 4968795 32.660839 32.660839 22000 150.77474 150.77474 -0.65288133 -0.65288133 292.947 292.947 5837596.7 5837596.7 28.020911 28.020911 Loop time of 1.58394 on 1 procs for 1000 steps with 4000 atoms Performance: 54.548 ns/day, 0.440 hours/ns, 631.339 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0175 | 1.0175 | 1.0175 | 0.0 | 64.24 Neigh | 0.087006 | 0.087006 | 0.087006 | 0.0 | 5.49 Comm | 0.055075 | 0.055075 | 0.055075 | 0.0 | 3.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39347 | 0.39347 | 0.39347 | 0.0 | 24.84 Other | | 0.03084 | | | 1.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1548 ave 1548 max 1548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11898 ave 11898 max 11898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11898 Ave neighs/atom = 2.9745 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.1971437065, Press = 186.822808112903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.257 | 7.257 | 7.257 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 150.77474 150.77474 -0.65288133 -0.65288133 292.947 292.947 5837596.7 5837596.7 28.020911 28.020911 23000 153.74385 153.74385 -0.68757743 -0.68757743 298.75807 298.75807 6852903.4 6852903.4 24.238031 24.238031 Loop time of 1.64295 on 1 procs for 1000 steps with 4000 atoms Performance: 52.588 ns/day, 0.456 hours/ns, 608.661 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96091 | 0.96091 | 0.96091 | 0.0 | 58.49 Neigh | 0.11707 | 0.11707 | 0.11707 | 0.0 | 7.13 Comm | 0.034604 | 0.034604 | 0.034604 | 0.0 | 2.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.51692 | 0.51692 | 0.51692 | 0.0 | 31.46 Other | | 0.01341 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1418 ave 1418 max 1418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10224 ave 10224 max 10224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10224 Ave neighs/atom = 2.556 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.185568565601, Press = 177.932098072649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.297 | 7.297 | 7.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 153.74385 153.74385 -0.68757743 -0.68757743 298.75807 298.75807 6852903.4 6852903.4 24.238031 24.238031 24000 149.83881 149.83881 -0.48320604 -0.48320604 290.80814 290.80814 8041556.9 8041556.9 20.065367 20.065367 Loop time of 1.45975 on 1 procs for 1000 steps with 4000 atoms Performance: 59.188 ns/day, 0.405 hours/ns, 685.048 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97483 | 0.97483 | 0.97483 | 0.0 | 66.78 Neigh | 0.083095 | 0.083095 | 0.083095 | 0.0 | 5.69 Comm | 0.013501 | 0.013501 | 0.013501 | 0.0 | 0.92 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33532 | 0.33532 | 0.33532 | 0.0 | 22.97 Other | | 0.05298 | | | 3.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1337 ave 1337 max 1337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 2.1305 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.160396988216, Press = 169.769135136889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.341 | 7.341 | 7.341 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 149.83881 149.83881 -0.48320604 -0.48320604 290.80814 290.80814 8041556.9 8041556.9 20.065367 20.065367 25000 150.6214 150.6214 -0.27303411 -0.27303411 291.91552 291.91552 9428744.9 9428744.9 17.295379 17.295379 Loop time of 1.54327 on 1 procs for 1000 steps with 4000 atoms Performance: 55.985 ns/day, 0.429 hours/ns, 647.976 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95322 | 0.95322 | 0.95322 | 0.0 | 61.77 Neigh | 0.064372 | 0.064372 | 0.064372 | 0.0 | 4.17 Comm | 0.013192 | 0.013192 | 0.013192 | 0.0 | 0.85 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4794 | 0.4794 | 0.4794 | 0.0 | 31.06 Other | | 0.03305 | | | 2.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1265 ave 1265 max 1265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7540 ave 7540 max 7540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7540 Ave neighs/atom = 1.885 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.10180285794, Press = 162.25279275794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.39 | 7.39 | 7.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 150.6214 150.6214 -0.27303411 -0.27303411 291.91552 291.91552 9428744.9 9428744.9 17.295379 17.295379 26000 150.18369 150.18369 -0.43630364 -0.43630364 291.38459 291.38459 11050925 11050925 14.614907 14.614907 Loop time of 1.34376 on 1 procs for 1000 steps with 4000 atoms Performance: 64.297 ns/day, 0.373 hours/ns, 744.182 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80395 | 0.80395 | 0.80395 | 0.0 | 59.83 Neigh | 0.061011 | 0.061011 | 0.061011 | 0.0 | 4.54 Comm | 0.032411 | 0.032411 | 0.032411 | 0.0 | 2.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39359 | 0.39359 | 0.39359 | 0.0 | 29.29 Other | | 0.05276 | | | 3.