# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5213917642831802*${_u_distance} variable latticeconst_converted equal 3.5213917642831802*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52139176428318 Lattice spacing in x,y,z = 3.52139 3.52139 3.52139 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2139 35.2139 35.2139) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000346184 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_078420412697_000-files/b'library.Ni_asadi.meam' Ni ./SM_078420412697_000-files/b'Ni_asadi.meam' Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43665.9620060214 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9620060214/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9620060214/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9620060214/(1*1*${_u_distance}) variable V0_metal equal 43665.9620060214/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43665.9620060214*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43665.9620060214 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17648.467 -17648.467 -17800 -17800 293.15 293.15 43665.962 43665.962 3706.5382 3706.5382 1000 -17499.7 -17499.7 -17657.624 -17657.624 305.51528 305.51528 43970.438 43970.438 1853.7716 1853.7716 Loop time of 89.4653 on 1 procs for 1000 steps with 4000 atoms Performance: 0.966 ns/day, 24.851 hours/ns, 11.178 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 | 88.866 | 88.866 | 88.866 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099928 | 0.099928 | 0.099928 | 0.0 | 0.11 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.39897 | 0.39897 | 0.39897 | 0.0 | 0.45 Other | | 0.1001 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156000 ave 156000 max 156000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17499.7 -17499.7 -17657.624 -17657.624 305.51528 305.51528 43970.438 43970.438 1853.7716 1853.7716 2000 -17498.301 -17498.301 -17654.174 -17654.174 301.54737 301.54737 44027.867 44027.867 -669.52136 -669.52136 Loop time of 91.3521 on 1 procs for 1000 steps with 4000 atoms Performance: 0.946 ns/day, 25.376 hours/ns, 10.947 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.87 | 90.87 | 90.87 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099146 | 0.099146 | 0.099146 | 0.0 | 0.11 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.34215 | 0.34215 | 0.34215 | 0.0 | 0.37 Other | | 0.04048 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157011 ave 157011 max 157011 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314022 ave 314022 max 314022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314022 Ave neighs/atom = 78.5055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17498.301 -17498.301 -17654.174 -17654.174 301.54737 301.54737 44027.867 44027.867 -669.52136 -669.52136 3000 -17507.433 -17507.433 -17653.552 -17653.552 282.67572 282.67572 44037.881 44037.881 -1234.2143 -1234.2143 Loop time of 86.7742 on 1 procs for 1000 steps with 4000 atoms Performance: 0.996 ns/day, 24.104 hours/ns, 11.524 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.257 | 86.257 | 86.257 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11975 | 0.11975 | 0.11975 | 0.0 | 0.14 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.33723 | 0.33723 | 0.33723 | 0.0 | 0.39 Other | | 0.06029 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157064 ave 157064 max 157064 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314128 ave 314128 max 314128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314128 Ave neighs/atom = 78.532 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17507.433 -17507.433 -17653.552 -17653.552 282.67572 282.67572 44037.881 44037.881 -1234.2143 -1234.2143 4000 -17499.56 -17499.56 -17650.201 -17650.201 291.42511 291.42511 44041.741 44041.741 -989.1991 -989.1991 Loop time of 83.3429 on 1 procs for 1000 steps with 4000 atoms Performance: 1.037 ns/day, 23.151 hours/ns, 11.999 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.904 | 82.904 | 82.904 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090838 | 0.090838 | 0.090838 | 0.0 | 0.11 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.30788 | 0.30788 | 0.30788 | 0.0 | 0.37 Other | | 0.04021 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157069 ave 157069 max 157069 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314138 ave 314138 max 314138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314138 Ave neighs/atom = 78.5345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17499.56 -17499.56 -17650.201 -17650.201 291.42511 291.42511 44041.741 44041.741 -989.1991 -989.1991 5000 -17501.388 -17501.388 -17654.629 -17654.629 296.45495 296.45495 44027.12 44027.12 -626.79573 -626.79573 Loop time of 85.8696 on 1 procs for 1000 steps with 4000 atoms Performance: 1.006 ns/day, 23.853 hours/ns, 11.646 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.372 | 85.372 | 85.372 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12042 | 0.12042 | 0.12042 | 0.0 | 0.14 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.337 | 0.337 | 0.337 | 0.0 | 0.39 Other | | 0.04038 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157067 ave 157067 max 157067 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314134 ave 314134 max 314134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314134 Ave neighs/atom = 78.5335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.310660967347, Press = -517.667756587295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17501.388 -17501.388 -17654.629 -17654.629 296.45495 296.45495 44027.12 44027.12 -626.79573 -626.79573 6000 -17505.571 -17505.571 -17655.664 -17655.664 290.36414 290.36414 43987.503 43987.503 947.9972 947.9972 Loop time of 81.4189 on 1 procs for 1000 steps with 4000 atoms Performance: 1.061 ns/day, 22.616 hours/ns, 12.282 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.976 | 80.976 | 80.976 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039802 | 0.039802 | 0.039802 | 0.0 | 0.