# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.164724573493004*${_u_distance} variable latticeconst_converted equal 6.164724573493004*1 lattice fcc ${latticeconst_converted} lattice fcc 6.164724573493 Lattice spacing in x,y,z = 6.16472 6.16472 6.16472 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (61.6472 61.6472 61.6472) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000402927 secs variable mass_converted equal 131.293*${_u_mass} variable mass_converted equal 131.293*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Xe__MO_648694198005_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Xe mass 1 ${mass_converted} mass 1 131.293 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 234283.138936338 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 234283.138936338/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 234283.138936338/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 234283.138936338/(1*1*${_u_distance}) variable V0_metal equal 234283.138936338/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 234283.138936338*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 234283.138936338 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.8 ghost atom cutoff = 12.8 binsize = 6.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -475.8162 -475.8162 -617.01053 -617.01053 273.15 273.15 234283.14 234283.14 643.71749 643.71749 1000 -309.3 -309.3 -441.52822 -441.52822 255.80446 255.80446 291878.59 291878.59 543.04015 543.04015 Loop time of 27.0248 on 1 procs for 1000 steps with 4000 atoms Performance: 3.197 ns/day, 7.507 hours/ns, 37.003 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 | 25.92 | 25.92 | 25.92 | 0.0 | 95.91 Neigh | 0.51031 | 0.51031 | 0.51031 | 0.0 | 1.89 Comm | 0.088058 | 0.088058 | 0.088058 | 0.0 | 0.33 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.44721 | 0.44721 | 0.44721 | 0.0 | 1.65 Other | | 0.05929 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6332 ave 6332 max 6332 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: 491436 ave 491436 max 491436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491436 Ave neighs/atom = 122.859 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -309.3 -309.3 -441.52822 -441.52822 255.80446 255.80446 291878.59 291878.59 543.04015 543.04015 2000 -211.67326 -211.67326 -353.30017 -353.30017 273.98687 273.98687 351981.24 351981.24 217.71769 217.71769 Loop time of 22.0734 on 1 procs for 1000 steps with 4000 atoms Performance: 3.914 ns/day, 6.132 hours/ns, 45.303 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.108 | 21.108 | 21.108 | 0.0 | 95.63 Neigh | 0.40503 | 0.40503 | 0.40503 | 0.0 | 1.83 Comm | 0.09519 | 0.09519 | 0.09519 | 0.0 | 0.43 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.44655 | 0.44655 | 0.44655 | 0.0 | 2.02 Other | | 0.01855 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6070 ave 6070 max 6070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 396596 ave 396596 max 396596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396596 Ave neighs/atom = 99.149 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.486 | 5.486 | 5.486 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -211.67326 -211.67326 -353.30017 -353.30017 273.98687 273.98687 351981.24 351981.24 217.71769 217.71769 3000 -171.68194 -171.68194 -313.59168 -313.59168 274.53401 274.53401 394235.71 394235.71 106.53022 106.53022 Loop time of 19.4002 on 1 procs for 1000 steps with 4000 atoms Performance: 4.454 ns/day, 5.389 hours/ns, 51.546 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.542 | 18.542 | 18.542 | 0.0 | 95.58 Neigh | 0.22414 | 0.22414 | 0.22414 | 0.0 | 1.16 Comm | 0.15687 | 0.15687 | 0.15687 | 0.0 | 0.81 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.39799 | 0.39799 | 0.39799 | 0.0 | 2.05 Other | | 0.07879 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5885 ave 5885 max 5885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357842 ave 357842 max 357842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357842 Ave neighs/atom = 89.4605 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.486 | 5.486 | 5.486 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -171.68194 -171.68194 -313.59168 -313.59168 274.53401 274.53401 394235.71 394235.71 106.53022 106.53022 4000 -147.7585 -147.7585 -288.6882 -288.6882 272.63807 272.63807 427482.51 427482.51 49.211448 49.211448 Loop time of 18.0654 on 1 procs for 1000 steps with 4000 atoms Performance: 4.783 ns/day, 5.018 hours/ns, 55.355 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.223 | 17.223 | 17.223 | 0.0 | 95.34 Neigh | 0.2424 | 0.2424 | 0.2424 | 0.0 | 1.34 Comm | 0.12102 | 0.12102 | 0.12102 | 0.0 | 0.67 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.42003 | 0.42003 | 0.42003 | 0.0 | 2.33 Other | | 0.05861 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5710 ave 5710 max 5710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326882 ave 326882 max 326882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326882 Ave neighs/atom = 81.7205 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.486 | 5.486 | 5.486 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -147.7585 -147.7585 -288.6882 -288.6882 272.63807 272.63807 427482.51 427482.51 49.211448 49.211448 5000 -134.46777 -134.46777 -275.13753 -275.13753 272.13518 272.13518 451426.66 451426.66 29.588806 29.588806 Loop time of 16.6738 on 1 procs for 1000 steps with 4000 atoms Performance: 5.182 ns/day, 4.632 hours/ns, 59.974 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.799 | 15.799 | 15.799 | 0.0 | 94.75 Neigh | 0.25987 | 0.25987 | 0.25987 | 0.0 | 1.56 Comm | 0.16882 | 0.16882 | 0.16882 | 0.0 | 1.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42738 | 0.42738 | 0.42738 | 0.0 | 2.56 Other | | 0.01862 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5585 ave 5585 max 5585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310252 ave 310252 max 310252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310252 Ave neighs/atom = 77.563 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 270.307399594609, Press = 27.5879835191562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.486 | 5.486 | 5.486 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -134.46777 -134.46777 -275.13753 -275.13753 272.13518 272.13518 451426.66 451426.66 29.588806 29.588806 6000 -115.56242 -115.56242 -257.38445 -257.38445 274.36432 274.36432 480342.46 480342.46 22.458023 22.458023 Loop time of 15.9261 on 1 procs for 1000 steps with 4000 atoms Performance: 5.425 ns/day, 4.424 hours/ns, 62.790 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.265 | 15.265 | 15.265 | 0.0 | 95.85 Neigh | 0.2324 | 0.2324 | 0.2324 | 0.0 | 1.46 Comm | 0.058606 | 0.058606 | 0.058606 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32197 | 0.32197 | 0.32197 | 0.0 | 2.02 Other | | 0.04854 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 292338 ave 292338 max 292338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 292338 Ave neighs/atom = 73.0845 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.140884819143, Press = 40.4333507219269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.49 | 5.49 | 5.