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6352 ave 6352 max 6352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6352 Ave neighs/atom = 1.588 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.081893416922, Press = 155.317511263597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.442 | 7.442 | 7.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 150.18369 150.18369 -0.43630364 -0.43630364 291.38459 291.38459 11050925 11050925 14.614907 14.614907 27000 150.94338 150.94338 -0.2580548 -0.2580548 292.50942 292.50942 12954581 12954581 12.551451 12.551451 Loop time of 1.38578 on 1 procs for 1000 steps with 4000 atoms Performance: 62.347 ns/day, 0.385 hours/ns, 721.614 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81387 | 0.81387 | 0.81387 | 0.0 | 58.73 Neigh | 0.12825 | 0.12825 | 0.12825 | 0.0 | 9.26 Comm | 0.01184 | 0.01184 | 0.01184 | 0.0 | 0.85 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.39873 | 0.39873 | 0.39873 | 0.0 | 28.77 Other | | 0.03306 | | | 2.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1069 ave 1069 max 1069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 1.355 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.103463071886, Press = 148.907342163743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.53 | 7.53 | 7.53 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 150.94338 150.94338 -0.2580548 -0.2580548 292.50942 292.50942 12954581 12954581 12.551451 12.551451 28000 153.28817 153.28817 -0.19912645 -0.19912645 296.93158 296.93158 15176492 15176492 10.861467 10.861467 Loop time of 1.10042 on 1 procs for 1000 steps with 4000 atoms Performance: 78.515 ns/day, 0.306 hours/ns, 908.742 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66578 | 0.66578 | 0.66578 | 0.0 | 60.50 Neigh | 0.082494 | 0.082494 | 0.082494 | 0.0 | 7.50 Comm | 0.031 | 0.031 | 0.031 | 0.0 | 2.82 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30941 | 0.30941 | 0.30941 | 0.0 | 28.12 Other | | 0.01171 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1060 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4596 ave 4596 max 4596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4596 Ave neighs/atom = 1.149 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.107433213794, Press = 142.963837749386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.594 | 7.594 | 7.594 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 153.28817 153.28817 -0.19912645 -0.19912645 296.93158 296.93158 15176492 15176492 10.861467 10.861467 29000 148.09115 148.09115 -0.2795505 -0.2795505 287.03317 287.03317 17770990 17770990 8.9239125 8.9239125 Loop time of 1.04567 on 1 procs for 1000 steps with 4000 atoms Performance: 82.627 ns/day, 0.290 hours/ns, 956.328 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54764 | 0.54764 | 0.54764 | 0.0 | 52.37 Neigh | 0.10444 | 0.10444 | 0.10444 | 0.0 | 9.99 Comm | 0.030902 | 0.030902 | 0.030902 | 0.0 | 2.96 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35076 | 0.35076 | 0.35076 | 0.0 | 33.54 Other | | 0.01189 | | | 1.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1009 ave 1009 max 1009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3856 ave 3856 max 3856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3856 Ave neighs/atom = 0.964 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.0783765567, Press = 137.441610657883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.7 | 7.7 | 7.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 148.09115 148.09115 -0.2795505 -0.2795505 287.03317 287.03317 17770990 17770990 8.9239125 8.9239125 30000 152.04578 152.04578 -0.13777347 -0.13777347 294.40941 294.40941 20798140 20798140 7.8532283 7.8532283 Loop time of 1.28301 on 1 procs for 1000 steps with 4000 atoms Performance: 67.342 ns/day, 0.356 hours/ns, 779.418 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68155 | 0.68155 | 0.68155 | 0.0 | 53.12 Neigh | 0.16213 | 0.16213 | 0.16213 | 0.0 | 12.64 Comm | 0.041132 | 0.041132 | 0.041132 | 0.0 | 3.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3661 | 0.3661 | 0.3661 | 0.0 | 28.53 Other | | 0.03206 | | | 2.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 967 ave 967 max 967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3292 ave 3292 max 3292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3292 Ave neighs/atom = 0.823 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.042854988171, Press = 132.302053384866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.818 | 7.818 | 7.818 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 152.04578 152.04578 -0.13777347 -0.13777347 294.40941 294.40941 20798140 20798140 7.8532283 7.8532283 31000 151.801 151.801 -0.14909021 -0.14909021 293.95776 293.95776 24337970 24337970 6.6820172 6.6820172 Loop time of 1.03 on 1 procs for 1000 steps with 4000 atoms Performance: 83.884 ns/day, 0.286 hours/ns, 970.876 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63149 | 0.63149 | 0.63149 | 0.0 | 61.31 Neigh | 0.045585 | 0.045585 | 0.045585 | 0.0 | 4.43 Comm | 0.05036 | 0.05036 | 0.05036 | 0.0 | 4.89 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29074 | 0.29074 | 0.29074 | 0.0 | 28.23 Other | | 0.01179 | | | 1.