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3426 | 0.3426 | 0.3426 | 0.0 | 0.42 Other | | 0.06018 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157021 ave 157021 max 157021 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314042 ave 314042 max 314042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314042 Ave neighs/atom = 78.5105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.650925637522, Press = -37.3333710227486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17505.571 -17505.571 -17655.664 -17655.664 290.36414 290.36414 43987.503 43987.503 947.9972 947.9972 7000 -17499.626 -17499.626 -17655.714 -17655.714 301.9619 301.9619 43968.073 43968.073 1808.0444 1808.0444 Loop time of 79.1729 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 21.992 hours/ns, 12.631 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.732 | 78.732 | 78.732 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079595 | 0.079595 | 0.079595 | 0.0 | 0.10 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34168 | 0.34168 | 0.34168 | 0.0 | 0.43 Other | | 0.01991 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157061 ave 157061 max 157061 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314122 ave 314122 max 314122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314122 Ave neighs/atom = 78.5305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.352502169254, Press = -4.86689853483332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17499.626 -17499.626 -17655.714 -17655.714 301.9619 301.9619 43968.073 43968.073 1808.0444 1808.0444 8000 -17500.932 -17500.932 -17654.325 -17654.325 296.74931 296.74931 43966.043 43966.043 2074.8844 2074.8844 Loop time of 79.5183 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.088 hours/ns, 12.576 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.076 | 79.076 | 79.076 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079638 | 0.079638 | 0.079638 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29265 | 0.29265 | 0.29265 | 0.0 | 0.37 Other | | 0.07005 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157071 ave 157071 max 157071 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314142 ave 314142 max 314142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314142 Ave neighs/atom = 78.5355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.327459085558, Press = 19.3253091158786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17500.932 -17500.932 -17654.325 -17654.325 296.74931 296.74931 43966.043 43966.043 2074.8844 2074.8844 9000 -17503.898 -17503.898 -17655.678 -17655.678 293.62845 293.62845 44025.707 44025.707 -602.10529 -602.10529 Loop time of 78.1946 on 1 procs for 1000 steps with 4000 atoms Performance: 1.105 ns/day, 21.721 hours/ns, 12.789 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.682 | 77.682 | 77.682 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10983 | 0.10983 | 0.10983 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3626 | 0.3626 | 0.3626 | 0.0 | 0.46 Other | | 0.04016 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157074 ave 157074 max 157074 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314148 ave 314148 max 314148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314148 Ave neighs/atom = 78.537 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.787024740752, Press = 6.62368799183469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17503.898 -17503.898 -17655.678 -17655.678 293.62845 293.62845 44025.707 44025.707 -602.10529 -602.10529 10000 -17499.743 -17499.743 -17653.436 -17653.436 297.32981 297.32981 44038.374 44038.374 -947.52097 -947.52097 Loop time of 77.3793 on 1 procs for 1000 steps with 4000 atoms Performance: 1.117 ns/day, 21.494 hours/ns, 12.923 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.899 | 76.899 | 76.899 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1604 | 0.1604 | 0.1604 | 0.0 | 0.21 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.29933 | 0.29933 | 0.29933 | 0.0 | 0.39 Other | | 0.02004 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157000 ave 157000 max 157000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314000 ave 314000 max 314000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314000 Ave neighs/atom = 78.