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -115.56242 -115.56242 -257.38445 -257.38445 274.36432 274.36432 480342.46 480342.46 22.458023 22.458023 7000 -109.63585 -109.63585 -249.18903 -249.18903 269.97509 269.97509 496723.65 496723.65 31.760507 31.760507 Loop time of 14.977 on 1 procs for 1000 steps with 4000 atoms Performance: 5.769 ns/day, 4.160 hours/ns, 66.769 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.219 | 14.219 | 14.219 | 0.0 | 94.94 Neigh | 0.18076 | 0.18076 | 0.18076 | 0.0 | 1.21 Comm | 0.097673 | 0.097673 | 0.097673 | 0.0 | 0.65 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40121 | 0.40121 | 0.40121 | 0.0 | 2.68 Other | | 0.0784 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282332 ave 282332 max 282332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282332 Ave neighs/atom = 70.583 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.141496211482, Press = 29.5634891120471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.49 | 5.49 | 5.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -109.63585 -109.63585 -249.18903 -249.18903 269.97509 269.97509 496723.65 496723.65 31.760507 31.760507 8000 -94.084648 -94.084648 -235.84102 -235.84102 274.23732 274.23732 528471.66 528471.66 22.853066 22.853066 Loop time of 13.8821 on 1 procs for 1000 steps with 4000 atoms Performance: 6.224 ns/day, 3.856 hours/ns, 72.035 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.02 | 13.02 | 13.02 | 0.0 | 93.79 Neigh | 0.19472 | 0.19472 | 0.19472 | 0.0 | 1.40 Comm | 0.067634 | 0.067634 | 0.067634 | 0.0 | 0.49 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.58131 | 0.58131 | 0.58131 | 0.0 | 4.19 Other | | 0.0184 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5305 ave 5305 max 5305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266612 ave 266612 max 266612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266612 Ave neighs/atom = 66.653 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.075037384953, Press = 31.2475860448192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.49 | 5.49 | 5.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -94.084648 -94.084648 -235.84102 -235.84102 274.23732 274.23732 528471.66 528471.66 22.853066 22.853066 9000 -80.622068 -80.622068 -223.87545 -223.87545 277.13338 277.13338 559148.29 559148.29 20.040868 20.040868 Loop time of 12.9535 on 1 procs for 1000 steps with 4000 atoms Performance: 6.670 ns/day, 3.598 hours/ns, 77.199 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.311 | 12.311 | 12.311 | 0.0 | 95.04 Neigh | 0.1535 | 0.1535 | 0.1535 | 0.0 | 1.18 Comm | 0.056797 | 0.056797 | 0.056797 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41419 | 0.41419 | 0.41419 | 0.0 | 3.20 Other | | 0.01849 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5204 ave 5204 max 5204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 251342 ave 251342 max 251342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251342 Ave neighs/atom = 62.8355 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.104154024888, Press = 30.9186998550496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.49 | 5.49 | 5.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -80.622068 -80.622068 -223.87545 -223.87545 277.13338 277.13338 559148.29 559148.29 20.040868 20.040868 10000 -73.539479 -73.539479 -215.40516 -215.40516 274.44878 274.44878 583935.29 583935.29 31.052502 31.052502 Loop time of 13.0895 on 1 procs for 1000 steps with 4000 atoms Performance: 6.601 ns/day, 3.636 hours/ns, 76.397 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.4 | 12.4 | 12.4 | 0.0 | 94.73 Neigh | 0.16427 | 0.16427 | 0.16427 | 0.0 | 1.26 Comm | 0.0984 | 0.0984 | 0.0984 | 0.0 | 0.75 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38909 | 0.38909 | 0.38909 | 0.0 | 2.97 Other | | 0.03772 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5089 ave 5089 max 5089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240764 ave 240764 max 240764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240764 Ave neighs/atom = 60.191 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.15731680426, Press = 28.9023173702403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.494 | 5.494 | 5.494 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -73.539479 -73.539479 -215.40516 -215.40516 274.44878 274.44878 583935.29 583935.29 31.052502 31.052502 11000 -65.98146 -65.98146 -207.2075 -207.2075 273.21134 273.21134 609654.69 609654.69 39.218929 39.218929 Loop time of 12.4873 on 1 procs for 1000 steps with 4000 atoms Performance: 6.919 ns/day, 3.469 hours/ns, 80.082 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.691 | 11.691 | 11.691 | 0.0 | 93.62 Neigh | 0.18362 | 0.18362 | 0.18362 | 0.0 | 1.47 Comm | 0.0544 | 0.0544 | 0.0544 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.48048 | 0.48048 | 0.48048 | 0.0 | 3.85 Other | | 0.07812 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 231492 ave 231492 max 231492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231492 Ave neighs/atom = 57.873 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.976389743444, Press = 27.3351287860405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.494 | 5.494 | 5.494 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -65.98146 -65.98146 -207.2075 -207.2075 273.21134 273.21134 609654.69 609654.69 39.218929 39.218929 12000 -54.170243 -54.170243 -198.13587 -198.13587 278.51127 278.51127 644814.46 644814.46 44.956441 44.956441 Loop time of 11.5867 on 1 procs for 1000 steps with 4000 atoms Performance: 7.457 ns/day, 3.219 hours/ns, 86.306 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.902 | 10.902 | 10.902 | 0.0 | 94.09 Neigh | 0.13266 | 0.13266 | 0.13266 | 0.0 | 1.14 Comm | 0.055049 | 0.055049 | 0.055049 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4329 | 0.4329 | 0.4329 | 0.0 | 3.74 Other | | 0.06362 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4887 ave 4887 max 4887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220766 ave 220766 max 220766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220766 Ave neighs/atom = 55.1915 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.054003927438, Press = 26.8943011123215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.494 | 5.494 | 5.494 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -54.170243 -54.170243 -198.13587 -198.13587 278.51127 278.51127 644814.46 644814.46 44.956441 44.956441 13000 -45.092575 -45.092575 -185.86259 -185.86259 272.32914 272.32914 694767.8 694767.8 31.978082 31.978082 Loop time of 11.0862 on 1 procs for 1000 steps with 4000 atoms Performance: 7.793 ns/day, 3.080 hours/ns, 90.202 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.388 | 10.388 | 10.388 | 0.0 | 93.70 Neigh | 0.1125 | 0.1125 | 0.1125 | 0.0 | 1.01 Comm | 0.12462 | 0.12462 | 0.12462 | 0.0 | 1.