# 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 ${latticeconst_converted} lattice fcc 4.29956078529358 Lattice spacing in x,y,z = 4.29956 4.29956 4.29956 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.9956 42.9956 42.9956) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000368834 secs variable mass_converted equal 20.1797*${_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_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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) = 7.005 | 7.005 | 7.005 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 11.5114 on 1 procs for 1000 steps with 4000 atoms Performance: 7.506 ns/day, 3.198 hours/ns, 86.871 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.975 | 10.975 | 10.975 | 0.0 | 95.34 Neigh | 0.33777 | 0.33777 | 0.33777 | 0.0 | 2.93 Comm | 0.046811 | 0.046811 | 0.046811 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.13624 | 0.13624 | 0.13624 | 0.0 | 1.18 Other | | 0.01596 | | | 0.14 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.008 | 7.008 | 7.008 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 133.09394 133.09394 -19.541375 -19.541375 295.28337 295.28337 116678.39 116678.39 4026.4446 4026.4446 2000 133.63461 133.63461 -18.469178 -18.469178 294.25509 294.25509 158511.32 158511.32 2076.8652 2076.8652 Loop time of 9.0501 on 1 procs for 1000 steps with 4000 atoms Performance: 9.547 ns/day, 2.514 hours/ns, 110.496 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5104 | 8.5104 | 8.5104 | 0.0 | 94.04 Neigh | 0.33453 | 0.33453 | 0.33453 | 0.0 | 3.70 Comm | 0.044585 | 0.044585 | 0.044585 | 0.0 | 0.49 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14405 | 0.14405 | 0.14405 | 0.0 | 1.59 Other | | 0.01645 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6427 ave 6427 max 6427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 440178 ave 440178 max 440178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440178 Ave neighs/atom = 110.044 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.01 | 7.01 | 7.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 133.63461 133.63461 -18.469178 -18.469178 294.25509 294.25509 158511.32 158511.32 2076.8652 2076.8652 3000 133.32304 133.32304 -15.708264 -15.708264 288.31117 288.31117 203541.67 203541.67 1311.5668 1311.5668 Loop time of 6.98834 on 1 procs for 1000 steps with 4000 atoms Performance: 12.363 ns/day, 1.941 hours/ns, 143.095 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5371 | 6.5371 | 6.5371 | 0.0 | 93.54 Neigh | 0.24921 | 0.24921 | 0.24921 | 0.0 | 3.57 Comm | 0.040366 | 0.040366 | 0.040366 | 0.0 | 0.58 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.1455 | 0.1455 | 0.1455 | 0.0 | 2.08 Other | | 0.01607 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5792 ave 5792 max 5792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 342290 ave 342290 max 342290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342290 Ave neighs/atom = 85.5725 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.013 | 7.013 | 7.013 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 133.32304 133.32304 -15.708264 -15.708264 288.31117 288.31117 203541.67 203541.67 1311.5668 1311.5668 4000 138.43542 138.43542 -13.382691 -13.382691 293.70244 293.70244 255075.5 255075.5 921.32081 921.32081 Loop time of 5.47111 on 1 procs for 1000 steps with 4000 atoms Performance: 15.792 ns/day, 1.520 hours/ns, 182.778 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0895 | 5.0895 | 5.0895 | 0.0 | 93.02 Neigh | 0.18765 | 0.18765 | 0.18765 | 0.0 | 3.43 Comm | 0.035699 | 0.035699 | 0.035699 | 0.0 | 0.65 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14276 | 0.14276 | 0.14276 | 0.0 | 2.61 Other | | 0.01549 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5339 ave 5339 max 5339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274676 ave 274676 max 274676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274676 Ave neighs/atom = 68.669 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.017 | 7.017 | 7.017 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 138.43542 138.43542 -13.382691 -13.382691 293.70244 293.70244 255075.5 255075.5 921.32081 921.32081 5000 142.31132 142.31132 -10.247844 -10.247844 295.13605 295.13605 313804.33 313804.33 702.77303 702.77303 Loop time of 4.36924 on 1 procs for 1000 steps with 4000 atoms Performance: 19.775 ns/day, 1.214 hours/ns, 228.873 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0127 | 4.0127 | 4.0127 | 0.0 | 91.84 Neigh | 0.17032 | 0.17032 | 0.17032 | 0.0 | 3.90 Comm | 0.032032 | 0.032032 | 0.032032 | 0.0 | 0.73 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.13931 | 0.13931 | 0.13931 | 0.0 | 3.19 Other | | 0.01482 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223452 ave 223452 max 223452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223452 Ave neighs/atom = 55.863 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 295.928407052041, Press = 706.739091256027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.021 | 7.021 | 7.021 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 142.31132 142.31132 -10.247844 -10.247844 295.13605 295.13605 313804.33 313804.33 702.77303 702.77303 6000 142.38773 142.38773 -8.3431776 -8.3431776 291.59915 291.59915 382000.17 382000.17 546.39264 546.39264 Loop time of 3.58523 on 1 procs for 1000 steps with 4000 atoms Performance: 24.099 ns/day, 0.996 hours/ns, 278.922 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2407 | 3.2407 | 3.2407 | 0.0 | 90.39 Neigh | 0.16044 | 0.16044 | 0.16044 | 0.0 | 4.48 Comm | 0.029925 | 0.029925 | 0.029925 | 0.0 | 0.83 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14037 | 0.14037 | 0.14037 | 0.0 | 3.92 Other | | 0.01381 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4453 ave 4453 max 4453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182408 ave 182408 max 182408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182408 Ave neighs/atom = 45.602 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.432121554381, Press = 613.855770207506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.025 | 7.025 | 7.025 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 142.38773 142.38773 -8.3431776 -8.3431776 291.59915 291.59915 382000.17 382000.17 546.39264 546.39264 7000 143.98087 143.98087 -7.3597639 -7.3597639 292.77871 292.77871 462098.33 462098.33 427.26021 427.26021 Loop time of 3.13314 on 1 procs for 1000 steps with 4000 atoms Performance: 27.576 ns/day, 0.870 hours/ns, 319.168 timesteps/s 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8079 | 2.8079 | 2.8079 | 0.0 | 89.62 Neigh | 0.14069 | 0.14069 | 0.14069 | 0.0 | 4.49 Comm | 0.027826 | 0.027826 | 0.027826 | 0.0 | 0.89 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14267 | 0.14267 | 0.14267 | 0.0 | 4.55 Other | | 0.01404 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4054 ave 4054 max 4054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 150380 ave 150380 max 150380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150380 Ave neighs/atom = 37.595 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.192134481479, Press = 548.559804953723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.03 | 7.03 | 7.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 143.98087 143.98087 -7.3597639 -7.3597639 292.77871 292.77871 462098.33 462098.33 427.26021 427.26021 8000 145.88024 145.88024 -5.8435055 -5.8435055 293.51988 293.51988 555893.22 555893.22 347.86154 347.86154 Loop time of 2.47195 on 1 procs for 1000 steps with 4000 atoms Performance: 34.952 ns/day, 0.687 hours/ns, 404.539 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.181 | 2.181 | 2.181 | 0.0 | 88.23 Neigh | 0.11897 | 0.11897 | 0.11897 | 0.0 | 4.81 Comm | 0.024647 | 0.024647 | 0.024647 | 0.0 | 1.00 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13472 | 0.13472 | 0.13472 | 0.0 | 5.45 Other | | 0.01257 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124722 ave 124722 max 124722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124722 Ave neighs/atom = 31.1805 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.177690976189, Press = 494.138749553453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.035 | 7.035 | 7.035 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 145.88024 145.88024 -5.8435055 -5.8435055 293.51988 293.51988 555893.22 555893.22 347.86154 347.86154 9000 146.43638 146.43638 -4.7639328 -4.7639328 292.50727 292.50727 666551.1 666551.1 279.86084 279.86084 Loop time of 2.24702 on 1 procs for 1000 steps with 4000 atoms Performance: 38.451 ns/day, 0.624 hours/ns, 445.034 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9526 | 1.9526 | 1.9526 | 0.0 | 86.90 Neigh | 0.11643 | 0.11643 | 0.11643 | 0.0 | 5.18 Comm | 0.024432 | 0.024432 | 0.024432 | 0.0 | 1.09 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14039 | 0.14039 | 0.14039 | 0.0 | 6.25 Other | | 0.01319 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3565 ave 3565 max 3565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104450 ave 104450 max 104450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104450 Ave neighs/atom = 26.1125 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.198304000245, Press = 448.967341225768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.041 | 7.041 | 7.041 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 146.43638 146.43638 -4.7639328 -4.7639328 292.50727 292.50727 666551.1 666551.1 279.86084 279.86084 10000 148.15495 148.15495 -4.1521797 -4.1521797 294.64847 294.64847 795712.51 795712.51 227.85525 227.85525 Loop time of 2.03216 on 1 procs for 1000 steps with 4000 atoms Performance: 42.516 ns/day, 0.564 hours/ns, 492.087 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7304 | 1.7304 | 1.7304 | 0.0 | 85.15 Neigh | 0.11991 | 0.11991 | 0.11991 | 0.0 | 5.90 Comm | 0.023916 | 0.023916 | 0.023916 | 0.0 | 1.18 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1444 | 0.1444 | 0.1444 | 0.0 | 7.11 Other | | 0.01345 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3350 ave 3350 max 3350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 87488 ave 87488 max 87488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87488 Ave neighs/atom = 21.872 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.189051298077, Press = 409.996333949985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.047 | 7.047 | 7.047 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 