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 905 ave 905 max 905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2866 ave 2866 max 2866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2866 Ave neighs/atom = 0.7165 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.023116027938, Press = 127.509007045339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.947 | 7.947 | 7.947 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 151.801 151.801 -0.14909021 -0.14909021 293.95776 293.95776 24337970 24337970 6.6820172 6.6820172 32000 153.92854 153.92854 0.090215108 0.090215108 297.61067 297.61067 28480863 28480863 5.8335874 5.8335874 Loop time of 0.913838 on 1 procs for 1000 steps with 4000 atoms Performance: 94.546 ns/day, 0.254 hours/ns, 1094.286 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48547 | 0.48547 | 0.48547 | 0.0 | 53.12 Neigh | 0.10014 | 0.10014 | 0.10014 | 0.0 | 10.96 Comm | 0.020165 | 0.020165 | 0.020165 | 0.0 | 2.21 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.27995 | 0.27995 | 0.27995 | 0.0 | 30.63 Other | | 0.02807 | | | 3.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 845 ave 845 max 845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2356 ave 2356 max 2356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2356 Ave neighs/atom = 0.589 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.044389595901, Press = 123.03186337088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.09 | 8.09 | 8.09 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 153.92854 153.92854 0.090215108 0.090215108 297.61067 297.61067 28480863 28480863 5.8335874 5.8335874 33000 151.15135 151.15135 -0.12081115 -0.12081115 292.64626 292.64626 33309735 33309735 4.8567374 4.8567374 Loop time of 1.00963 on 1 procs for 1000 steps with 4000 atoms Performance: 85.576 ns/day, 0.280 hours/ns, 990.459 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44066 | 0.44066 | 0.44066 | 0.0 | 43.65 Neigh | 0.10122 | 0.10122 | 0.10122 | 0.0 | 10.03 Comm | 0.0099478 | 0.0099478 | 0.0099478 | 0.0 | 0.99 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.42533 | 0.42533 | 0.42533 | 0.0 | 42.13 Other | | 0.03245 | | | 3.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 786 ave 786 max 786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2078 ave 2078 max 2078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2078 Ave neighs/atom = 0.5195 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.02367320388, Press = 118.840572510243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.247 | 8.247 | 8.247 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 151.15135 151.15135 -0.12081115 -0.12081115 292.64626 292.64626 33309735 33309735 4.8567374 4.8567374 34000 148.65353 148.65353 -0.10003073 -0.10003073 287.77386 287.77386 38945752 38945752 4.0953924 4.0953924 Loop time of 0.950171 on 1 procs for 1000 steps with 4000 atoms Performance: 90.931 ns/day, 0.264 hours/ns, 1052.442 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47742 | 0.47742 | 0.47742 | 0.0 | 50.25 Neigh | 0.08104 | 0.08104 | 0.08104 | 0.0 | 8.53 Comm | 0.0097499 | 0.0097499 | 0.0097499 | 0.0 | 1.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36963 | 0.36963 | 0.36963 | 0.0 | 38.90 Other | | 0.01231 | | | 1.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 767 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1834 ave 1834 max 1834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1834 Ave neighs/atom = 0.4585 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.998719703809, Press = 114.911198050424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.417 | 8.417 | 8.417 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 148.65353 148.65353 -0.10003073 -0.10003073 287.77386 287.77386 38945752 38945752 4.0953924 4.0953924 35000 151.40571 151.40571 -0.052615714 -0.052615714 293.00641 293.00641 45516329 45516329 3.5639267 3.5639267 Loop time of 1.01722 on 1 procs for 1000 steps with 4000 atoms Performance: 84.938 ns/day, 0.283 hours/ns, 983.075 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44034 | 0.44034 | 0.44034 | 0.0 | 43.29 Neigh | 0.10539 | 0.10539 | 0.10539 | 0.0 | 10.36 Comm | 0.0091271 | 0.0091271 | 0.0091271 | 0.0 | 0.90 