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40274 | 0.40274 | 0.40274 | 0.0 | 3.63 Other | | 0.0582 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205672 ave 205672 max 205672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205672 Ave neighs/atom = 51.418 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.019391261123, Press = 27.9431310015306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.494 | 5.494 | 5.494 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -45.092575 -45.092575 -185.86259 -185.86259 272.32914 272.32914 694767.8 694767.8 31.978082 31.978082 14000 -33.681584 -33.681584 -175.69401 -175.69401 274.73267 274.73267 743973.23 743973.23 32.822297 32.822297 Loop time of 10.3336 on 1 procs for 1000 steps with 4000 atoms Performance: 8.361 ns/day, 2.870 hours/ns, 96.771 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5726 | 9.5726 | 9.5726 | 0.0 | 92.64 Neigh | 0.17976 | 0.17976 | 0.17976 | 0.0 | 1.74 Comm | 0.093161 | 0.093161 | 0.093161 | 0.0 | 0.90 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.39009 | 0.39009 | 0.39009 | 0.0 | 3.77 Other | | 0.09798 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4635 ave 4635 max 4635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 194166 ave 194166 max 194166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194166 Ave neighs/atom = 48.5415 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.038836534933, Press = 28.5078647468646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.498 | 5.498 | 5.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -33.681584 -33.681584 -175.69401 -175.69401 274.73267 274.73267 743973.23 743973.23 32.822297 32.822297 15000 -29.753949 -29.753949 -166.42408 -166.42408 264.39763 264.39763 802189.91 802189.91 24.154606 24.154606 Loop time of 9.99926 on 1 procs for 1000 steps with 4000 atoms Performance: 8.641 ns/day, 2.778 hours/ns, 100.007 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3568 | 9.3568 | 9.3568 | 0.0 | 93.58 Neigh | 0.16306 | 0.16306 | 0.16306 | 0.0 | 1.63 Comm | 0.052207 | 0.052207 | 0.052207 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40946 | 0.40946 | 0.40946 | 0.0 | 4.09 Other | | 0.01766 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181174 ave 181174 max 181174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181174 Ave neighs/atom = 45.2935 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.001689845482, Press = 28.9909530477403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.498 | 5.498 | 5.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -29.753949 -29.753949 -166.42408 -166.42408 264.39763 264.39763 802189.91 802189.91 24.154606 24.154606 16000 -17.514285 -17.514285 -156.77048 -156.77048 269.40055 269.40055 870627.33 870627.33 49.023316 49.023316 Loop time of 9.13742 on 1 procs for 1000 steps with 4000 atoms Performance: 9.456 ns/day, 2.538 hours/ns, 109.440 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4285 | 8.4285 | 8.4285 | 0.0 | 92.24 Neigh | 0.18163 | 0.18163 | 0.18163 | 0.0 | 1.99 Comm | 0.047217 | 0.047217 | 0.047217 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42249 | 0.42249 | 0.42249 | 0.0 | 4.62 Other | | 0.05755 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 169722 ave 169722 max 169722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169722 Ave neighs/atom = 42.4305 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.91397873658, Press = 29.7805081628143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.498 | 5.498 | 5.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17.514285 -17.514285 -156.77048 -156.77048 269.40055 269.40055 870627.33 870627.33 49.023316 49.023316 17000 -7.1377052 -7.1377052 -147.53226 -147.53226 271.60279 271.60279 952865.15 952865.15 46.638513 46.638513 Loop time of 9.01694 on 1 procs for 1000 steps with 4000 atoms Performance: 9.582 ns/day, 2.505 hours/ns, 110.902 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5112 | 8.5112 | 8.5112 | 0.0 | 94.39 Neigh | 0.15843 | 0.15843 | 0.15843 | 0.0 | 1.76 Comm | 0.050078 | 0.050078 | 0.050078 | 0.0 | 0.56 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27976 | 0.27976 | 0.27976 | 0.0 | 3.10 Other | | 0.01742 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4169 ave 4169 max 4169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 156968 ave 156968 max 156968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156968 Ave neighs/atom = 39.242 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.902491298395, Press = 30.6620648031474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.503 | 5.503 | 5.503 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7.1377052 -7.1377052 -147.53226 -147.53226 271.60279 271.60279 952865.15 952865.15 46.638513 46.638513 18000 5.6377831 5.6377831 -138.35822 -138.35822 278.57004 278.57004 1057736.2 1057736.2 50.356683 50.356683 Loop time of 7.95755 on 1 procs for 1000 steps with 4000 atoms Performance: 10.858 ns/day, 2.210 hours/ns, 125.667 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3372 | 7.3372 | 7.3372 | 0.0 | 92.20 Neigh | 0.20584 | 0.20584 | 0.20584 | 0.0 | 2.59 Comm | 0.049141 | 0.049141 | 0.049141 | 0.0 | 0.62 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34817 | 0.34817 | 0.34817 | 0.0 | 4.38 Other | | 0.01715 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143830 ave 143830 max 143830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143830 Ave neighs/atom = 35.9575 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.933962602354, Press = 31.8617150815656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.503 | 5.503 | 5.503 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 5.6377831 5.6377831 -138.35822 -138.35822 278.57004 278.57004 1057736.2 1057736.2 50.356683 50.356683 19000 11.903875 11.903875 -127.83693 -127.83693 270.33807 270.33807 1180393.2 1180393.2 47.05869 47.05869 Loop time of 7.55737 on 1 procs for 1000 steps with 4000 atoms Performance: 11.433 ns/day, 2.099 hours/ns, 132.321 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8774 | 6.8774 | 6.8774 | 0.0 | 91.00 Neigh | 0.14605 | 0.14605 | 0.14605 | 0.0 | 1.93 Comm | 0.068097 | 0.068097 | 0.068097 | 0.0 | 0.90 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4088 | 0.4088 | 0.4088 | 0.0 | 5.41 Other | | 0.05698 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3857 ave 3857 max 3857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130408 ave 130408 max 130408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130408 Ave neighs/atom = 32.602 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.914380271374, Press = 32.8754821353068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.508 | 5.508 | 5.508 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 11.903875 11.903875 -127.83693 -127.83693 270.33807 270.33807 1180393.2 1180393.2 47.05869 47.05869 20000 23.122821 23.122821 -118.46575 -118.46575 273.9127 273.9127 1324495.4 1324495.4 46.096787 46.096787 Loop time of 6.30742 on 1 procs for 1000 steps with 4000 atoms Performance: 13.698 ns/day, 1.752 hours/ns, 158.544 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7209 | 5.7209 | 5.7209 | 0.0 | 90.70 Neigh | 0.17325 | 0.17325 | 0.17325 | 0.0 | 2.75 Comm | 0.047354 | 0.047354 | 0.047354 | 0.0 | 0.75 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.30918 | 0.30918 | 0.30918 | 0.0 | 4.90 Other | | 