148.15495 148.15495 -4.1521797 -4.1521797 294.64847 294.64847 795712.51 795712.51 227.85525 227.85525 11000 145.4762 145.4762 -3.8663351 -3.8663351 288.91326 288.91326 946455.92 946455.92 184.09412 184.09412 Loop time of 1.69184 on 1 procs for 1000 steps with 4000 atoms Performance: 51.069 ns/day, 0.470 hours/ns, 591.071 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4211 | 1.4211 | 1.4211 | 0.0 | 84.00 Neigh | 0.096972 | 0.096972 | 0.096972 | 0.0 | 5.73 Comm | 0.022022 | 0.022022 | 0.022022 | 0.0 | 1.30 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.13895 | 0.13895 | 0.13895 | 0.0 | 8.21 Other | | 0.0128 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3133 ave 3133 max 3133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73818 ave 73818 max 73818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73818 Ave neighs/atom = 18.4545 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.206425635312, Press = 376.215324253333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.054 | 7.054 | 7.054 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 145.4762 145.4762 -3.8663351 -3.8663351 288.91326 288.91326 946455.92 946455.92 184.09412 184.09412 12000 149.7289 149.7289 -3.0347679 -3.0347679 295.53168 295.53168 1123931.7 1123931.7 155.71183 155.71183 Loop time of 1.61225 on 1 procs for 1000 steps with 4000 atoms Performance: 53.590 ns/day, 0.448 hours/ns, 620.250 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3321 | 1.3321 | 1.3321 | 0.0 | 82.63 Neigh | 0.09753 | 0.09753 | 0.09753 | 0.0 | 6.05 Comm | 0.021865 | 0.021865 | 0.021865 | 0.0 | 1.36 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14725 | 0.14725 | 0.14725 | 0.0 | 9.13 Other | | 0.01344 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2902 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61972 ave 61972 max 61972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61972 Ave neighs/atom = 15.493 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.168176251028, Press = 347.157057001952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.062 | 7.062 | 7.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 149.7289 149.7289 -3.0347679 -3.0347679 295.53168 295.53168 1123931.7 1123931.7 155.71183 155.71183 13000 146.72849 146.72849 -2.92521 -2.92521 289.51524 289.51524 1332841.3 1332841.3 126.02483 126.02483 Loop time of 1.32708 on 1 procs for 1000 steps with 4000 atoms Performance: 65.105 ns/day, 0.369 hours/ns, 753.535 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0709 | 1.0709 | 1.0709 | 0.0 | 80.69 Neigh | 0.083515 | 0.083515 | 0.083515 | 0.0 | 6.29 Comm | 0.019757 | 0.019757 | 0.019757 | 0.0 | 1.49 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14057 | 0.14057 | 0.14057 | 0.0 | 10.59 Other | | 0.01234 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2702 ave 2702 max 2702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52102 ave 52102 max 52102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52102 Ave neighs/atom = 13.0255 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.228753471689, Press = 321.815989123911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.07 | 7.07 | 7.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 146.72849 146.72849 -2.92521 -2.92521 289.51524 289.51524 1332841.3 1332841.3 126.02483 126.02483 14000 146.9774 146.9774 -2.0355837 -2.0355837 288.27572 288.27572 1576792.7 1576792.7 107.29242 107.29242 Loop time of 1.08335 on 1 procs for 1000 steps with 4000 atoms Performance: 79.753 ns/day, 0.301 hours/ns, 923.067 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84964 | 0.84964 | 0.84964 | 0.0 | 78.43 Neigh | 0.073605 | 0.073605 | 0.073605 | 0.0 | 6.79 Comm | 0.017736 | 0.017736 | 0.017736 | 0.0 | 1.64 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13137 | 0.13137 | 0.13137 | 0.0 | 12.13 Other | | 0.01097 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2460 ave 2460 max 2460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44146 ave 44146 max 44146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44146 Ave neighs/atom = 11.0365 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.22044222383, Press = 299.407098480638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.078 | 7.078 | 7.078 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 146.9774 146.9774 -2.0355837 -2.0355837 288.27572 288.27572 1576792.7 1576792.7 107.29242 107.29242 15000 148.52742 148.52742 -1.8090067 -1.8090067 290.83601 290.83601 1862714.6 1862714.6 90.642087 90.642087 Loop time of 0.897387 on 1 procs for 1000 steps with 4000 atoms Performance: 96.280 ns/day, 0.249 hours/ns, 1114.346 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68393 | 0.68393 | 0.68393 | 0.0 | 76.21 Neigh | 0.064069 | 0.064069 | 0.064069 | 0.0 | 7.14 Comm | 0.015398 | 0.015398 | 0.015398 | 0.0 | 1.72 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.12409 | 0.12409 | 0.12409 | 0.0 | 13.83 Other | | 0.009863 | | | 1.