# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.653443209826946*${_u_distance} variable latticeconst_converted equal 2.653443209826946*1 lattice bcc ${latticeconst_converted} lattice bcc 2.65344320982695 Lattice spacing in x,y,z = 2.65344 2.65344 2.65344 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (26.5344 26.5344 26.5344) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000349998 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style kim SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 pair_coeff * * Mo mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 18682.2591166175 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 18682.2591166175/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 18682.2591166175/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 18682.2591166175/(1*1*${_u_distance}) variable V0_metal equal 18682.2591166175/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 18682.2591166175*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 18682.2591166175 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16685.921 -16685.921 -16772.004 -16772.004 333.15 333.15 18682.259 18682.259 4921.5749 4921.5749 1000 -16599.956 -16599.956 -16687.837 -16687.837 340.11026 340.11026 18770.358 18770.358 -11366.513 -11366.513 Loop time of 80.5187 on 1 procs for 1000 steps with 2000 atoms Performance: 1.073 ns/day, 22.366 hours/ns, 12.419 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.314 | 80.314 | 80.314 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05267 | 0.05267 | 0.05267 | 0.0 | 0.07 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.12018 | 0.12018 | 0.12018 | 0.0 | 0.15 Other | | 0.03205 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 360000 ave 360000 max 360000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360000 Ave neighs/atom = 180 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16599.956 -16599.956 -16687.837 -16687.837 340.11026 340.11026 18770.358 18770.358 -11366.513 -11366.513 2000 -16596.801 -16596.801 -16677.487 -16677.487 312.26337 312.26337 18721.209 18721.209 8675.8837 8675.8837 Loop time of 76.6601 on 1 procs for 1000 steps with 2000 atoms Performance: 1.127 ns/day, 21.294 hours/ns, 13.045 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.473 | 76.473 | 76.473 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032837 | 0.032837 | 0.032837 | 0.0 | 0.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12258 | 0.12258 | 0.12258 | 0.0 | 0.16 Other | | 0.03197 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353344 ave 353344 max 353344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353344 Ave neighs/atom = 176.672 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16596.801 -16596.801 -16677.487 -16677.487 312.26337 312.26337 18721.209 18721.209 8675.8837 8675.8837 3000 -16602.277 -16602.277 -16682.763 -16682.763 311.48937 311.48937 18735.946 18735.946 2172.0637 2172.0637 Loop time of 75.5842 on 1 procs for 1000 steps with 2000 atoms Performance: 1.143 ns/day, 20.996 hours/ns, 13.230 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.297 | 75.297 | 75.297 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093136 | 0.093136 | 0.093136 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18237 | 0.18237 | 0.18237 | 0.0 | 0.24 Other | | 0.01206 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353820 ave 353820 max 353820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353820 Ave neighs/atom = 176.91 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16602.277 -16602.277 -16682.763 -16682.763 311.48937 311.48937 18735.946 18735.946 2172.0637 2172.0637 4000 -16596.391 -16596.391 -16682.385 -16682.385 332.80649 332.80649 18740.328 18740.328 830.24528 830.24528 Loop time of 76.8756 on 1 procs for 1000 steps with 2000 atoms Performance: 1.124 ns/day, 21.354 hours/ns, 13.008 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.568 | 76.568 | 76.568 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05303 | 0.05303 | 0.05303 | 0.0 | 0.07 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.24255 | 0.24255 | 0.24255 | 0.0 | 0.32 Other | | 0.01194 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353692 ave 353692 max 353692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353692 Ave neighs/atom = 176.846 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16596.391 -16596.391 -16682.385 -16682.385 332.80649 332.80649 18740.328 18740.328 830.24528 830.24528 5000 -16600.807 -16600.807 -16685.697 -16685.697 328.53397 328.53397 18751.098 18751.098 -3865.2329 -3865.2329 Loop time of 71.7156 on 1 procs for 1000 steps with 2000 atoms Performance: 1.205 ns/day, 19.921 hours/ns, 13.944 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.428 | 71.428 | 71.428 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092801 | 0.092801 | 0.092801 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18248 | 0.18248 | 0.18248 | 0.0 | 0.25 Other | | 0.01196 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353638 ave 353638 max 353638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353638 Ave neighs/atom = 176.819 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 327.806396838577, Press = -32.6462004209786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16600.807 -16600.807 -16685.697 -16685.697 328.53397 328.53397 18751.098 18751.098 -3865.2329 -3865.2329 6000 -16597.788 -16597.788 -16685.238 -16685.238 338.44047 338.44047 18744.501 18744.501 -1239.3222 -1239.3222 Loop time of 87.8696 on 1 procs for 1000 steps with 2000 atoms Performance: 0.983 ns/day, 24.408 hours/ns, 11.380 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.592 | 87.592 | 87.592 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03303 | 0.03303 | 0.03303 | 0.0 | 0.