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.695576275052, Press = -1.53846779721744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17499.743 -17499.743 -17653.436 -17653.436 297.32981 297.32981 44038.374 44038.374 -947.52097 -947.52097 11000 -17502.952 -17502.952 -17652.906 -17652.906 290.09451 290.09451 44034.571 44034.571 -828.50265 -828.50265 Loop time of 75.8277 on 1 procs for 1000 steps with 4000 atoms Performance: 1.139 ns/day, 21.063 hours/ns, 13.188 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.415 | 75.415 | 75.415 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059815 | 0.059815 | 0.059815 | 0.0 | 0.08 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33273 | 0.33273 | 0.33273 | 0.0 | 0.44 Other | | 0.02009 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156991 ave 156991 max 156991 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313982 ave 313982 max 313982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313982 Ave neighs/atom = 78.4955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.525400609556, Press = -4.39038782499152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17502.952 -17502.952 -17652.906 -17652.906 290.09451 290.09451 44034.571 44034.571 -828.50265 -828.50265 12000 -17502.458 -17502.458 -17654.535 -17654.535 294.20267 294.20267 44032.95 44032.95 -825.24195 -825.24195 Loop time of 103.437 on 1 procs for 1000 steps with 4000 atoms Performance: 0.835 ns/day, 28.732 hours/ns, 9.668 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.88 | 102.88 | 102.88 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18992 | 0.18992 | 0.18992 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34255 | 0.34255 | 0.34255 | 0.0 | 0.33 Other | | 0.02007 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156996 ave 156996 max 156996 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313992 ave 313992 max 313992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313992 Ave neighs/atom = 78.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.513239652016, Press = -6.14528810205265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17502.458 -17502.458 -17654.535 -17654.535 294.20267 294.20267 44032.95 44032.95 -825.24195 -825.24195 13000 -17496.987 -17496.987 -17652.543 -17652.543 300.93409 300.93409 44015.251 44015.251 -8.6324782 -8.6324782 Loop time of 104.21 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.947 hours/ns, 9.596 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.62 | 103.62 | 103.62 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099734 | 0.099734 | 0.099734 | 0.0 | 0.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43113 | 0.43113 | 0.43113 | 0.0 | 0.41 Other | | 0.06021 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157032 ave 157032 max 157032 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314064 ave 314064 max 314064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314064 Ave neighs/atom = 78.516 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.673108728468, Press = -10.8446919121479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17496.987 -17496.987 -17652.543 -17652.543 300.93409 300.93409 44015.251 44015.251 -8.6324782 -8.6324782 14000 -17501.111 -17501.111 -17654.843 -17654.843 297.40469 297.40469 43958.187 43958.187 2158.0179 2158.0179 Loop time of 98.688 on 1 procs for 1000 steps with 4000 atoms Performance: 0.875 ns/day, 27.413 hours/ns, 10.133 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.083 | 98.083 | 98.083 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092383 | 0.092383 | 0.092383 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45275 | 0.45275 | 0.45275 | 0.0 | 0.46 Other | | 0.06019 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156996 ave 156996 max 156996 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313992 ave 313992 max 313992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313992 Ave neighs/atom = 78.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.578231274871, Press = -6.00600464231019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17501.111 -17501.111 -17654.843 -17654.843 297.40469 297.40469 43958.187 43958.187 2158.0179 2158.0179 15000 -17507.901 -17507.901 -17655.552 -17655.552 285.64043 285.64043 43970.941 43970.941 1486.6244 1486.6244 Loop time of 97.6549 on 1 procs for 1000 steps with 4000 atoms Performance: 0.885 ns/day, 27.126 hours/ns, 10.240 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.114 | 97.114 | 97.114 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079833 | 0.079833 | 0.079833 | 0.0 | 0.08 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40385 | 0.40385 | 0.40385 | 0.0 | 0.41 Other | | 0.05703 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157118 ave 157118 max 157118 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314236 ave 314236 max 314236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314236 Ave neighs/atom = 78.559 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.358348298333, Press = -0.83736102546854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17507.901 -17507.901 -17655.552 -17655.552 285.64043 285.64043 43970.941 43970.941 1486.6244 1486.6244 16000 -17504.492 -17504.492 -17655.846 -17655.846 292.80571 292.80571 43991.845 43991.845 642.06487 642.06487 Loop time of 99.6822 on 1 procs for 1000 steps with 4000 atoms Performance: 0.867 ns/day, 27.689 hours/ns, 10.032 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.149 | 99.149 | 99.149 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079662 | 0.079662 | 0.079662 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36336 | 0.36336 | 0.36336 | 0.0 | 0.36 Other | | 0.0903 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157049 ave 157049 max 157049 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314098 ave 314098 max 