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2260 ave 2260 max 2260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37332 ave 37332 max 37332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37332 Ave neighs/atom = 9.333 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.190613056386, Press = 279.544034953031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.098 | 7.098 | 7.098 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 148.52742 148.52742 -1.8090067 -1.8090067 290.83601 290.83601 1862714.6 1862714.6 90.642087 90.642087 16000 149.84617 149.84617 -1.4572453 -1.4572453 292.70673 292.70673 2198798.3 2198798.3 76.666032 76.666032 Loop time of 0.968687 on 1 procs for 1000 steps with 4000 atoms Performance: 89.193 ns/day, 0.269 hours/ns, 1032.325 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73666 | 0.73666 | 0.73666 | 0.0 | 76.05 Neigh | 0.062602 | 0.062602 | 0.062602 | 0.0 | 6.46 Comm | 0.016628 | 0.016628 | 0.016628 | 0.0 | 1.72 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14087 | 0.14087 | 0.14087 | 0.0 | 14.54 Other | | 0.0119 | | | 1.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2102 ave 2102 max 2102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31700 ave 31700 max 31700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31700 Ave neighs/atom = 7.925 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.24081951647, Press = 261.861168975528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.108 | 7.108 | 7.108 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 149.84617 149.84617 -1.4572453 -1.4572453 292.70673 292.70673 2198798.3 2198798.3 76.666032 76.666032 17000 151.38309 151.38309 -1.35806 -1.35806 295.48811 295.48811 2592333.7 2592333.7 65.245481 65.245481 Loop time of 0.856417 on 1 procs for 1000 steps with 4000 atoms Performance: 100.885 ns/day, 0.238 hours/ns, 1167.656 timesteps/s 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63715 | 0.63715 | 0.63715 | 0.0 | 74.40 Neigh | 0.05414 | 0.05414 | 0.05414 | 0.0 | 6.32 Comm | 0.015487 | 0.015487 | 0.015487 | 0.0 | 1.81 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.13815 | 0.13815 | 0.13815 | 0.0 | 16.13 Other | | 0.01146 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1993 ave 1993 max 1993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27038 ave 27038 max 27038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27038 Ave neighs/atom = 6.7595 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.246576643693, Press = 246.005881840169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.132 | 7.132 | 7.132 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 151.38309 151.38309 -1.35806 -1.35806 295.48811 295.48811 2592333.7 2592333.7 65.245481 65.245481 18000 149.76456 149.76456 -1.1365944 -1.1365944 291.92851 291.92851 3053439.8 3053439.8 54.37285 54.37285 Loop time of 0.756403 on 1 procs for 1000 steps with 4000 atoms Performance: 114.225 ns/day, 0.210 hours/ns, 1322.047 timesteps/s 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54685 | 0.54685 | 0.54685 | 0.0 | 72.30 Neigh | 0.04963 | 0.04963 | 0.04963 | 0.0 | 6.56 Comm | 0.014651 | 0.014651 | 0.014651 | 0.0 | 1.94 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13433 | 0.13433 | 0.13433 | 0.0 | 17.76 Other | | 0.01091 | | | 1.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1956 ave 1956 max 1956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22794 ave 22794 max 22794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22794 Ave neighs/atom = 5.6985 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.227536152558, Press = 231.73548550817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.145 | 7.145 | 7.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 149.76456 149.76456 -1.1365944 -1.1365944 291.92851 291.92851 3053439.8 3053439.8 54.37285 54.37285 19000 151.12535 151.12535 -1.0574144 -1.0574144 294.40788 294.40788 3593823.8 3593823.8 45.965198 45.965198 Loop time of 0.753318 on 1 procs for 1000 steps with 4000 atoms Performance: 114.693 ns/day, 0.209 hours/ns, 1327.461 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53387 | 0.53387 | 0.53387 | 0.0 | 70.87 Neigh | 0.050394 | 0.050394 | 0.050394 | 0.0 | 6.69 Comm | 0.015447 | 0.015447 | 0.015447 | 0.0 | 2.05 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.14183 | 0.14183 | 0.14183 | 0.0 | 18.83 Other | | 0.01176 | | | 1.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1902 ave 1902 max 1902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19086 ave 19086 max 19086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19086 Ave neighs/atom = 4.7715 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.224191388438, Press = 218.851543873866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.173 | 7.173 | 7.173 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 151.12535 151.12535 -1.0574144 -1.0574144 294.40788 294.40788 3593823.8 3593823.8 45.965198 45.965198 20000 151.27715 151.27715 -0.75487185 -0.75487185 294.11626 294.11626 4226397.3 4226397.3 39.472218 39.472218 Loop time of 0.688157 on 1 procs for 1000 steps with 4000 atoms Performance: 125.553 ns/day, 0.191 hours/ns, 1453.157 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47527 | 0.47527 | 0.47527 | 0.0 | 69.06 Neigh | 0.045614 | 0.045614 | 0.045614 | 0.0 | 6.63 Comm | 0.014777 | 0.014777 | 0.014777 | 0.0 | 2.15 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14088 | 0.14088 | 0.14088 | 0.0 | 20.47 Other | | 0.01158 | | | 1.