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21204 | 0.21204 | 0.21204 | 0.0 | 0.24 Other | | 0.0322 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353618 ave 353618 max 353618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353618 Ave neighs/atom = 176.809 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.16570824268, Press = 137.635826297208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16597.788 -16597.788 -16685.238 -16685.238 338.44047 338.44047 18744.501 18744.501 -1239.3222 -1239.3222 7000 -16596.802 -16596.802 -16685.264 -16685.264 342.3601 342.3601 18748.05 18748.05 -2659.8452 -2659.8452 Loop time of 85.0625 on 1 procs for 1000 steps with 2000 atoms Performance: 1.016 ns/day, 23.628 hours/ns, 11.756 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.733 | 84.733 | 84.733 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073331 | 0.073331 | 0.073331 | 0.0 | 0.09 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1942 | 0.1942 | 0.1942 | 0.0 | 0.23 Other | | 0.06211 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353804 ave 353804 max 353804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353804 Ave neighs/atom = 176.902 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.620862517966, Press = 33.7471360377547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16596.802 -16596.802 -16685.264 -16685.264 342.3601 342.3601 18748.05 18748.05 -2659.8452 -2659.8452 8000 -16598.523 -16598.523 -16685.256 -16685.256 335.66459 335.66459 18730.574 18730.574 3879.681 3879.681 Loop time of 83.0844 on 1 procs for 1000 steps with 2000 atoms Performance: 1.040 ns/day, 23.079 hours/ns, 12.036 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.81 | 82.81 | 82.81 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073895 | 0.073895 | 0.073895 | 0.0 | 0.09 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15514 | 0.15514 | 0.15514 | 0.0 | 0.19 Other | | 0.04543 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353736 ave 353736 max 353736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353736 Ave neighs/atom = 176.868 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.495779343793, Press = 27.6931464519927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16598.523 -16598.523 -16685.256 -16685.256 335.66459 335.66459 18730.574 18730.574 3879.681 3879.681 9000 -16597.199 -16597.199 -16682.213 -16682.213 329.01038 329.01038 18763.115 18763.115 -7518.86 -7518.86 Loop time of 81.5525 on 1 procs for 1000 steps with 2000 atoms Performance: 1.059 ns/day, 22.653 hours/ns, 12.262 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.269 | 81.269 | 81.269 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083435 | 0.083435 | 0.083435 | 0.0 | 0.10 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18819 | 0.18819 | 0.18819 | 0.0 | 0.23 Other | | 0.01231 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353970 ave 353970 max 353970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353970 Ave neighs/atom = 176.985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.290681300556, Press = 49.1676940640475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16597.199 -16597.199 -16682.213 -16682.213 329.01038 329.01038 18763.115 18763.115 -7518.86 -7518.86 10000 -16599.394 -16599.394 -16684.549 -16684.549 329.56079 329.56079 18732.453 18732.453 3318.7801 3318.7801 Loop time of 75.7228 on 1 procs for 1000 steps with 2000 atoms Performance: 1.141 ns/day, 21.034 hours/ns, 13.206 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.469 | 75.469 | 75.469 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053149 | 0.053149 | 0.053149 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18822 | 0.18822 | 0.18822 | 0.0 | 0.25 Other | | 0.01197 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353048 ave 353048 max 353048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353048 Ave neighs/atom = 176.524 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.232558969181, Press = 5.97780126194685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16599.394 -16599.394 -16684.549 -16684.549 329.56079 329.56079 18732.453 18732.453 3318.7801 3318.7801 11000 -16599.273 -16599.273 -16685.382 -16685.382 333.25214 333.25214 18734.093 18734.093 2577.3622 2577.3622 Loop time of 70.5359 on 1 procs for 1000 steps with 2000 atoms Performance: 1.225 ns/day, 19.593 hours/ns, 14.177 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.324 | 70.324 | 70.324 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072889 | 0.072889 | 0.072889 | 0.0 | 0.10 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12696 | 0.12696 | 0.12696 | 0.0 | 0.18 Other | | 0.0121 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353960 ave 353960 max 353960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353960 Ave neighs/atom = 176.98 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.79257520238, Press = 28.2329833715257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16599.273 -16599.273 -16685.382 -16685.382 333.25214 333.25214 18734.093 18734.093 2577.3622 2577.3622 12000 -16602.707 -16602.707 -16687.89 -16687.89 329.66889 329.66889 18748.874 18748.874 -3518.2001 -3518.2001 Loop time of 68.0466 on 1 procs for 1000 steps with 2000 atoms Performance: 1.270 ns/day, 18.902 hours/ns, 14.696 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.814 | 67.814 | 67.814 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073095 | 0.073095 | 0.073095 | 0.0 | 0.11 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12739 | 0.12739 | 0.12739 | 0.0 | 0.19 Other | | 0.03217 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354078 ave 354078 max 354078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354078 Ave neighs/atom = 177.039 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.59493232129, Press = 7.37170275993217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16602.707 -16602.707 -16687.89 -16687.89 329.66889 329.66889 18748.874 18748.874 -3518.2001 -3518.2001 13000 -16598.644 -16598.644 -16683.864 -16683.864 329.8106 329.8106 18728.321 18728.321 4826.5094 4826.5094 Loop time of 63.793 on 1 procs for 1000 steps with 2000 atoms Performance: 1.354 ns/day, 17.720 hours/ns, 15.676 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.601 | 63.601 | 63.601 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052841 | 0.052841 | 0.052841 | 0.0 | 0.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12706 | 0.12706 | 0.12706 | 0.0 | 0.20 Other | | 0.01195 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353706 ave 353706 max 353706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353706 Ave neighs/atom = 176.853 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.159690368615, Press = 13.2023177967647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16598.644 -16598.644 -16683.864 -16683.864 329.8106 329.8106 18728.321 18728.321 4826.5094 4826.5094 14000 -16599.655 -16599.655 -16688.936 -16688.936 345.52737 345.52737 18757.351 18757.351 -6795.6316 -6795.6316 Loop time of 59.6241 on 1 procs for 1000 steps with 2000 atoms Performance: 1.449 ns/day, 16.562 hours/ns, 16.772 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.388 | 59.388 | 59.388 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07387 | 0.07387 | 0.07387 | 0.0 | 0.12 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15008 | 0.15008 | 0.15008 | 0.0 | 0.25 Other | | 0.01197 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353986 ave 353986 max 353986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353986 Ave neighs/atom = 176.993 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.177677284004, Press = 21.3239997506511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16599.655 -16599.655 -16688.936 -16688.936 345.52737 345.52737 18757.351 18757.351 -6795.6316 -6795.6316 15000 -16599.26 -16599.26 -16685.825 -16685.825 335.01572 335.01572 18734.611 18734.611 2340.708 2340.708 Loop time of 64.9925 on 1 procs for 1000 steps with 2000 atoms Performance: 1.329 ns/day, 18.053 hours/ns, 15.386 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.777 | 64.777 | 64.777 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053003 | 0.053003 | 0.053003 | 0.0 | 0.08 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14915 | 0.14915 | 0.14915 | 0.0 | 0.23 Other | | 0.01312 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353562 ave 353562 max 353562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353562 Ave neighs/atom = 176.781 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.017780407456, Press = -4.17288258820779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16599.26 -16599.26 -16685.825 -16685.825 335.01572 335.01572 18734.611 18734.611 2340.708 2340.708 16000 -16599.634 -16599.634 -16685.453 -16685.453 332.13049 332.13049 18732.353 18732.353 3172.6435 3172.6435 Loop time of 69.9749 on 1 procs for 1000 steps with 2000 atoms Performance: 1.235 ns/day, 19.437 hours/ns, 14.291 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.763 | 69.763 | 69.763 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052208 | 0.052208 | 0.052208 | 0.0 | 0.07 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14757 | 0.14757 | 0.14757 | 0.0 | 0.21 Other | | 0.01194 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354042 ave 354042 max 354042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354042 Ave neighs/atom = 177.021 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.273065341891, Press = 18.3205764232414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16599.634 -16599.634 -16685.453 -16685.453 332.13049 332.13049 18732.353 18732.353 3172.6435 3172.6435 17000 -16599.621 -16599.621 -16682.51 -16682.51 320.78967 320.78967 18751.603 18751.603 -3741.8707 -3741.8707 Loop time of 66.2192 on 1 procs for 1000 steps with 2000 atoms Performance: 1.305 ns/day, 18.394 hours/ns, 15.101 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.047 | 66.047 | 66.047 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032352 | 0.032352 | 0.032352 | 0.0 | 0.