0.05666 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3679 ave 3679 max 3679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117928 ave 117928 max 117928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117928 Ave neighs/atom = 29.482 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.945853896723, Press = 33.7128924701765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.514 | 5.514 | 5.514 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 23.122821 23.122821 -118.46575 -118.46575 273.9127 273.9127 1324495.4 1324495.4 46.096787 46.096787 21000 32.755338 32.755338 -108.9114 -108.9114 274.06391 274.06391 1494421 1494421 43.26206 43.26206 Loop time of 5.91059 on 1 procs for 1000 steps with 4000 atoms Performance: 14.618 ns/day, 1.642 hours/ns, 169.188 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3601 | 5.3601 | 5.3601 | 0.0 | 90.69 Neigh | 0.15052 | 0.15052 | 0.15052 | 0.0 | 2.55 Comm | 0.02593 | 0.02593 | 0.02593 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35765 | 0.35765 | 0.35765 | 0.0 | 6.05 Other | | 0.01641 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106576 ave 106576 max 106576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106576 Ave neighs/atom = 26.644 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.967203664803, Press = 34.3534338931561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.514 | 5.514 | 5.514 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 32.755338 32.755338 -108.9114 -108.9114 274.06391 274.06391 1494421 1494421 43.26206 43.26206 22000 43.426954 43.426954 -98.691233 -98.691233 274.93727 274.93727 1694669 1694669 40.704517 40.704517 Loop time of 5.77997 on 1 procs for 1000 steps with 4000 atoms Performance: 14.948 ns/day, 1.606 hours/ns, 173.011 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1734 | 5.1734 | 5.1734 | 0.0 | 89.51 Neigh | 0.16485 | 0.16485 | 0.16485 | 0.0 | 2.85 Comm | 0.025337 | 0.025337 | 0.025337 | 0.0 | 0.44 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39983 | 0.39983 | 0.39983 | 0.0 | 6.92 Other | | 0.01652 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3346 ave 3346 max 3346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95608 ave 95608 max 95608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95608 Ave neighs/atom = 23.902 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.946707728387, Press = 34.821085613797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.52 | 5.52 | 5.52 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 43.426954 43.426954 -98.691233 -98.691233 274.93727 274.93727 1694669 1694669 40.704517 40.704517 23000 52.445858 52.445858 -88.742317 -88.742317 273.1381 273.1381 1922914.4 1922914.4 44.018969 44.018969 Loop time of 4.84349 on 1 procs for 1000 steps with 4000 atoms Performance: 17.838 ns/day, 1.345 hours/ns, 206.463 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1584 | 4.1584 | 4.1584 | 0.0 | 85.86 Neigh | 0.14516 | 0.14516 | 0.14516 | 0.0 | 3.00 Comm | 0.10462 | 0.10462 | 0.10462 | 0.0 | 2.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37876 | 0.37876 | 0.37876 | 0.0 | 7.82 Other | | 0.05654 | | | 1.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3176 ave 3176 max 3176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85850 ave 85850 max 85850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85850 Ave neighs/atom = 21.4625 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.92410231386, Press = 35.0183756255516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.527 | 5.527 | 5.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 52.445858 52.445858 -88.742317 -88.742317 273.1381 273.1381 1922914.4 1922914.4 44.018969 44.018969 24000 59.724225 59.724225 -80.210944 -80.210944 270.71407 270.71407 2199984.1 2199984.1 35.908811 35.908811 Loop time of 4.23955 on 1 procs for 1000 steps with 4000 atoms Performance: 20.380 ns/day, 1.178 hours/ns, 235.874 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7136 | 3.7136 | 3.7136 | 0.0 | 87.59 Neigh | 0.22712 | 0.22712 | 0.22712 | 0.0 | 5.36 Comm | 0.022833 | 0.022833 | 0.022833 | 0.0 | 0.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25981 | 0.25981 | 0.25981 | 0.0 | 6.13 Other | | 0.01617 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953 ave 2953 max 2953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 76358 ave 76358 max 76358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76358 Ave neighs/atom = 19.0895 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.825454275025, Press = 35.1574488470101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.534 | 5.534 | 5.534 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 59.724225 59.724225 -80.210944 -80.210944 270.71407 270.71407 2199984.1 2199984.1 35.908811 35.908811 25000 68.987998 68.987998 -71.724857 -71.724857 272.21856 272.21856 2538515.3 2538515.3 34.365894 34.365894 Loop time of 3.86151 on 1 procs for 1000 steps with 4000 atoms Performance: 22.375 ns/day, 1.073 hours/ns, 258.966 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3387 | 3.3387 | 3.3387 | 0.0 | 86.46 Neigh | 0.1054 | 0.1054 | 0.1054 | 0.0 | 2.73 Comm | 0.022002 | 0.022002 | 0.022002 | 0.0 | 0.57 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35963 | 0.35963 | 0.35963 | 0.0 | 9.31 Other | | 0.03576 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2782 ave 2782 max 2782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67824 ave 67824 max 67824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67824 Ave neighs/atom = 16.956 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.826389366985, Press = 35.255925376226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.542 | 5.542 | 5.542 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 68.987998 68.987998 -71.724857 -71.724857 272.21856 272.21856 2538515.3 2538515.3 34.365894 34.365894 26000 78.266041 78.266041 -62.801705 -62.801705 272.90512 272.90512 2934847.3 2934847.3 34.378472 34.378472 Loop time of 3.60775 on 1 procs for 1000 steps with 4000 atoms Performance: 23.948 ns/day, 1.002 hours/ns, 277.181 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9714 | 2.9714 | 2.9714 | 0.0 | 82.36 Neigh | 0.11876 | 0.11876 | 0.11876 | 0.0 | 3.29 Comm | 0.041059 | 0.041059 | 0.041059 | 0.0 | 1.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46041 | 0.46041 | 0.46041 | 0.0 | 12.76 Other | | 0.01605 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60044 ave 60044 max 60044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60044 Ave neighs/atom = 15.011 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.838913227587, Press = 35.1710963403119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.551 | 5.551 | 5.551 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 78.266041 78.266041 -62.801705 -62.801705 272.90512 272.90512 2934847.3 2934847.3 34.378472 34.378472 27000 85.624684 85.624684 -56.648773 -56.648773 275.23765 275.23765 3411217 3411217 30.148056 30.148056 Loop time of 3.30874 on 1 procs for 1000 steps with 4000 atoms Performance: 26.113 ns/day, 0.919 hours/ns, 302.230 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8127 | 2.8127 | 2.8127 | 0.0 | 85.01 Neigh | 0.11872 | 0.11872 | 0.11872 | 0.0 | 3.59 Comm | 0.060373 | 0.060373 | 0.060373 | 0.0 | 1.82 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26116 | 0.26116 | 0.26116 | 0.0 | 7.89 Other | | 0.05576 | | | 1.