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1802 ave 1802 max 1802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16416 ave 16416 max 16416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16416 Ave neighs/atom = 4.104 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.187964897778, Press = 207.161637244099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.188 | 7.188 | 7.188 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 151.27715 151.27715 -0.75487185 -0.75487185 294.11626 294.11626 4226397.3 4226397.3 39.472218 39.472218 21000 150.32562 150.32562 -0.91517755 -0.91517755 292.58557 292.58557 4968795 4968795 32.660839 32.660839 Loop time of 0.633528 on 1 procs for 1000 steps with 4000 atoms Performance: 136.379 ns/day, 0.176 hours/ns, 1578.462 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42401 | 0.42401 | 0.42401 | 0.0 | 66.93 Neigh | 0.043881 | 0.043881 | 0.043881 | 0.0 | 6.93 Comm | 0.014208 | 0.014208 | 0.014208 | 0.0 | 2.24 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.14003 | 0.14003 | 0.14003 | 0.0 | 22.10 Other | | 0.01138 | | | 1.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1693 ave 1693 max 1693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13796 ave 13796 max 13796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13796 Ave neighs/atom = 3.449 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.185401750821, Press = 196.529874701395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.221 | 7.221 | 7.221 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 150.32562 150.32562 -0.91517755 -0.91517755 292.58557 292.58557 4968795 4968795 32.660839 32.660839 22000 150.77474 150.77474 -0.65288133 -0.65288133 292.947 292.947 5837596.7 5837596.7 28.020911 28.020911 Loop time of 0.538124 on 1 procs for 1000 steps with 4000 atoms Performance: 160.558 ns/day, 0.149 hours/ns, 1858.307 timesteps/s 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34664 | 0.34664 | 0.34664 | 0.0 | 64.42 Neigh | 0.038834 | 0.038834 | 0.038834 | 0.0 | 7.22 Comm | 0.012365 | 0.012365 | 0.012365 | 0.0 | 2.30 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.13012 | 0.13012 | 0.13012 | 0.0 | 24.18 Other | | 0.01012 | | | 1.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1548 ave 1548 max 1548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11898 ave 11898 max 11898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11898 Ave neighs/atom = 2.9745 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.1971437065, Press = 186.822808112903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.258 | 7.258 | 7.258 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 150.77474 150.77474 -0.65288133 -0.65288133 292.947 292.947 5837596.7 5837596.7 28.020911 28.020911 23000 153.74385 153.74385 -0.68757743 -0.68757743 298.75807 298.75807 6852903.4 6852903.4 24.238031 24.238031 Loop time of 0.620386 on 1 procs for 1000 steps with 4000 atoms Performance: 139.268 ns/day, 0.172 hours/ns, 1611.900 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39795 | 0.39795 | 0.39795 | 0.0 | 64.15 Neigh | 0.046004 | 0.046004 | 0.046004 | 0.0 | 7.42 Comm | 0.013739 | 0.013739 | 0.013739 | 0.0 | 2.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Modify | 0.15048 | 0.15048 | 0.15048 | 0.0 | 24.26 Other | | 0.01218 | | | 1.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1418 ave 1418 max 1418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10224 ave 10224 max 10224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10224 Ave neighs/atom = 2.556 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.185568565601, Press = 177.932098072649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.298 | 7.298 | 7.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 153.74385 153.74385 -0.68757743 -0.68757743 298.75807 298.75807 6852903.4 6852903.4 24.238031 24.238031 24000 149.83881 149.83881 -0.48320604 -0.48320604 290.80814 290.80814 8041556.9 8041556.9 20.065367 20.065367 Loop time of 0.477876 on 1 procs for 1000 steps with 4000 atoms Performance: 180.800 ns/day, 0.133 hours/ns, 2092.593 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2926 | 0.2926 | 0.2926 | 0.0 | 61.23 Neigh | 0.036294 | 0.036294 | 0.036294 | 0.0 | 7.59 Comm | 0.01088 | 0.01088 | 0.01088 | 0.0 | 2.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.12854 | 0.12854 | 0.12854 | 0.0 | 26.90 Other | | 0.009527 | | | 1.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1337 ave 1337 max 1337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 2.1305 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.160396988216, Press = 169.769135136889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.342 | 7.342 | 7.342 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 149.83881 149.83881 -0.48320604 -0.48320604 290.80814 290.80814 8041556.9 8041556.9 20.065367 20.065367 25000 150.6214 150.6214 -0.27303411 -0.27303411 291.91552 291.91552 9428744.9 9428744.9 17.295379 17.295379 Loop time of 0.502413 on 1 procs for 1000 steps with 4000 atoms Performance: 171.970 ns/day, 0.140 hours/ns, 1990.394 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30267 | 0.30267 | 0.30267 | 0.0 | 60.24 Neigh | 0.039152 | 0.039152 | 0.039152 | 0.0 | 7.79 Comm | 0.011429 | 0.011429 | 0.011429 | 0.0 | 2.