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12802 | 0.12802 | 0.12802 | 0.0 | 0.19 Other | | 0.01192 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354072 ave 354072 max 354072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354072 Ave neighs/atom = 177.036 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.362097046083, Press = 8.48181249151957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16599.621 -16599.621 -16682.51 -16682.51 320.78967 320.78967 18751.603 18751.603 -3741.8707 -3741.8707 18000 -16599.039 -16599.039 -16686.07 -16686.07 336.81869 336.81869 18733.728 18733.728 2497.7543 2497.7543 Loop time of 70.3194 on 1 procs for 1000 steps with 2000 atoms Performance: 1.229 ns/day, 19.533 hours/ns, 14.221 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.045 | 70.045 | 70.045 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032502 | 0.032502 | 0.032502 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23035 | 0.23035 | 0.23035 | 0.0 | 0.33 Other | | 0.01195 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353476 ave 353476 max 353476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353476 Ave neighs/atom = 176.738 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.426922335089, Press = 7.3946351911912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16599.039 -16599.039 -16686.07 -16686.07 336.81869 336.81869 18733.728 18733.728 2497.7543 2497.7543 19000 -16598.596 -16598.596 -16684.693 -16684.693 333.20473 333.20473 18754.763 18754.763 -5020.2079 -5020.2079 Loop time of 71.7856 on 1 procs for 1000 steps with 2000 atoms Performance: 1.204 ns/day, 19.940 hours/ns, 13.930 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.573 | 71.573 | 71.573 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052759 | 0.052759 | 0.052759 | 0.0 | 0.07 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12783 | 0.12783 | 0.12783 | 0.0 | 0.18 Other | | 0.0321 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353914 ave 353914 max 353914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353914 Ave neighs/atom = 176.957 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.386666623358, Press = 14.9419587506831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16598.596 -16598.596 -16684.693 -16684.693 333.20473 333.20473 18754.763 18754.763 -5020.2079 -5020.2079 20000 -16601.073 -16601.073 -16688.289 -16688.289 337.53608 337.53608 18744.241 18744.241 -1842.4038 -1842.4038 Loop time of 68.479 on 1 procs for 1000 steps with 2000 atoms Performance: 1.262 ns/day, 19.022 hours/ns, 14.603 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.186 | 68.186 | 68.186 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072463 | 0.072463 | 0.072463 | 0.0 | 0.11 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20846 | 0.20846 | 0.20846 | 0.0 | 0.30 Other | | 0.012 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353446 ave 353446 max 353446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353446 Ave neighs/atom = 176.723 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.544852329134, Press = -4.94318055995293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16601.073 -16601.073 -16688.289 -16688.289 337.53608 337.53608 18744.241 18744.241 -1842.4038 -1842.4038 21000 -16598.697 -16598.697 -16684.862 -16684.862 333.46715 333.46715 18733.051 18733.051 2874.4413 2874.4413 Loop time of 72.5083 on 1 procs for 1000 steps with 2000 atoms Performance: 1.192 ns/day, 20.141 hours/ns, 13.792 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.275 | 72.275 | 72.275 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05243 | 0.05243 | 0.05243 | 0.0 | 0.07 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16856 | 0.16856 | 0.16856 | 0.0 | 0.23 Other | | 0.01203 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353948 ave 353948 max 353948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353948 Ave neighs/atom = 176.974 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.485148693052, Press = 12.3115498337591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16598.697 -16598.697 -16684.862 -16684.862 333.46715 333.46715 18733.051 18733.051 2874.4413 2874.4413 22000 -16599.716 -16599.716 -16686.825 -16686.825 337.11965 337.11965 18744.88 18744.88 -1549.3718 -1549.3718 Loop time of 68.9713 on 1 procs for 1000 steps with 2000 atoms Performance: 1.253 ns/day, 19.159 hours/ns, 14.499 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.788 | 68.788 | 68.788 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082742 | 0.082742 | 0.082742 | 0.0 | 0.12 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.088109 | 0.088109 | 0.088109 | 0.0 | 0.13 Other | | 0.01205 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353984 ave 353984 max 353984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353984 Ave neighs/atom = 176.992 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.258621531792, Press = 5.07889236489673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16599.716 -16599.716 -16686.825 -16686.825 337.11965 337.11965 18744.88 18744.88 -1549.3718 -1549.3718 23000 -16601.009 -16601.009 -16688.288 -16688.288 337.77906 337.77906 18731.05 18731.05 3301.9924 3301.9924 Loop time of 68.7518 on 1 procs for 1000 steps with 2000 atoms Performance: 1.257 ns/day, 19.098 hours/ns, 14.545 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.579 | 68.579 | 68.579 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032244 | 0.032244 | 0.032244 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12804 | 0.12804 | 0.12804 | 0.0 | 0.19 Other | | 0.01198 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353690 ave 353690 max 353690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353690 Ave neighs/atom = 176.845 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.202638516387, Press = 10.3726099246838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16601.009 -16601.009 -16688.288 -16688.288 337.77906 337.77906 18731.05 18731.05 3301.9924 3301.9924 24000 -16599.237 -16599.237 -16685.99 -16685.99 335.73976 335.73976 18752.864 18752.864 -4552.0528 -4552.0528 Loop time of 70.358 on 1 procs for 1000 steps with 2000 atoms Performance: 1.228 ns/day, 19.544 hours/ns, 14.213 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.125 | 70.125 | 70.125 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032444 | 0.032444 | 0.032444 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18847 | 0.18847 | 0.18847 | 0.0 | 0.27 Other | | 0.01225 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353930 ave 353930 max 353930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353930 Ave neighs/atom = 176.965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.062165389971, Press = 7.32536380931826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16599.237 -16599.237 -16685.99 -16685.99 335.73976 335.73976 18752.864 18752.864 -4552.0528 -4552.0528 25000 -16600.555 -16600.555 -16683.973 -16683.973 322.83708 322.83708 18718.404 18718.404 8696.008 8696.008 Loop time of 67.806 on 1 procs for 1000 steps with 2000 atoms Performance: 1.274 ns/day, 18.835 hours/ns, 14.748 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.534 | 67.534 | 67.534 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032438 | 0.032438 | 0.032438 | 0.0 | 0.05 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20748 | 0.20748 | 0.20748 | 0.0 | 0.31 Other | | 0.03201 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353448 ave 353448 max 353448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353448 Ave neighs/atom = 176.724 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.045066465691, Press = 1.41441814976868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16600.555 -16600.555 -16683.973 -16683.973 322.83708 322.83708 18718.404 18718.404 8696.008 8696.008 26000 -16597.085 -16597.085 -16683.083 -16683.083 332.81975 332.81975 18747.674 18747.674 -2159.7233 -2159.7233 Loop time of 69.9078 on 1 procs for 1000 steps with 2000 atoms Performance: 1.236 ns/day, 19.419 hours/ns, 14.305 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.674 | 69.674 | 69.674 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092475 | 0.092475 | 0.092475 | 0.0 | 0.13 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12965 | 0.12965 | 0.12965 | 0.0 | 0.19 Other | | 0.01196 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354106 ave 354106 max 354106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354106 Ave neighs/atom = 177.053 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.125782250853, Press = 10.5913076027693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16597.085 -16597.085 -16683.083 -16683.083 332.81975 332.81975 18747.674 18747.674 -2159.7233 -2159.7233 27000 -16598.844 -16598.844 -16685.629 -16685.629 335.86602 335.86602 18750.347 18750.347 -3452.0601 -3452.0601 Loop time of 72.1097 on 1 procs for 1000 steps with 2000 atoms Performance: 1.198 ns/day, 20.030 hours/ns, 13.868 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.836 | 71.836 | 71.836 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072471 | 0.072471 | 0.072471 | 0.0 | 0.10 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1888 | 0.1888 | 0.1888 | 0.0 | 0.26 Other | | 0.01205 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353408 ave 353408 max 353408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353408 Ave neighs/atom = 176.704 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.135255694841, Press = 2.71363471099739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16598.844 -16598.844 -16685.629 -16685.629 335.86602 335.86602 18750.347 18750.347 -3452.0601 -3452.0601 28000 -16603.263 -16603.263 -16687.81 -16687.81 327.20336 