314098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314098 Ave neighs/atom = 78.5245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.337940593859, Press = 1.38085257215285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17504.492 -17504.492 -17655.846 -17655.846 292.80571 292.80571 43991.845 43991.845 642.06487 642.06487 17000 -17499.736 -17499.736 -17651.456 -17651.456 293.5137 293.5137 44027.348 44027.348 -505.87364 -505.87364 Loop time of 100.504 on 1 procs for 1000 steps with 4000 atoms Performance: 0.860 ns/day, 27.918 hours/ns, 9.950 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.909 | 99.909 | 99.909 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07923 | 0.07923 | 0.07923 | 0.0 | 0.08 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.47572 | 0.47572 | 0.47572 | 0.0 | 0.47 Other | | 0.04013 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157073 ave 157073 max 157073 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314146 ave 314146 max 314146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314146 Ave neighs/atom = 78.5365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.31956899327, Press = 1.65771516765811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17499.736 -17499.736 -17651.456 -17651.456 293.5137 293.5137 44027.348 44027.348 -505.87364 -505.87364 18000 -17503.763 -17503.763 -17655.773 -17655.773 294.07421 294.07421 44059.123 44059.123 -2034.8407 -2034.8407 Loop time of 96.519 on 1 procs for 1000 steps with 4000 atoms Performance: 0.895 ns/day, 26.811 hours/ns, 10.361 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.01 | 96.01 | 96.01 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061561 | 0.061561 | 0.061561 | 0.0 | 0.06 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36729 | 0.36729 | 0.36729 | 0.0 | 0.38 Other | | 0.08042 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157068 ave 157068 max 157068 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314136 ave 314136 max 314136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314136 Ave neighs/atom = 78.534 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.407861428649, Press = -0.493818855684123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17503.763 -17503.763 -17655.773 -17655.773 294.07421 294.07421 44059.123 44059.123 -2034.8407 -2034.8407 19000 -17503.45 -17503.45 -17655.583 -17655.583 294.31114 294.31114 44063.339 44063.339 -2186.7727 -2186.7727 Loop time of 99.3628 on 1 procs for 1000 steps with 4000 atoms Performance: 0.870 ns/day, 27.601 hours/ns, 10.064 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.769 | 98.769 | 98.769 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079658 | 0.079658 | 0.079658 | 0.0 | 0.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.47344 | 0.47344 | 0.47344 | 0.0 | 0.48 Other | | 0.04044 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156961 ave 156961 max 156961 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313922 ave 313922 max 313922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313922 Ave neighs/atom = 78.4805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.496153163084, Press = -3.92718159925409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17503.45 -17503.45 -17655.583 -17655.583 294.31114 294.31114 44063.339 44063.339 -2186.7727 -2186.7727 20000 -17497.461 -17497.461 -17651.084 -17651.084 297.19254 297.19254 44024.193 44024.193 -212.85701 -212.85701 Loop time of 97.9832 on 1 procs for 1000 steps with 4000 atoms Performance: 0.882 ns/day, 27.218 hours/ns, 10.206 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.459 | 97.459 | 97.459 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13979 | 0.13979 | 0.13979 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36364 | 0.36364 | 0.36364 | 0.0 | 0.37 Other | | 0.02036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156977 ave 156977 max 156977 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313954 ave 313954 max 313954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313954 Ave neighs/atom = 78.4885 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.514919367208, Press = -4.27756139635146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17497.461 -17497.461 -17651.084 -17651.084 297.19254 297.19254 44024.193 44024.193 -212.85701 -212.85701 21000 -17504.408 -17504.408 -17656.908 -17656.908 295.02095 295.02095 43999.925 43999.925 402.03359 402.03359 Loop time of 95.6022 on 1 procs for 1000 steps with 4000 atoms Performance: 0.904 ns/day, 26.556 hours/ns, 10.460 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.01 | 95.01 | 95.01 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1798 | 0.1798 | 0.1798 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33243 | 0.33243 | 0.33243 | 0.0 | 0.35 Other | | 0.0803 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157040 ave 157040 max 157040 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314080 ave 314080 max 314080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314080 Ave neighs/atom = 78.52 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.589428489098, Press = -2.02635295756177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17504.408 -17504.408 -17656.908 -17656.908 295.02095 295.02095 43999.925 43999.925 402.03359 402.03359 22000 -17501.778 -17501.778 -17649.576 -17649.576 285.92512 285.92512 43997.265 43997.265 737.34617 