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.1384 | 0.1384 | 0.1384 | 0.0 | 27.55 Other | | 0.01074 | | | 2.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1265 ave 1265 max 1265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7540 ave 7540 max 7540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7540 Ave neighs/atom = 1.885 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.10180285794, Press = 162.25279275794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.391 | 7.391 | 7.391 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 150.6214 150.6214 -0.27303411 -0.27303411 291.91552 291.91552 9428744.9 9428744.9 17.295379 17.295379 26000 150.18369 150.18369 -0.43630364 -0.43630364 291.38459 291.38459 11050925 11050925 14.614907 14.614907 Loop time of 0.473609 on 1 procs for 1000 steps with 4000 atoms Performance: 182.429 ns/day, 0.132 hours/ns, 2111.446 timesteps/s 101.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27722 | 0.27722 | 0.27722 | 0.0 | 58.53 Neigh | 0.038794 | 0.038794 | 0.038794 | 0.0 | 8.19 Comm | 0.010707 | 0.010707 | 0.010707 | 0.0 | 2.26 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.13657 | 0.13657 | 0.13657 | 0.0 | 28.84 Other | | 0.01029 | | | 2.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6352 ave 6352 max 6352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6352 Ave neighs/atom = 1.588 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.081893416922, Press = 155.317511263597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.443 | 7.443 | 7.443 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 150.18369 150.18369 -0.43630364 -0.43630364 291.38459 291.38459 11050925 11050925 14.614907 14.614907 27000 150.94338 150.94338 -0.2580548 -0.2580548 292.50942 292.50942 12954581 12954581 12.551451 12.551451 Loop time of 0.505938 on 1 procs for 1000 steps with 4000 atoms Performance: 170.772 ns/day, 0.141 hours/ns, 1976.527 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29302 | 0.29302 | 0.29302 | 0.0 | 57.92 Neigh | 0.042369 | 0.042369 | 0.042369 | 0.0 | 8.37 Comm | 0.01094 | 0.01094 | 0.01094 | 0.0 | 2.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Modify | 0.14803 | 0.14803 | 0.14803 | 0.0 | 29.26 Other | | 0.01154 | | | 2.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1069 ave 1069 max 1069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 1.355 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.103463071886, Press = 148.907342163743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.531 | 7.531 | 7.531 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 150.94338 150.94338 -0.2580548 -0.2580548 292.50942 292.50942 12954581 12954581 12.551451 12.551451 28000 153.28817 153.28817 -0.19912645 -0.19912645 296.93158 296.93158 15176492 15176492 10.861467 10.861467 Loop time of 0.439047 on 1 procs for 1000 steps with 4000 atoms Performance: 196.790 ns/day, 0.122 hours/ns, 2277.660 timesteps/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24492 | 0.24492 | 0.24492 | 0.0 | 55.78 Neigh | 0.038372 | 0.038372 | 0.038372 | 0.0 | 8.74 Comm | 0.0097423 | 0.0097423 | 0.0097423 | 0.0 | 2.22 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.01 Modify | 0.13579 | 0.13579 | 0.13579 | 0.0 | 30.93 Other | | 0.0102 | | | 2.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1060 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4596 ave 4596 max 4596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4596 Ave neighs/atom = 1.149 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.107433213794, Press = 142.963837749386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.595 | 7.595 | 7.595 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 153.28817 153.28817 -0.19912645 -0.19912645 296.93158 296.93158 15176492 15176492 10.861467 10.861467 29000 148.09115 148.09115 -0.2795505 -0.2795505 287.03317 287.03317 17770990 17770990 8.9239125 8.9239125 Loop time of 0.426537 on 1 procs for 1000 steps with 4000 atoms Performance: 202.562 ns/day, 0.118 hours/ns, 2344.462 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23189 | 0.23189 | 0.23189 | 0.0 | 54.37 Neigh | 0.03834 | 0.03834 | 0.03834 | 0.0 | 8.99 Comm | 0.0095241 | 0.0095241 | 0.0095241 | 0.0 | 2.23 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.01 Modify | 0.13653 | 0.13653 | 0.13653 | 0.0 | 32.01 Other | | 0.01023 | | | 2.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1009 ave 1009 max 1009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3856 ave 3856 max 3856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3856 Ave neighs/atom = 0.964 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.0783765567, Press = 137.441610657883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.701 | 7.701 | 7.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 148.09115 148.09115 -0.2795505 -0.2795505 287.03317 287.03317 17770990 17770990 8.9239125 8.9239125 30000 152.04578 152.04578 -0.13777347 -0.13777347 294.40941 294.40941 20798140 20798140 7.8532283 7.8532283 Loop time of 0.38945 on 1 procs for 1000 steps with 4000 atoms Performance: 221.851 ns/day, 0.108 hours/ns, 2567.723 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20274 | 0.20274 | 0.20274 | 0.0 | 52.06 Neigh | 0.037537 | 0.037537 | 0.037537 | 0.0 | 9.64 Comm | 0.0092056 | 0.0092056 | 0.0092056 | 0.0 | 2.36 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.13079 | 0.13079 | 0.13079 | 0.0 | 33.58 Other | | 0.009157 | | | 2.