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45098 | 0.45098 | 0.45098 | 0.0 | 44.34 Other | | 0.01134 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 711 ave 711 max 711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1476 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1476 Ave neighs/atom = 0.369 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.983953577072, Press = 111.221304351227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.668 | 8.668 | 8.668 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 151.40571 151.40571 -0.052615714 -0.052615714 293.00641 293.00641 45516329 45516329 3.5639267 3.5639267 36000 151.44117 151.44117 -0.083070635 -0.083070635 293.13392 293.13392 53202407 53202407 3.0434801 3.0434801 Loop time of 0.9634 on 1 procs for 1000 steps with 4000 atoms Performance: 89.682 ns/day, 0.268 hours/ns, 1037.991 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53315 | 0.53315 | 0.53315 | 0.0 | 55.34 Neigh | 0.078382 | 0.078382 | 0.078382 | 0.0 | 8.14 Comm | 0.028752 | 0.028752 | 0.028752 | 0.0 | 2.98 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31172 | 0.31172 | 0.31172 | 0.0 | 32.36 Other | | 0.01136 | | | 1.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 660 ave 660 max 660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1288 Ave neighs/atom = 0.322 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.988451830718, Press = 107.751041080189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.947 | 8.947 | 8.947 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 151.44117 151.44117 -0.083070635 -0.083070635 293.13392 293.13392 53202407 53202407 3.0434801 3.0434801 37000 151.71497 151.71497 -0.12895348 -0.12895348 293.75237 293.75237 62181227 62181227 2.6059851 2.6059851 Loop time of 0.989525 on 1 procs for 1000 steps with 4000 atoms Performance: 87.315 ns/day, 0.275 hours/ns, 1010.586 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51093 | 0.51093 | 0.51093 | 0.0 | 51.63 Neigh | 0.12465 | 0.12465 | 0.12465 | 0.0 | 12.60 Comm | 0.048794 | 0.048794 | 0.048794 | 0.0 | 4.93 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29373 | 0.29373 | 0.29373 | 0.0 | 29.68 Other | | 0.01139 | | | 1.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 628 ave 628 max 628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1148 ave 1148 max 1148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1148 Ave neighs/atom = 0.287 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.0111218464, Press = 104.482293805143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.255 | 9.255 | 9.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 151.71497 151.71497 -0.12895348 -0.12895348 293.75237 293.75237 62181227 62181227 2.6059851 2.6059851 38000 153.74087 153.74087 -0.07372693 -0.07372693 297.56477 297.56477 72630436 72630436 2.2610187 2.2610187 Loop time of 0.947124 on 1 procs for 1000 steps with 4000 atoms Performance: 91.224 ns/day, 0.263 hours/ns, 1055.828 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37036 | 0.37036 | 0.37036 | 0.0 | 39.10 Neigh | 0.20115 | 0.20115 | 0.20115 | 0.0 | 21.24 Comm | 0.02898 | 0.02898 | 0.02898 | 0.0 | 3.06 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31507 | 0.31507 | 0.31507 | 0.0 | 33.27 Other | | 0.03152 | | | 3.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 609 ave 609 max 609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 992 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 992 Ave neighs/atom = 0.248 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.997119257305, Press = 101.398539751326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.593 | 9.593 | 9.593 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 153.74087 153.74087 -0.07372693 -0.07372693 297.56477 297.56477 72630436 72630436 2.2610187 2.2610187 39000 149.87005 149.87005 -0.070564304 -0.070564304 290.07029 290.07029 84840081 84840081 1.8871166 1.8871166 Loop time of 0.879052 on 1 procs for 1000 steps with 4000 atoms Performance: 98.288 ns/day, 0.244 hours/ns, 1137.589 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30388 | 0.30388 | 0.30388 | 0.0 | 34.57 Neigh | 0.23728 | 0.23728 | 0.23728 | 0.0 | 26.99 Comm | 0.0089042 | 0.0089042 | 0.0089042 | 0.0 | 1.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31714 | 0.31714 | 0.31714 | 0.0 | 36.08 Other | | 0.01182 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 587 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 836 ave 836 max 836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 836 Ave neighs/atom = 0.209 Neighbor list builds = 44 Dangerous builds = 0 if "${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 84840081.2250649 A^3 has become larger than 79482639.2486835 A^3. Aborting calculation. Total wall time: 0:03:12