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2450 ave 2450 max 2450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52402 ave 52402 max 52402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52402 Ave neighs/atom = 13.1005 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.880212556243, Press = 34.9906072649266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.56 | 5.56 | 5.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 85.624684 85.624684 -56.648773 -56.648773 275.23765 275.23765 3411217 3411217 30.148056 30.148056 28000 90.212215 90.212215 -50.267701 -50.267701 271.76792 271.76792 3990893.5 3990893.5 25.87752 25.87752 Loop time of 2.95915 on 1 procs for 1000 steps with 4000 atoms Performance: 29.198 ns/day, 0.822 hours/ns, 337.935 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4001 | 2.4001 | 2.4001 | 0.0 | 81.11 Neigh | 0.14502 | 0.14502 | 0.14502 | 0.0 | 4.90 Comm | 0.039443 | 0.039443 | 0.039443 | 0.0 | 1.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33912 | 0.33912 | 0.33912 | 0.0 | 11.46 Other | | 0.03544 | | | 1.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2340 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45310 ave 45310 max 45310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45310 Ave neighs/atom = 11.3275 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.888611808385, Press = 34.7360445530602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.57 | 5.57 | 5.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 90.212215 90.212215 -50.267701 -50.267701 271.76792 271.76792 3990893.5 3990893.5 25.87752 25.87752 29000 97.278833 97.278833 -43.847407 -43.847407 273.01828 273.01828 4660255.5 4660255.5 23.590905 23.590905 Loop time of 2.77229 on 1 procs for 1000 steps with 4000 atoms Performance: 31.166 ns/day, 0.770 hours/ns, 360.713 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.388 | 2.388 | 2.388 | 0.0 | 86.14 Neigh | 0.091434 | 0.091434 | 0.091434 | 0.0 | 3.30 Comm | 0.018736 | 0.018736 | 0.018736 | 0.0 | 0.68 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2187 | 0.2187 | 0.2187 | 0.0 | 7.89 Other | | 0.05537 | | | 2.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2223 ave 2223 max 2223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39372 ave 39372 max 39372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39372 Ave neighs/atom = 9.843 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.910683440223, Press = 34.3309734856343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.592 | 5.592 | 5.592 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 97.278833 97.278833 -43.847407 -43.847407 273.01828 273.01828 4660255.5 4660255.5 23.590905 23.590905 30000 103.5365 103.5365 -38.008298 -38.008298 273.82801 273.82801 5470459.7 5470459.7 22.549519 22.549519 Loop time of 2.52784 on 1 procs for 1000 steps with 4000 atoms Performance: 34.179 ns/day, 0.702 hours/ns, 395.594 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9765 | 1.9765 | 1.9765 | 0.0 | 78.19 Neigh | 0.10959 | 0.10959 | 0.10959 | 0.0 | 4.34 Comm | 0.097881 | 0.097881 | 0.097881 | 0.0 | 3.87 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32884 | 0.32884 | 0.32884 | 0.0 | 13.01 Other | | 0.01494 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2079 ave 2079 max 2079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33744 ave 33744 max 33744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33744 Ave neighs/atom = 8.436 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.910312535939, Press = 33.8749407691212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.604 | 5.604 | 5.604 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 103.5365 103.5365 -38.008298 -38.008298 273.82801 273.82801 5470459.7 5470459.7 22.549519 22.549519 31000 107.25894 107.25894 -34.147538 -34.147538 273.56042 273.56042 6426031.9 6426031.9 18.990311 18.990311 Loop time of 2.24268 on 1 procs for 1000 steps with 4000 atoms Performance: 38.525 ns/day, 0.623 hours/ns, 445.896 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8083 | 1.8083 | 1.8083 | 0.0 | 80.63 Neigh | 0.087759 | 0.087759 | 0.087759 | 0.0 | 3.91 Comm | 0.036671 | 0.036671 | 0.036671 | 0.0 | 1.64 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29533 | 0.29533 | 0.29533 | 0.0 | 13.17 Other | | 0.01456 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1963 ave 1963 max 1963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29256 ave 29256 max 29256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29256 Ave neighs/atom = 7.314 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.949751559398, Press = 33.3397962238115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.631 | 5.631 | 5.631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 107.25894 107.25894 -34.147538 -34.147538 273.56042 273.56042 6426031.9 6426031.9 18.990311 18.990311 32000 112.60018 112.60018 -29.677233 -29.677233 275.24531 275.24531 7563584 7563584 15.863218 15.863218 Loop time of 2.10861 on 1 procs for 1000 steps with 4000 atoms Performance: 40.975 ns/day, 0.586 hours/ns, 474.246 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6151 | 1.6151 | 1.6151 | 0.0 | 76.59 Neigh | 0.077527 | 0.077527 | 0.077527 | 0.0 | 3.68 Comm | 0.056343 | 0.056343 | 0.056343 | 0.0 | 2.67 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31515 | 0.31515 | 0.31515 | 0.0 | 14.95 Other | | 0.04448 | | | 2.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1849 ave 1849 max 1849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24918 ave 24918 max 24918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24918 Ave neighs/atom = 6.2295 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.959909185381, Press = 32.7581393393893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.645 | 5.645 | 5.645 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 112.60018 112.60018 -29.677233 -29.677233 275.24531 275.24531 7563584 7563584 15.863218 15.863218 33000 116.67757 116.67757 -26.220221 -26.220221 276.44546 276.44546 8909156.6 8909156.6 14.167726 14.167726 Loop time of 1.92562 on 1 procs for 1000 steps with 4000 atoms Performance: 44.869 ns/day, 0.535 hours/ns, 519.312 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5461 | 1.5461 | 1.5461 | 0.0 | 80.29 Neigh | 0.095661 | 0.095661 | 0.095661 | 0.0 | 4.97 Comm | 0.015505 | 0.015505 | 0.015505 | 0.0 | 0.81 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.25425 | 0.25425 | 0.25425 | 0.0 | 13.20 Other | | 0.01406 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1726 ave 1726 max 1726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21192 ave 21192 max 21192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21192 Ave neighs/atom = 5.298 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.957303445548, Press = 32.1341015685701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.677 | 5.677 | 5.677 