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 967 ave 967 max 967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3292 ave 3292 max 3292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3292 Ave neighs/atom = 0.823 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.042854988171, Press = 132.302053384866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.819 | 7.819 | 7.819 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 152.04578 152.04578 -0.13777347 -0.13777347 294.40941 294.40941 20798140 20798140 7.8532283 7.8532283 31000 151.801 151.801 -0.14909021 -0.14909021 293.95776 293.95776 24337970 24337970 6.6820172 6.6820172 Loop time of 0.396432 on 1 procs for 1000 steps with 4000 atoms Performance: 217.944 ns/day, 0.110 hours/ns, 2522.500 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20388 | 0.20388 | 0.20388 | 0.0 | 51.43 Neigh | 0.039325 | 0.039325 | 0.039325 | 0.0 | 9.92 Comm | 0.0088208 | 0.0088208 | 0.0088208 | 0.0 | 2.23 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.13466 | 0.13466 | 0.13466 | 0.0 | 33.97 Other | | 0.009726 | | | 2.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 905 ave 905 max 905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2866 ave 2866 max 2866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2866 Ave neighs/atom = 0.7165 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.023116027938, Press = 127.509007045339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.949 | 7.949 | 7.949 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 151.801 151.801 -0.14909021 -0.14909021 293.95776 293.95776 24337970 24337970 6.6820172 6.6820172 32000 153.92854 153.92854 0.090215108 0.090215108 297.61067 297.61067 28480863 28480863 5.8335874 5.8335874 Loop time of 0.374273 on 1 procs for 1000 steps with 4000 atoms Performance: 230.847 ns/day, 0.104 hours/ns, 2671.846 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18805 | 0.18805 | 0.18805 | 0.0 | 50.24 Neigh | 0.03742 | 0.03742 | 0.03742 | 0.0 | 10.00 Comm | 0.0081673 | 0.0081673 | 0.0081673 | 0.0 | 2.18 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.13133 | 0.13133 | 0.13133 | 0.0 | 35.09 Other | | 0.009285 | | | 2.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 845 ave 845 max 845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2356 ave 2356 max 2356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2356 Ave neighs/atom = 0.589 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.044389595901, Press = 123.03186337088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.091 | 8.091 | 8.091 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 153.92854 153.92854 0.090215108 0.090215108 297.61067 297.61067 28480863 28480863 5.8335874 5.8335874 33000 151.15135 151.15135 -0.12081115 -0.12081115 292.64626 292.64626 33309735 33309735 4.8567374 4.8567374 Loop time of 0.412284 on 1 procs for 1000 steps with 4000 atoms Performance: 209.564 ns/day, 0.115 hours/ns, 2425.513 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20344 | 0.20344 | 0.20344 | 0.0 | 49.34 Neigh | 0.044414 | 0.044414 | 0.044414 | 0.0 | 10.77 Comm | 0.0089495 | 0.0089495 | 0.0089495 | 0.0 | 2.17 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.01 Modify | 0.14479 | 0.14479 | 0.14479 | 0.0 | 35.12 Other | | 0.01066 | | | 2.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 786 ave 786 max 786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2078 ave 2078 max 2078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2078 Ave neighs/atom = 0.5195 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.02367320388, Press = 118.840572510243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.248 | 8.248 | 8.248 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 151.15135 151.15135 -0.12081115 -0.12081115 292.64626 292.64626 33309735 33309735 4.8567374 4.8567374 34000 148.65353 148.65353 -0.10003073 -0.10003073 287.77386 287.77386 38945752 38945752 4.0953924 4.0953924 Loop time of 0.464198 on 1 procs for 1000 steps with 4000 atoms Performance: 186.128 ns/day, 0.129 hours/ns, 2154.254 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22645 | 0.22645 | 0.22645 | 0.0 | 48.78 Neigh | 0.054416 | 0.054416 | 0.054416 | 0.0 | 11.72 Comm | 0.010803 | 0.010803 | 0.010803 | 0.0 | 2.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.01 Modify | 0.16034 | 0.16034 | 0.16034 | 0.0 | 34.54 Other | | 0.01216 | | | 2.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 767 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1834 ave 1834 max 1834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1834 Ave neighs/atom = 0.4585 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.998719703809, Press = 114.911198050424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.418 | 8.418 | 8.418 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 148.65353 148.65353 -0.10003073 -0.10003073 287.77386 287.77386 38945752 38945752 4.0953924 4.0953924 35000 151.40571 151.40571 -0.052615714 -0.052615714 293.00641 293.00641 45516329 45516329 3.5639267 3.5639267 Loop time of 0.386535 on 1 procs for 1000 steps with 4000 atoms Performance: 223.524 ns/day, 0.107 hours/ns, 2587.088 timesteps/s 100.