327.20336 18729.372 18729.372 3629.0211 3629.0211 Loop time of 73.0263 on 1 procs for 1000 steps with 2000 atoms Performance: 1.183 ns/day, 20.285 hours/ns, 13.694 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.772 | 72.772 | 72.772 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092674 | 0.092674 | 0.092674 | 0.0 | 0.13 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14929 | 0.14929 | 0.14929 | 0.0 | 0.20 Other | | 0.01198 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353676 ave 353676 max 353676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353676 Ave neighs/atom = 176.838 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.04392334346, Press = 6.14826183479868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16603.263 -16603.263 -16687.81 -16687.81 327.20336 327.20336 18729.372 18729.372 3629.0211 3629.0211 29000 -16596.442 -16596.442 -16682.788 -16682.788 334.16699 334.16699 18759.669 18759.669 -6487.6449 -6487.6449 Loop time of 65.7366 on 1 procs for 1000 steps with 2000 atoms Performance: 1.314 ns/day, 18.260 hours/ns, 15.212 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.543 | 65.543 | 65.543 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032962 | 0.032962 | 0.032962 | 0.0 | 0.05 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14884 | 0.14884 | 0.14884 | 0.0 | 0.23 Other | | 0.01216 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354104 ave 354104 max 354104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354104 Ave neighs/atom = 177.052 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.994218383837, Press = 8.47586757737864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16596.442 -16596.442 -16682.788 -16682.788 334.16699 334.16699 18759.669 18759.669 -6487.6449 -6487.6449 30000 -16600.56 -16600.56 -16686.198 -16686.198 331.42701 331.42701 18731.59 18731.59 3410.9119 3410.9119 Loop time of 79.8707 on 1 procs for 1000 steps with 2000 atoms Performance: 1.082 ns/day, 22.186 hours/ns, 12.520 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.577 | 79.577 | 79.577 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092398 | 0.092398 | 0.092398 | 0.0 | 0.12 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1495 | 0.1495 | 0.1495 | 0.0 | 0.19 Other | | 0.05193 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353366 ave 353366 max 353366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353366 Ave neighs/atom = 176.683 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.071247053487, Press = 1.48619004110145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16600.56 -16600.56 -16686.198 -16686.198 331.42701 331.42701 18731.59 18731.59 3410.9119 3410.9119 31000 -16596.079 -16596.079 -16681.812 -16681.812 331.79649 331.79649 18736.648 18736.648 2332.9799 2332.9799 Loop time of 79.6077 on 1 procs for 1000 steps with 2000 atoms Performance: 1.085 ns/day, 22.113 hours/ns, 12.562 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.434 | 79.434 | 79.434 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03209 | 0.03209 | 0.03209 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12972 | 0.12972 | 0.12972 | 0.0 | 0.16 Other | | 0.01209 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353924 ave 353924 max 353924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353924 Ave neighs/atom = 176.962 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.12675925527, Press = 6.89981379124782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16596.079 -16596.079 -16681.812 -16681.812 331.79649 331.79649 18736.648 18736.648 2332.9799 2332.9799 32000 -16599.613 -16599.613 -16685.144 -16685.144 331.01024 331.01024 18745.466 18745.466 -1627.8907 -1627.8907 Loop time of 79.8835 on 1 procs for 1000 steps with 2000 atoms Performance: 1.082 ns/day, 22.190 hours/ns, 12.518 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.609 | 79.609 | 79.609 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052213 | 0.052213 | 0.052213 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16985 | 0.16985 | 0.16985 | 0.0 | 0.21 Other | | 0.05198 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353728 ave 353728 max 353728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353728 Ave neighs/atom = 176.864 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.131643256085, Press = 3.46624357271514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16599.613 -16599.613 -16685.144 -16685.144 331.01024 331.01024 18745.466 18745.466 -1627.8907 -1627.8907 33000 -16598.752 -16598.752 -16685.906 -16685.906 337.29656 337.29656 18734.141 18734.141 2421.7928 2421.7928 Loop time of 79.7443 on 1 procs for 1000 steps with 2000 atoms Performance: 1.083 ns/day, 22.151 hours/ns, 12.540 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.53 | 79.53 | 79.53 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032403 | 0.032403 | 0.032403 | 0.0 | 0.