737.34617 Loop time of 95.5837 on 1 procs for 1000 steps with 4000 atoms Performance: 0.904 ns/day, 26.551 hours/ns, 10.462 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.938 | 94.938 | 94.938 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11042 | 0.11042 | 0.11042 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49497 | 0.49497 | 0.49497 | 0.0 | 0.52 Other | | 0.04047 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156999 ave 156999 max 156999 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313998 ave 313998 max 313998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313998 Ave neighs/atom = 78.4995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.526485438063, Press = -0.76432056491147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17501.778 -17501.778 -17649.576 -17649.576 285.92512 285.92512 43997.265 43997.265 737.34617 737.34617 23000 -17501.482 -17501.482 -17655.026 -17655.026 297.0415 297.0415 44008.576 44008.576 122.07298 122.07298 Loop time of 90.8131 on 1 procs for 1000 steps with 4000 atoms Performance: 0.951 ns/day, 25.226 hours/ns, 11.012 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.33 | 90.33 | 90.33 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079398 | 0.079398 | 0.079398 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36323 | 0.36323 | 0.36323 | 0.0 | 0.40 Other | | 0.04002 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157119 ave 157119 max 157119 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314238 ave 314238 max 314238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314238 Ave neighs/atom = 78.5595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.477826654485, Press = 0.416137902807411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17501.482 -17501.482 -17655.026 -17655.026 297.0415 297.0415 44008.576 44008.576 122.07298 122.07298 24000 -17505.968 -17505.968 -17657.162 -17657.162 292.49513 292.49513 44041.743 44041.743 -1467.7263 -1467.7263 Loop time of 89.3514 on 1 procs for 1000 steps with 4000 atoms Performance: 0.967 ns/day, 24.820 hours/ns, 11.192 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.913 | 88.913 | 88.913 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039241 | 0.039241 | 0.039241 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35871 | 0.35871 | 0.35871 | 0.0 | 0.40 Other | | 0.04061 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157051 ave 157051 max 157051 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314102 ave 314102 max 314102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314102 Ave neighs/atom = 78.5255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.400462661006, Press = 1.94327731154072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17505.968 -17505.968 -17657.162 -17657.162 292.49513 292.49513 44041.743 44041.743 -1467.7263 -1467.7263 25000 -17498.002 -17498.002 -17652.167 -17652.167 298.24249 298.24249 44082.869 44082.869 -2758.1981 -2758.1981 Loop time of 89.4488 on 1 procs for 1000 steps with 4000 atoms Performance: 0.966 ns/day, 24.847 hours/ns, 11.180 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.875 | 88.875 | 88.875 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080626 | 0.080626 | 0.080626 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41322 | 0.41322 | 0.41322 | 0.0 | 0.46 Other | | 0.08006 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156986 ave 156986 max 156986 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313972 ave 313972 max 313972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313972 Ave neighs/atom = 78.493 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.406438923592, Press = -0.509138638008682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17498.002 -17498.002 -17652.167 -17652.167 298.24249 298.24249 44082.869 44082.869 -2758.1981 -2758.1981 26000 -17505.083 -17505.083 -17654.687 -17654.687 289.4198 289.4198 44045.656 44045.656 -1465.1899 -1465.1899 Loop time of 91.6314 on 1 procs for 1000 steps with 4000 atoms Performance: 0.943 ns/day, 25.453 hours/ns, 10.913 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.129 | 91.129 | 91.129 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1598 | 0.1598 | 0.1598 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32225 | 0.32225 | 0.32225 | 0.0 | 0.35 Other | | 0.02022 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157024 ave 157024 max 157024 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314048 ave 314048 max 314048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314048 Ave neighs/atom = 78.