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17887 | 0.17887 | 0.17887 | 0.0 | 46.27 Neigh | 0.049232 | 0.049232 | 0.049232 | 0.0 | 12.74 Comm | 0.0082715 | 0.0082715 | 0.0082715 | 0.0 | 2.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.14024 | 0.14024 | 0.14024 | 0.0 | 36.28 Other | | 0.00989 | | | 2.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 711 ave 711 max 711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1476 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1476 Ave neighs/atom = 0.369 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.983953577072, Press = 111.221304351227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.669 | 8.669 | 8.669 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 151.40571 151.40571 -0.052615714 -0.052615714 293.00641 293.00641 45516329 45516329 3.5639267 3.5639267 36000 151.44117 151.44117 -0.083070635 -0.083070635 293.13392 293.13392 53202407 53202407 3.0434801 3.0434801 Loop time of 0.378712 on 1 procs for 1000 steps with 4000 atoms Performance: 228.142 ns/day, 0.105 hours/ns, 2640.529 timesteps/s 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17139 | 0.17139 | 0.17139 | 0.0 | 45.26 Neigh | 0.049753 | 0.049753 | 0.049753 | 0.0 | 13.14 Comm | 0.0079541 | 0.0079541 | 0.0079541 | 0.0 | 2.10 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.01 Modify | 0.13972 | 0.13972 | 0.13972 | 0.0 | 36.89 Other | | 0.009868 | | | 2.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 660 ave 660 max 660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1288 Ave neighs/atom = 0.322 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.988451830718, Press = 107.751041080189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.948 | 8.948 | 8.948 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 151.44117 151.44117 -0.083070635 -0.083070635 293.13392 293.13392 53202407 53202407 3.0434801 3.0434801 37000 151.71497 151.71497 -0.12895348 -0.12895348 293.75237 293.75237 62181227 62181227 2.6059851 2.6059851 Loop time of 0.317506 on 1 procs for 1000 steps with 4000 atoms Performance: 272.121 ns/day, 0.088 hours/ns, 3149.546 timesteps/s 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13612 | 0.13612 | 0.13612 | 0.0 | 42.87 Neigh | 0.044957 | 0.044957 | 0.044957 | 0.0 | 14.16 Comm | 0.0064609 | 0.0064609 | 0.0064609 | 0.0 | 2.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.12179 | 0.12179 | 0.12179 | 0.0 | 38.36 Other | | 0.008154 | | | 2.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 628 ave 628 max 628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1148 ave 1148 max 1148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1148 Ave neighs/atom = 0.287 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.0111218464, Press = 104.482293805143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.256 | 9.256 | 9.256 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 151.71497 151.71497 -0.12895348 -0.12895348 293.75237 293.75237 62181227 62181227 2.6059851 2.6059851 38000 153.74087 153.74087 -0.07372693 -0.07372693 297.56477 297.56477 72630436 72630436 2.2610187 2.2610187 Loop time of 0.369743 on 1 procs for 1000 steps with 4000 atoms Performance: 233.676 ns/day, 0.103 hours/ns, 2704.580 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15832 | 0.15832 | 0.15832 | 0.0 | 42.82 Neigh | 0.058139 | 0.058139 | 0.058139 | 0.0 | 15.72 Comm | 0.0074654 | 0.0074654 | 0.0074654 | 0.0 | 2.02 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Modify | 0.13625 | 0.13625 | 0.13625 | 0.0 | 36.85 Other | | 0.009537 | | | 2.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 609 ave 609 max 609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 992 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 992 Ave neighs/atom = 0.248 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.997119257305, Press = 101.398539751326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.594 | 9.594 | 9.594 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 153.74087 153.74087 -0.07372693 -0.07372693 297.56477 297.56477 72630436 72630436 2.2610187 2.2610187 39000 149.87005 149.87005 -0.070564304 -0.070564304 290.07029 290.07029 84840081 84840081 1.8871166 1.8871166 Loop time of 0.442709 on 1 procs for 1000 steps with 4000 atoms Performance: 195.162 ns/day, 0.123 hours/ns, 2258.820 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18721 | 0.18721 | 0.18721 | 0.0 | 42.29 Neigh | 0.077307 | 0.077307 | 0.077307 | 0.0 | 17.46 Comm | 0.0089245 | 0.0089245 | 0.0089245 | 0.0 | 2.02 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.15747 | 0.15747 | 0.15747 | 0.0 | 35.57 Other | | 0.01175 | | | 2.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 587 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 836 ave 836 max 836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 836 Ave neighs/atom = 0.209 Neighbor list builds = 44 Dangerous builds = 0 if "${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: 0:01:10