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15024 | 0.15024 | 0.15024 | 0.0 | 0.19 Other | | 0.03197 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353664 ave 353664 max 353664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353664 Ave neighs/atom = 176.832 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.084209908597, Press = 5.41892259035896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16598.752 -16598.752 -16685.906 -16685.906 337.29656 337.29656 18734.141 18734.141 2421.7928 2421.7928 34000 -16600.402 -16600.402 -16686.84 -16686.84 334.52414 334.52414 18762.728 18762.728 -8384.1801 -8384.1801 Loop time of 79.6248 on 1 procs for 1000 steps with 2000 atoms Performance: 1.085 ns/day, 22.118 hours/ns, 12.559 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.29 | 79.29 | 79.29 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11213 | 0.11213 | 0.11213 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19028 | 0.19028 | 0.19028 | 0.0 | 0.24 Other | | 0.0321 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353944 ave 353944 max 353944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353944 Ave neighs/atom = 176.972 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.084277371715, Press = 4.53917995668963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16600.402 -16600.402 -16686.84 -16686.84 334.52414 334.52414 18762.728 18762.728 -8384.1801 -8384.1801 35000 -16597.961 -16597.961 -16684.259 -16684.259 333.98075 333.98075 18719.609 18719.609 8219.9858 8219.9858 Loop time of 74.6445 on 1 procs for 1000 steps with 2000 atoms Performance: 1.157 ns/day, 20.735 hours/ns, 13.397 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.429 | 74.429 | 74.429 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07239 | 0.07239 | 0.07239 | 0.0 | 0.10 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13061 | 0.13061 | 0.13061 | 0.0 | 0.17 Other | | 0.01214 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353386 ave 353386 max 353386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353386 Ave neighs/atom = 176.693 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.983888132402, Press = 1.52426681924053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16597.961 -16597.961 -16684.259 -16684.259 333.98075 333.98075 18719.609 18719.609 8219.9858 8219.9858 36000 -16602.275 -16602.275 -16685.777 -16685.777 323.16022 323.16022 18743.595 18743.595 -1375.2535 -1375.2535 Loop time of 79.6256 on 1 procs for 1000 steps with 2000 atoms Performance: 1.085 ns/day, 22.118 hours/ns, 12.559 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.349 | 79.349 | 79.349 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072437 | 0.072437 | 0.072437 | 0.0 | 0.09 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17166 | 0.17166 | 0.17166 | 0.0 | 0.22 Other | | 0.03207 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354134 ave 354134 max 354134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354134 Ave neighs/atom = 177.067 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.952676526983, Press = 7.42175173637049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16602.275 -16602.275 -16685.777 -16685.777 323.16022 323.16022 18743.595 18743.595 -1375.2535 -1375.2535 37000 -16596.56 -16596.56 -16682.345 -16682.345 331.99658 331.99658 18746.018 18746.018 -1542.7788 -1542.7788 Loop time of 88.1435 on 1 procs for 1000 steps with 2000 atoms Performance: 0.980 ns/day, 24.484 hours/ns, 11.345 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.751 | 87.751 | 87.751 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13297 | 0.13297 | 0.13297 | 0.0 | 0.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21157 | 0.21157 | 0.21157 | 0.0 | 0.24 Other | | 0.04788 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353646 ave 353646 max 353646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353646 Ave neighs/atom = 176.823 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.951308389082, Press = 1.41144587734425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16596.56 -16596.56 -16682.345 -16682.345 331.99658 331.99658 18746.018 18746.018 -1542.7788 -1542.7788 38000 -16598.808 -16598.808 -16685.207 -16685.207 334.37285 334.37285 18731.259 18731.259 3641.4715 3641.4715 Loop time of 88.2801 on 1 procs for 1000 steps with 2000 atoms Performance: 0.979 ns/day, 24.522 hours/ns, 11.328 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.934 | 87.934 | 87.934 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073266 | 0.073266 | 0.073266 | 0.0 | 0.08 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24099 | 0.24099 | 0.24099 | 0.0 | 0.27 Other | | 0.03227 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353554 ave 353554 max 353554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353554 Ave neighs/atom = 176.777 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.992216504771, Press = 6.54890378566079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16598.808 -16598.808 -16685.207 -16685.207 334.37285 334.37285 18731.259 18731.259 3641.4715 3641.4715 39000 -16597.782 -16597.782 -16684.267 -16684.267 334.70471 334.70471 18746.393 18746.393 -1784.9374 -1784.9374 Loop time of 88.1046 on 1 procs for 1000 steps with 2000 atoms Performance: 0.981 ns/day, 24.474 hours/ns, 11.350 