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 116.67757 116.67757 -26.220221 -26.220221 276.44546 276.44546 8909156.6 8909156.6 14.167726 14.167726 34000 119.18812 119.18812 -22.822439 -22.822439 274.72906 274.72906 10513078 10513078 11.983508 11.983508 Loop time of 1.83364 on 1 procs for 1000 steps with 4000 atoms Performance: 47.119 ns/day, 0.509 hours/ns, 545.364 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4138 | 1.4138 | 1.4138 | 0.0 | 77.10 Neigh | 0.095791 | 0.095791 | 0.095791 | 0.0 | 5.22 Comm | 0.03504 | 0.03504 | 0.03504 | 0.0 | 1.91 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.27497 | 0.27497 | 0.27497 | 0.0 | 15.00 Other | | 0.014 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1609 ave 1609 max 1609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18178 ave 18178 max 18178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18178 Ave neighs/atom = 4.5445 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.007463791764, Press = 31.4886792436754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.712 | 5.712 | 5.712 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 119.18812 119.18812 -22.822439 -22.822439 274.72906 274.72906 10513078 10513078 11.983508 11.983508 35000 117.1484 117.1484 -19.341629 -19.341629 264.04922 264.04922 12395363 12395363 10.522309 10.522309 Loop time of 1.71848 on 1 procs for 1000 steps with 4000 atoms Performance: 50.277 ns/day, 0.477 hours/ns, 581.908 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2306 | 1.2306 | 1.2306 | 0.0 | 71.61 Neigh | 0.082934 | 0.082934 | 0.082934 | 0.0 | 4.83 Comm | 0.01437 | 0.01437 | 0.01437 | 0.0 | 0.84 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37643 | 0.37643 | 0.37643 | 0.0 | 21.90 Other | | 0.01411 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1527 ave 1527 max 1527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 3.9105 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.984533099687, Press = 30.8201647568025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.75 | 5.75 | 5.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 117.1484 117.1484 -19.341629 -19.341629 264.04922 264.04922 12395363 12395363 10.522309 10.522309 36000 122.92781 122.92781 -16.863904 -16.863904 270.43656 270.43656 14668925 14668925 9.2685542 9.2685542 Loop time of 1.66725 on 1 procs for 1000 steps with 4000 atoms Performance: 51.822 ns/day, 0.463 hours/ns, 599.792 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2757 | 1.2757 | 1.2757 | 0.0 | 76.52 Neigh | 0.064871 | 0.064871 | 0.064871 | 0.0 | 3.89 Comm | 0.014184 | 0.014184 | 0.014184 | 0.0 | 0.85 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29828 | 0.29828 | 0.29828 | 0.0 | 17.89 Other | | 0.01417 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1436 ave 1436 max 1436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13012 ave 13012 max 13012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13012 Ave neighs/atom = 3.253 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.995685231308, Press = 30.1542104023721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.792 | 5.792 | 5.792 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 122.92781 122.92781 -16.863904 -16.863904 270.43656 270.43656 14668925 14668925 9.2685542 9.2685542 37000 125.8172 125.8172 -14.197754 -14.197754 270.86843 270.86843 17322062 17322062 7.8927226 7.8927226 Loop time of 1.51262 on 1 procs for 1000 steps with 4000 atoms Performance: 57.119 ns/day, 0.420 hours/ns, 661.104 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0261 | 1.0261 | 1.0261 | 0.0 | 67.83 Neigh | 0.043159 | 0.043159 | 0.043159 | 0.0 | 2.85 Comm | 0.033321 | 0.033321 | 0.033321 | 0.0 | 2.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35656 | 0.35656 | 0.35656 | 0.0 | 23.57 Other | | 0.05347 | | | 3.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1359 ave 1359 max 1359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11008 ave 11008 max 11008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11008 Ave neighs/atom = 2.752 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.002180940618, Press = 29.4793394933302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 125.8172 125.8172 -14.197754 -14.197754 270.86843 270.86843 17322062 17322062 7.8927226 7.8927226 38000 128.04437 128.04437 -12.493892 -12.493892 271.88081 271.88081 20446978 20446978 6.6021405 6.6021405 Loop time of 1.4154 on 1 procs for 1000 steps with 4000 atoms Performance: 61.043 ns/day, 0.393 hours/ns, 706.513 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99155 | 0.99155 | 0.99155 | 0.0 | 70.05 Neigh | 0.073377 | 0.073377 | 0.073377 | 0.0 | 5.18 Comm | 0.012879 | 0.012879 | 0.012879 | 0.0 | 0.91 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30442 | 0.30442 | 0.30442 | 0.0 | 21.51 Other | | 0.03315 | | | 2.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1272 ave 1272 max 1272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9296 ave 9296 max 9296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9296 Ave neighs/atom = 2.324 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.008065199265, Press = 28.806927830479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.889 | 5.889 | 5.889 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 128.04437 128.04437 -12.493892 -12.493892 271.88081 271.88081 20446978 20446978 6.6021405 6.6021405 39000 130.82036 130.82036 -10.707466 -10.707466 273.79518 273.79518 24174334 24174334 5.7459831 5.7459831 Loop time of 1.35786 on 1 procs for 1000 steps with 4000 atoms Performance: 63.630 ns/day, 0.377 hours/ns, 736.454 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93179 | 0.93179 | 0.93179 | 0.0 | 68.62 Neigh | 0.15504 | 0.15504 | 0.15504 | 0.0 | 11.42 Comm | 0.012571 | 0.012571 | 0.012571 | 0.0 | 0.93 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.21504 | 0.21504 | 0.21504 | 0.0 | 15.84 Other | | 0.04338 | | | 3.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1182 ave 1182 max 1182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7878 ave 7878 max 7878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7878 Ave neighs/atom = 1.9695 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.993806357592, Press = 28.1461971399899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.973 | 5.973 | 5.973 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 130.82036 130.82036 -10.707466 -10.707466 273.79518 273.79518 24174334 24174334 5.7459831 5.7459831 40000 132.4155 132.4155 -9.1330439 -9.1330439 273.83525 273.83525 28593728 28593728 4.9523682 4.9523682 Loop time of 1.23834 on 1 procs for 1000 steps with 4000 atoms Performance: 69.771 ns/day, 0.344 hours/ns, 807.534 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89874 | 0.89874 | 0.89874 | 0.0 | 72.58 Neigh | 0.064781 | 0.064781 | 0.064781 | 0.0 | 5.23 Comm | 0.011733 | 0.011733 | 0.011733 | 0.0 | 0.95 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.25054 | 0.25054 | 0.25054 | 0.0 | 20.23 Other | | 0.0125 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1120 ave 1120 max 1120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6690 ave 6690 max 6690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6690 Ave neighs/atom = 1.6725 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.000804054785, Press = 27.4976827142037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.035 | 6.035 | 6.035 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 132.4155 132.4155 -9.1330439 -9.1330439 273.83525 273.83525 28593728 28593728 4.9523682 4.9523682 41000 132.79315 132.79315 -7.8163278 -7.8163278 272.01858 272.01858 33809824 33809824 4.2039111 4.2039111 Loop time of 1.19955 on 1 procs for 1000 steps with 4000 atoms Performance: 72.027 ns/day, 0.333 hours/ns, 833.649 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73655 | 0.73655 | 0.73655 | 0.0 | 61.40 Neigh | 0.10702 | 0.10702 | 0.10702 | 0.0 | 8.92 Comm | 0.011644 | 0.011644 | 0.011644 | 0.0 | 0.97 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31164 | 0.31164 | 0.31164 | 0.0 | 25.98 Other | | 0.03266 | | | 2.