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.436492640798, Press = -1.90481694582172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17505.083 -17505.083 -17654.687 -17654.687 289.4198 289.4198 44045.656 44045.656 -1465.1899 -1465.1899 27000 -17499.423 -17499.423 -17651.531 -17651.531 294.26253 294.26253 44018.995 44018.995 -110.24429 -110.24429 Loop time of 90.3524 on 1 procs for 1000 steps with 4000 atoms Performance: 0.956 ns/day, 25.098 hours/ns, 11.068 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.853 | 89.853 | 89.853 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080862 | 0.080862 | 0.080862 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3583 | 0.3583 | 0.3583 | 0.0 | 0.40 Other | | 0.06037 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156981 ave 156981 max 156981 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313962 ave 313962 max 313962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313962 Ave neighs/atom = 78.4905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.439002419199, Press = -2.03241500840919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17499.423 -17499.423 -17651.531 -17651.531 294.26253 294.26253 44018.995 44018.995 -110.24429 -110.24429 28000 -17503.005 -17503.005 -17655.219 -17655.219 294.46771 294.46771 43994.271 43994.271 685.21383 685.21383 Loop time of 91.9349 on 1 procs for 1000 steps with 4000 atoms Performance: 0.940 ns/day, 25.537 hours/ns, 10.877 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.479 | 91.479 | 91.479 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07957 | 0.07957 | 0.07957 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3562 | 0.3562 | 0.3562 | 0.0 | 0.39 Other | | 0.02022 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157129 ave 157129 max 157129 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314258 ave 314258 max 314258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314258 Ave neighs/atom = 78.5645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.45461764795, Press = -1.04553529278038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17503.005 -17503.005 -17655.219 -17655.219 294.46771 294.46771 43994.271 43994.271 685.21383 685.21383 29000 -17498.055 -17498.055 -17653.652 -17653.652 301.01349 301.01349 43973.593 43973.593 1748.6698 1748.6698 Loop time of 90.073 on 1 procs for 1000 steps with 4000 atoms Performance: 0.959 ns/day, 25.020 hours/ns, 11.102 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.47 | 89.47 | 89.47 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079692 | 0.079692 | 0.079692 | 0.0 | 0.09 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.4829 | 0.4829 | 0.4829 | 0.0 | 0.54 Other | | 0.04006 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157070 ave 157070 max 157070 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314140 ave 314140 max 314140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314140 Ave neighs/atom = 78.535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.542503620285, Press = 0.431465060592386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17498.055 -17498.055 -17653.652 -17653.652 301.01349 301.01349 43973.593 43973.593 1748.6698 1748.6698 30000 -17501.206 -17501.206 -17654.134 -17654.134 295.85031 295.85031 43992.474 43992.474 904.6457 904.6457 Loop time of 91.7697 on 1 procs for 1000 steps with 4000 atoms Performance: 0.941 ns/day, 25.492 hours/ns, 10.897 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.216 | 91.216 | 91.216 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1301 | 0.1301 | 0.1301 | 0.0 | 0.14 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38312 | 0.38312 | 0.38312 | 0.0 | 0.42 Other | | 0.04016 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157131 ave 157131 max 157131 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314262 ave 314262 max 314262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314262 Ave neighs/atom = 78.5655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.511806655359, Press = 2.77277596372733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17501.206 -17501.206 -17654.134 -17654.134 295.85031 295.85031 43992.474 43992.474 904.6457 904.6457 31000 -17504.73 -17504.73 -17655.029 -17655.029 290.76284 290.76284 44036.013 44036.013 -1016.1429 -1016.1429 Loop time of 90.5298 on 1 procs for 1000 steps with 4000 atoms Performance: 0.954 ns/day, 25.147 hours/ns, 11.046 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.967 | 89.967 | 89.967 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099531 | 0.099531 | 0.099531 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44299 | 0.44299 | 0.44299 | 0.0 | 0.49 Other | | 0.02064 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157097 ave 157097 max 157097 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314194 ave 314194 max 314194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314194 Ave neighs/atom = 78.5485 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.461122554917, Press = 0.93206602726219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17504.73 -17504.73 -17655.029 -17655.029 290.76284 290.76284 44036.013 44036.013 -1016.1429 -1016.1429 32000 -17501.319 -17501.319 -17652.144 -17652.144 291.78082 291.78082 44042.731 44042.731 -1107.9159 -1107.9159 Loop time of 92.4593 on 1 procs for 1000 steps with 4000 atoms Performance: 0.934 ns/day, 25.683 hours/ns, 10.816 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.827 | 91.827 | 91.827 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099515 | 0.099515 | 0.099515 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45275 | 0.45275 | 0.45275 | 0.0 | 0.49 Other | | 0.08016 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157044 ave 157044 max 157044 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314088 ave 314088 max 314088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314088 Ave neighs/atom = 78.522 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.448570694436, Press = -0.743102791887677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17501.319 -17501.319 -17652.144 -17652.144 291.78082 291.78082 44042.731 44042.731 -1107.9159 -1107.9159 33000 -17502.915 -17502.915 -17652.381 -17652.381 289.15176 289.15176 44033.586 44033.586 -871.96911 -871.96911 Loop time of 90.0616 on 1 procs for 1000 steps with 4000 atoms Performance: 0.959 ns/day, 25.017 hours/ns, 11.104 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.629 | 89.629 | 89.629 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09984 | 0.09984 | 0.09984 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27209 | 0.27209 | 0.27209 | 0.0 | 0.30 Other | | 0.06026 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157006 ave 157006 max 157006 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314012 ave 314012 max 314012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314012 Ave neighs/atom = 78.503 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.411551202149, Press = -1.53496632019867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17502.915 -17502.915 -17652.381 -17652.381 289.15176 289.15176 44033.586 44033.586 -871.96911 -871.96911 34000 -17508.653 -17508.653 -17657.913 -17657.913 288.75502 288.75502 43989.915 43989.915 745.8184 745.8184 Loop time of 89.2612 on 1 procs for 1000 steps with 4000 atoms Performance: 0.968 ns/day, 24.795 hours/ns, 11.203 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.864 | 88.864 | 88.864 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089488 | 0.089488 | 0.089488 | 0.0 | 0.10 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.28352 | 0.28352 | 0.28352 | 0.0 | 0.32 Other | | 0.0239 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157068 ave 157068 max 157068 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314136 ave 314136 max 314136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314136 Ave neighs/atom = 78.534 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.365101437011, Press = -2.1608637846692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17508.653 -17508.653 -17657.913 -17657.913 288.75502 288.75502 43989.915 43989.915 745.8184 745.8184 35000 -17501.217 -17501.217 -17654.358 -17654.358 296.26189 296.26189 43912.875 43912.875 4239.9508 4239.9508 Loop time of 89.0466 on 1 procs for 1000 steps with 4000 atoms Performance: 0.970 ns/day, 24.735 hours/ns, 11.230 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.529 | 88.529 | 88.529 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1582 | 0.1582 | 0.1582 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32465 | 0.32465 | 0.32465 | 0.0 | 0.36 Other | | 0.03468 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157032 ave 157032 max 157032 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314064 ave 314064 max 314064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314064 Ave neighs/atom = 78.516 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.307132040603, Press = -1.71310508936697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17501.217 -17501.217 -17654.358 -17654.358 296.26189 296.26189 43912.875 43912.875 4239.9508 4239.9508 36000 -17503.6 -17503.6 -17653.611 -17653.611 290.20505 290.20505 43971.993 43971.993 1674.775 1674.775 Loop time of 92.7268 on 1 procs for 1000 steps with 4000 atoms Performance: 0.932 ns/day, 25.757 hours/ns, 10.784 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.18 | 92.18 | 92.18 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11996 | 0.11996 | 0.11996 | 0.0 | 0.13 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.35633 | 0.35633 | 0.35633 | 0.0 | 0.38 Other | | 0.07011 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157206 ave 157206 max 157206 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314412 ave 314412 max 314412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314412 Ave neighs/atom = 78.603 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.249486384288, Press = 0.744764741345847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17503.6 -17503.6 -17653.611 -17653.611 290.20505 290.20505 43971.993 43971.993 1674.775 1674.775 37000 -17501.005 -17501.005 -17654.165 -17654.165 296.29864 296.29864 44009.117 44009.117 114.45915 114.45915 Loop time of 90.6833 on 1 procs for 1000 steps with 4000 atoms Performance: 0.953 ns/day, 25.190 hours/ns, 11.027 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.102 | 90.102 | 90.102 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09951 | 0.09951 | 0.09951 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46198 | 0.46198 | 0.46198 | 0.0 | 0.51 Other | | 0.02013 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157153 ave 157153 max 157153 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314306 ave 314306 max 314306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314306 Ave neighs/atom = 78.5765 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.250478904549, Press = 0.853319009251399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17501.005 -17501.005 -17654.165 -17654.165 296.29864 296.29864 44009.117 44009.117 114.45915 114.45915 38000 -17503.34 -17503.34 -17654.296 -17654.296 292.03469 292.03469 44033.296 44033.296 -927.69366 -927.69366 Loop time of 91.8059 on 1 procs for 1000 steps with 4000 atoms Performance: 0.941 ns/day, 25.502 hours/ns, 10.893 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.343 | 91.343 | 91.343 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099665 | 0.099665 | 0.099665 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30301 | 0.30301 | 0.30301 | 0.0 | 0.33 Other | | 0.06041 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157043 ave 157043 max 157043 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314086 ave 314086 max 314086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314086 Ave neighs/atom = 78.5215 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.239227845704, Press = 0.309703723375916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17503.34 -17503.34 -17654.296 -17654.296 292.03469 292.03469 44033.296 44033.296 -927.69366 -927.69366 39000 -17499.847 -17499.847 -17651.327 -17651.327 293.04699 293.04699 44056.619 44056.619 -1614.8738 -1614.8738 Loop time of 91.0365 on 1 procs for 1000 steps with 4000 atoms Performance: 0.949 ns/day, 25.288 hours/ns, 10.985 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.535 | 90.535 | 90.535 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099305 | 0.099305 | 0.099305 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34215 | 0.34215 | 0.34215 | 0.0 | 0.38 Other | | 0.06049 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157051 ave 157051 max 157051 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314102 ave 314102 max 314102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314102 Ave neighs/atom = 78.5255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.29297044943, Press = -0.724479124683649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17499.847 -17499.847 -17651.327 -17651.327 293.04699 293.04699 44056.619 44056.619 -1614.8738 -1614.8738 40000 -17500.913 -17500.913 -17651.455 -17651.455 291.23208 291.23208 44077.073 44077.073 -2510.9697 -2510.9697 Loop time of 88.9614 on 1 procs for 1000 steps with 4000 atoms Performance: 0.971 ns/day, 24.711 hours/ns, 11.241 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.456 | 88.456 | 88.456 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059512 | 0.059512 | 0.059512 | 0.0 | 0.07 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36598 | 0.36598 | 0.36598 | 0.0 | 0.41 Other | | 0.08023 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157020 ave 157020 max 157020 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314040 ave 314040 max 314040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314040 Ave neighs/atom = 78.51 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.263790139369, Press = -2.53253617811423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17500.913 -17500.913 -17651.455 -17651.455 291.23208 291.23208 44077.073 44077.073 -2510.9697 -2510.9697 41000 -17506.157 -17506.157 -17654.845 -17654.845 287.64651 287.64651 44001.827 44001.827 354.67786 354.67786 Loop time of 91.3191 on 1 procs for 1000 steps with 4000 atoms Performance: 0.946 ns/day, 25.366 hours/ns, 10.951 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.797 | 90.797 | 90.797 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099651 | 0.099651 | 0.099651 | 0.0 | 0.11 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.36264 | 0.36264 | 0.36264 | 0.0 | 0.40 Other | | 0.06012 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157027 ave 157027 max 157027 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314054 ave 314054 max 314054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314054 Ave neighs/atom = 78.5135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.209083493571, Press = -1.91837937879734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17506.157 -17506.157 -17654.845 -17654.845 287.64651 287.64651 44001.827 44001.827 354.67786 354.67786 42000 -17502.912 -17502.912 -17654.976 -17654.976 294.17837 294.17837 43986.437 43986.437 948.5998 948.5998 Loop time of 91.8451 on 1 procs for 1000 steps with 4000 atoms Performance: 0.941 ns/day, 25.513 hours/ns, 10.888 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.283 | 91.283 | 91.283 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11961 | 0.11961 | 0.11961 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40185 | 0.40185 | 0.40185 | 0.0 | 0.44 Other | | 0.04025 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157078 ave 157078 max 157078 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314156 ave 314156 max 314156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314156 Ave neighs/atom = 78.539 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.218718508, Press = -0.897495391766009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17502.912 -17502.912 -17654.976 -17654.976 294.17837 294.17837 43986.437 43986.437 948.5998 948.5998 43000 -17500.536 -17500.536 -17653.854 -17653.854 296.60468 296.60468 43981.324 43981.324 1351.1811 1351.1811 Loop time of 90.3152 on 1 procs for 1000 steps with 4000 atoms Performance: 0.957 ns/day, 25.088 hours/ns, 11.072 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.772 | 89.772 | 89.772 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079773 | 0.079773 | 0.079773 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42273 | 0.42273 | 0.42273 | 0.0 | 0.47 Other | | 0.0405 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157082 ave 157082 max 157082 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314164 ave 314164 max 314164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314164 Ave neighs/atom = 78.541 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 44013.2298998792 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0