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.722 | 87.722 | 87.722 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056868 | 0.056868 | 0.056868 | 0.0 | 0.06 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27319 | 0.27319 | 0.27319 | 0.0 | 0.31 Other | | 0.05239 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353898 ave 353898 max 353898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353898 Ave neighs/atom = 176.949 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.081260313641, Press = 3.64058464753115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16597.782 -16597.782 -16684.267 -16684.267 334.70471 334.70471 18746.393 18746.393 -1784.9374 -1784.9374 40000 -16600.363 -16600.363 -16686.746 -16686.746 334.3113 334.3113 18735.04 18735.04 1782.3207 1782.3207 Loop time of 88.0067 on 1 procs for 1000 steps with 2000 atoms Performance: 0.982 ns/day, 24.446 hours/ns, 11.363 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.779 | 87.779 | 87.779 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032858 | 0.032858 | 0.032858 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15295 | 0.15295 | 0.15295 | 0.0 | 0.17 Other | | 0.0422 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353484 ave 353484 max 353484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353484 Ave neighs/atom = 176.742 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.108511353538, Press = 3.1324544445948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16600.363 -16600.363 -16686.746 -16686.746 334.3113 334.3113 18735.04 18735.04 1782.3207 1782.3207 41000 -16602.18 -16602.18 -16686.437 -16686.437 326.08584 326.08584 18745.089 18745.089 -2024.1679 -2024.1679 Loop time of 87.6151 on 1 procs for 1000 steps with 2000 atoms Performance: 0.986 ns/day, 24.338 hours/ns, 11.414 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.285 | 87.285 | 87.285 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052738 | 0.052738 | 0.052738 | 0.0 | 0.06 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.26441 | 0.26441 | 0.26441 | 0.0 | 0.30 Other | | 0.01251 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353938 ave 353938 max 353938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353938 Ave neighs/atom = 176.969 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.13963211706, Press = 4.31356657329649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16602.18 -16602.18 -16686.437 -16686.437 326.08584 326.08584 18745.089 18745.089 -2024.1679 -2024.1679 42000 -16598.618 -16598.618 -16683.532 -16683.532 328.62563 328.62563 18734.833 18734.833 2474.3753 2474.3753 Loop time of 88.1695 on 1 procs for 1000 steps with 2000 atoms Performance: 0.980 ns/day, 24.492 hours/ns, 11.342 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.887 | 87.887 | 87.887 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092649 | 0.092649 | 0.092649 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17724 | 0.17724 | 0.17724 | 0.0 | 0.20 Other | | 0.01217 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353754 ave 353754 max 353754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353754 Ave neighs/atom = 176.877 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.073808541013, Press = 2.39138234066798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16598.618 -16598.618 -16683.532 -16683.532 328.62563 328.62563 18734.833 18734.833 2474.3753 2474.3753 43000 -16601.962 -16601.962 -16685.688 -16685.688 324.02541 324.02541 18740.834 18740.834 -125.15128 -125.15128 Loop time of 84.8601 on 1 procs for 1000 steps with 2000 atoms Performance: 1.018 ns/day, 23.572 hours/ns, 11.784 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.512 | 84.512 | 84.512 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052735 | 0.052735 | 0.052735 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26257 | 0.26257 | 0.26257 | 0.0 | 0.31 Other | | 0.03236 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353930 ave 353930 max 353930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353930 Ave neighs/atom = 176.965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.042839751307, Press = 6.25664484690958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16601.962 -16601.962 -16685.688 -16685.688 324.02541 324.02541 18740.834 18740.834 -125.15128 -125.15128 44000 -16598.545 -16598.545 -16681.901 -16681.901 322.59748 322.59748 18753.902 18753.902 -4253.9124 -4253.9124 Loop time of 118.407 on 1 procs for 1000 steps with 2000 atoms Performance: 0.730 ns/day, 32.891 hours/ns, 8.445 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.03 | 118.03 | 118.03 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1535 | 0.1535 | 0.1535 | 0.0 | 0.13 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18952 | 0.18952 | 0.18952 | 0.0 | 0.16 Other | | 0.03238 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353668 ave 353668 max 353668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353668 Ave neighs/atom = 176.834 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 18740.9512341849 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0