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1076 ave 1076 max 1076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5684 ave 5684 max 5684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5684 Ave neighs/atom = 1.421 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.014306376892, Press = 26.8629276584958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.137 | 6.137 | 6.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 132.79315 132.79315 -7.8163278 -7.8163278 272.01858 272.01858 33809824 33809824 4.2039111 4.2039111 42000 129.87712 129.87712 -6.7121288 -6.7121288 264.24117 264.24117 39947162 39947162 3.4949797 3.4949797 Loop time of 1.19834 on 1 procs for 1000 steps with 4000 atoms Performance: 72.100 ns/day, 0.333 hours/ns, 834.490 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76849 | 0.76849 | 0.76849 | 0.0 | 64.13 Neigh | 0.10894 | 0.10894 | 0.10894 | 0.0 | 9.09 Comm | 0.011514 | 0.011514 | 0.011514 | 0.0 | 0.96 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29621 | 0.29621 | 0.29621 | 0.0 | 24.72 Other | | 0.01316 | | | 1.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1019 ave 1019 max 1019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4798 Ave neighs/atom = 1.1995 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.973465513848, Press = 26.2434193826711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.251 | 6.251 | 6.251 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 129.87712 129.87712 -6.7121288 -6.7121288 264.24117 264.24117 39947162 39947162 3.4949797 3.4949797 43000 134.31402 134.31402 -5.9781776 -5.9781776 271.40476 271.40476 47188089 47188089 3.0236045 3.0236045 Loop time of 1.17138 on 1 procs for 1000 steps with 4000 atoms Performance: 73.759 ns/day, 0.325 hours/ns, 853.696 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59059 | 0.59059 | 0.59059 | 0.0 | 50.42 Neigh | 0.11017 | 0.11017 | 0.11017 | 0.0 | 9.41 Comm | 0.011149 | 0.011149 | 0.011149 | 0.0 | 0.95 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44664 | 0.44664 | 0.44664 | 0.0 | 38.13 Other | | 0.0128 | | | 1.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 967 ave 967 max 967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4112 ave 4112 max 4112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4112 Ave neighs/atom = 1.028 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.95130200245, Press = 25.6415398274459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.377 | 6.377 | 6.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 134.31402 134.31402 -5.9781776 -5.9781776 271.40476 271.40476 47188089 47188089 3.0236045 3.0236045 44000 135.75053 135.75053 -5.3592522 -5.3592522 272.98644 272.98644 55747401 55747401 2.5974136 2.5974136 Loop time of 1.03594 on 1 procs for 1000 steps with 4000 atoms Performance: 83.403 ns/day, 0.288 hours/ns, 965.309 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64693 | 0.64693 | 0.64693 | 0.0 | 62.45 Neigh | 0.088552 | 0.088552 | 0.088552 | 0.0 | 8.55 Comm | 0.010319 | 0.010319 | 0.010319 | 0.0 | 1.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23838 | 0.23838 | 0.23838 | 0.0 | 23.01 Other | | 0.05171 | | | 4.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3550 ave 3550 max 3550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3550 Ave neighs/atom = 0.8875 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.947576517301, Press = 25.0579654536493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.515 | 6.515 | 6.515 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 135.75053 135.75053 -5.3592522 -5.3592522 272.98644 272.98644 55747401 55747401 2.5974136 2.5974136 45000 136.04041 136.04041 -4.9125913 -4.9125913 272.68313 272.68313 65885299 65885299 2.2151176 2.2151176 Loop time of 1.04017 on 1 procs for 1000 steps with 4000 atoms Performance: 83.063 ns/day, 0.289 hours/ns, 961.379 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54599 | 0.54599 | 0.54599 | 0.0 | 52.49 Neigh | 0.081514 | 0.081514 | 0.081514 | 0.0 | 7.84 Comm | 0.070235 | 0.070235 | 0.070235 | 0.0 | 6.75 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.3107 | 0.3107 | 0.3107 | 0.0 | 29.87 Other | | 0.03171 | | | 3.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 879 ave 879 max 879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3064 ave 3064 max 3064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3064 Ave neighs/atom = 0.766 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.956638677884, Press = 24.4933161586067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.721 | 6.721 | 6.721 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 136.04041 136.04041 -4.9125913 -4.9125913 272.68313 272.68313 65885299 65885299 2.2151176 2.2151176 46000 138.67642 138.67642 -4.2777015 -4.2777015 276.55445 276.55445 77842223 77842223 1.9184783 1.9184783 Loop time of 1.02522 on 1 procs for 1000 steps with 4000 atoms Performance: 84.274 ns/day, 0.285 hours/ns, 975.398 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57895 | 0.57895 | 0.57895 | 0.0 | 56.47 Neigh | 0.095274 | 0.095274 | 0.095274 | 0.0 | 9.29 Comm | 0.070172 | 0.070172 | 0.070172 | 0.0 | 6.84 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26925 | 0.26925 | 0.26925 | 0.0 | 26.26 Other | | 0.01154 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 826 ave 826 max 826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2626 Ave neighs/atom = 0.6565 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.95565973295, Press = 23.947381602531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.891 | 6.891 | 6.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 138.67642 138.67642 -4.2777015 -4.2777015 276.55445 276.55445 77842223 77842223 1.9184783 1.9184783 47000 140.0844 140.0844 -3.5704639 -3.5704639 277.91008 277.91008 91939489 91939489 1.6369516 1.6369516 Loop time of 1.01384 on 1 procs for 1000 steps with 4000 atoms Performance: 85.221 ns/day, 0.282 hours/ns, 986.353 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51765 | 0.51765 | 0.51765 | 0.0 | 51.06 Neigh | 0.063674 | 0.063674 | 0.063674 | 0.0 | 6.28 Comm | 0.0099673 | 0.0099673 | 0.0099673 | 0.0 | 0.98 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.35079 | 0.35079 | 0.35079 | 0.0 | 34.60 Other | | 0.07171 | | | 7.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 771 ave 771 max 771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2228 ave 2228 max 2228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2228 Ave neighs/atom = 0.557 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.965987663966, Press = 23.420024411519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.142 | 7.142 | 7.142 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 140.0844 140.0844 -3.5704639 -3.5704639 277.91008 277.91008 91939489 91939489 1.6369516 1.6369516 48000 137.58939 137.58939 -3.1707713 -3.1707713 272.31007 272.31007 1.0849543e+08 1.0849543e+08 1.3702431 1.3702431 Loop time of 1.01109 on 1 procs for 1000 steps with 4000 atoms Performance: 85.452 ns/day, 0.281 hours/ns, 989.031 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49104 | 0.49104 | 0.49104 | 0.0 | 48.56 Neigh | 0.12581 | 0.12581 | 0.12581 | 0.0 | 12.44 Comm | 0.0097969 | 0.0097969 | 0.0097969 | 0.0 | 0.97 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.35276 | 0.35276 | 0.35276 | 0.0 | 34.89 Other | | 0.03167 | | | 3.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 724 ave 724 max 724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1890 ave 1890 max 1890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1890 Ave neighs/atom = 0.4725 Neighbor list builds = 44 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.971796540287, Press = 22.9108466316408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.421 | 7.421 | 7.421 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 137.58939 137.58939 -3.1707713 -3.1707713 272.31007 272.31007 1.0849543e+08 1.0849543e+08 1.3702431 1.3702431 49000 136.78337 136.78337 -2.8609967 -2.8609967 270.1515 270.1515 1.279344e+08 1.279344e+08 1.1362351 1.1362351 Loop time of 0.969335 on 1 procs for 1000 steps with 4000 atoms Performance: 89.133 ns/day, 0.269 hours/ns, 1031.635 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52332 | 0.52332 | 0.52332 | 0.0 | 53.99 Neigh | 0.1749 | 0.1749 | 0.1749 | 0.0 | 18.04 Comm | 0.0095408 | 0.0095408 | 0.0095408 | 0.0 | 0.98 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23024 | 0.23024 | 0.23024 | 0.0 | 23.75 Other | | 0.03131 | | | 3.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 681 ave 681 max 681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1584 ave 1584 max 1584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584 Ave neighs/atom = 0.396 Neighbor list builds = 46 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.923066879741, Press = 22.4196998953211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.728 | 7.728 | 7.728 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 136.78337 136.78337 -2.8609967 -2.8609967 270.1515 270.1515 1.279344e+08 1.279344e+08 1.1362351 1.1362351 50000 138.77678 138.77678 -2.3308606 -2.3308606 272.98231 272.98231 1.5076643e+08 1.5076643e+08 0.97986276 0.97986276 Loop time of 0.996541 on 1 procs for 1000 steps with 4000 atoms Performance: 86.700 ns/day, 0.277 hours/ns, 1003.471 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44233 | 0.44233 | 0.44233 | 0.0 | 44.39 Neigh | 0.14019 | 0.14019 | 0.14019 | 0.0 | 14.07 Comm | 0.0095215 | 0.0095215 | 0.0095215 | 0.0 | 0.96 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39322 | 0.39322 | 0.39322 | 0.0 | 39.46 Other | | 0.01124 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 645 ave 645 max 645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1352 Ave neighs/atom = 0.338 Neighbor list builds = 48 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.909828856761, Press = 21.9460935437926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.157 | 8.157 | 8.157 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 138.77678 138.77678 -2.3308606 -2.3308606 272.98231 272.98231 1.5076643e+08 1.5076643e+08 0.97986276 0.97986276 51000 138.90859 138.90859 -1.928644 -1.928644 272.45917 272.45917 1.777627e+08 1.777627e+08 0.84102458 0.84102458 Loop time of 0.994189 on 1 procs for 1000 steps with 4000 atoms Performance: 86.905 ns/day, 0.276 hours/ns, 1005.845 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50872 | 0.50872 | 0.50872 | 0.0 | 51.17 Neigh | 0.13286 | 0.13286 | 0.13286 | 0.0 | 13.36 Comm | 0.029145 | 0.029145 | 0.029145 | 0.0 | 2.93 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31228 | 0.31228 | 0.31228 | 0.0 | 31.41 Other | | 0.01115 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 608 ave 608 max 608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1174 ave 1174 max 1174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1174 Ave neighs/atom = 0.2935 Neighbor list builds = 51 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.916426335952, Press = 21.4897405691311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.536 | 8.536 | 8.536 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 138.90859 138.90859 -1.928644 -1.928644 272.45917 272.45917 1.777627e+08 1.777627e+08 0.84102458 0.84102458 52000 141.87365 141.87365 -1.7576013 -1.7576013 277.8644 277.8644 2.095419e+08 2.095419e+08 0.71951462 0.71951462 Loop time of 1.01515 on 1 procs for 1000 steps with 4000 atoms Performance: 85.110 ns/day, 0.282 hours/ns, 985.075 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46852 | 0.46852 | 0.46852 | 0.0 | 46.15 Neigh | 0.12188 | 0.12188 | 0.12188 | 0.0 | 12.01 Comm | 0.0092409 | 0.0092409 | 0.0092409 | 0.0 | 0.91 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38439 | 0.38439 | 0.38439 | 0.0 | 37.87 Other | | 0.0311 | | | 3.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 579 ave 579 max 579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 992 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 992 Ave neighs/atom = 0.248 Neighbor list builds = 54 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.926159281443, Press = 21.049897674973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.058 | 9.058 | 9.058 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 141.87365 141.87365 -1.7576013 -1.7576013 277.8644 277.8644 2.095419e+08 2.095419e+08 0.71951462 0.71951462 53000 139.15086 139.15086 -1.5850259 -1.5850259 272.26311 272.26311 2.4674871e+08 2.4674871e+08 0.60475919 0.60475919 Loop time of 1.04048 on 1 procs for 1000 steps with 4000 atoms Performance: 83.038 ns/day, 0.289 hours/ns, 961.091 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40151 | 0.40151 | 0.40151 | 0.0 | 38.59 Neigh | 0.30198 | 0.30198 | 0.30198 | 0.0 | 29.02 Comm | 0.029375 | 0.029375 | 0.029375 | 0.0 | 2.82 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29641 | 0.29641 | 0.29641 | 0.0 | 28.49 Other | | 0.01118 | | | 1.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 563 ave 563 max 563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 866 ave 866 max 866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 866 Ave neighs/atom = 0.2165 Neighbor list builds = 57 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 246748707.808571 A^3 has become larger than 234283138.936338 A^3. Aborting calculation. Total wall time: 0:05:41